diff --git a/cell2mol/c2m_driver.py b/cell2mol/c2m_driver.py
index ba2f0b90f..9baee0dda 100644
--- a/cell2mol/c2m_driver.py
+++ b/cell2mol/c2m_driver.py
@@ -60,8 +60,10 @@
     ################################
     ### PREPARES THE CELL OBJECT ###
     ################################
-    print(f"INITIATING cell object from input") 
-
+    version = "2.0"
+    print(f"cell2mol version {version}")
+    print(f"INITIATING cell object from info path: {infopath}") 
+    print(f"Debug level: {debug}")  
     # Reads reference molecules from info file, as well as labels and coordinates
     labels, pos, ref_labels, ref_fracs, cellvec, cellparam = readinfo(infopath)
     # Initiates cell
@@ -69,7 +71,7 @@
     # Loads the reference molecules and checks_missing_H
     # TODO : reconstruct the unit cell without using reference molecules
     # TODO : reconstruct the unit cell using (only reconstruction of) reference molecules and Space group
-    newcell.get_reference_molecules(ref_labels, ref_fracs, debug=2) 
+    newcell.get_reference_molecules(ref_labels, ref_fracs, debug=debug) 
     newcell.assess_errors()
     newcell.save(ref_cell_fname)
     ######################
diff --git a/cell2mol/cell_reconstruction.py b/cell2mol/cell_reconstruction.py
index 3b5253e2b..a8a8d0973 100644
--- a/cell2mol/cell_reconstruction.py
+++ b/cell2mol/cell_reconstruction.py
@@ -204,15 +204,15 @@ def fragments_reconstruct(moleclist: list, fraglist: list, Hlist: list, refmolec
 
     # Reconstruct Hydrogens with remaining Fragments
     if len(remfrag) > 0 and len(Hlist) > 0:
-        print("FRAG_RECONSTRUCT.", len(fraglist), "molecules submitted to sequential with All")
-        for frag in fraglist:
-            print(frag.formula, frag.subtype, frag.labels)
+        print("FRAG_RECONSTRUCT.", len(fraglist), "fragments submitted to sequential with All")
+        if debug >= 2: 
+            for frag in fraglist:
+                print("FRAG_RECONSTRUCT.", frag.formula, frag.subtype, frag.labels)
+
         finalmols, remfrag = sequential(fraglist, refmoleclist, cellvec, factor, metal_factor, "All", debug)
         moleclist.extend(finalmols)
         print(f"{finalmols=}")
         print(f"{remfrag=}")
-        for i, g in enumerate(finalmols):
-            if debug == 1: writexyz("/Users/ycho/cell2mol/cell2mol/test/YOBCUO/", f"reorder_molec_{i}.xyz", g.labels, g.coord)
 
         if len(remfrag) > 0: Warning = True;  print("FRAG_RECONSTRUCT. Remaining after Hydrogen reconstruction",remfrag)
         else:                Warning = False; print("FRAG_RECONSTRUCT. No remaining Molecules after Hydrogen reconstruction")
@@ -353,13 +353,13 @@ def sequential(fragmentlist: list, refmoleclist: list, cellvec: list, factor: fl
             for i in range(0, len(list2)):
                 if i == Frag2_toallocate:   sublist.append(list2[i])
                 elif i != Frag2_toallocate: keeplist2.append(list2[i])
-                
-            print(f"sublist", len(sublist), [s.formula for s in sublist] )
-            print("list1", len(list1), [s.formula for s in list1])
-            print("list2", len(list2),[s.formula for s in list2])
-            print(f"keeplist1", len(keeplist1), [s.formula for s in keeplist1])
-            print(f"keeplist2", len(keeplist2), [s.formula for s in keeplist2])
-            print("")
+            if debug >= 2:    
+                print(f"sublist", len(sublist), [s.formula for s in sublist] )
+                print("list1", len(list1), [s.formula for s in list1])
+                print("list2", len(list2),[s.formula for s in list2])
+                print(f"keeplist1", len(keeplist1), [s.formula for s in keeplist1])
+                print(f"keeplist2", len(keeplist2), [s.formula for s in keeplist2])
+                print("")
         #################
         #  This part evaluates that the fragments that are going to be combined, can form one of the reference molecules. The resulting number of atoms is used.
         #################
@@ -373,9 +373,6 @@ def sequential(fragmentlist: list, refmoleclist: list, cellvec: list, factor: fl
             #  Here, the function "combine" is called. It will try cell translations of one fragment, and check whether it eventually combines with the second fragment into either a bigger fragment or a molecule
             #################
             goodlist, avglist, badlist = combine(sublist, refmoleclist, cellvec, threshold_tmat, factor, metal_factor, debug=debug)
-            print(f"{goodlist=}")
-            print(f"{avglist=}")
-            print(f"{badlist=}")
             
             #################
             #  This part handles the results of combine
@@ -516,8 +513,9 @@ def combine(tobemerged: list, references: list, cellvec: list, threshold_tmat: f
                             lig.get_denticity(debug=debug)
                         for met in reordered_newmolec.metals:                         
                             met.get_coordination_geometry(debug=debug) 
-                    print(f"{reordered_newmolec=}")
-                    issame = compare_species(reordered_newmolec, ref, debug=2)
+                    if debug >= 1: print(f"COMBINE: {reordered_newmolec.fomula=}")
+                    if debug >= 1: print(f"COMBINE: {reordered_newmolec=}")
+                    issame = compare_species(reordered_newmolec, ref, debug=debug)
                     if issame:    ## Then is a molecule that appears in the reference list 
                         found = True 
                         reordered_newmolec.subtype = ref.subtype
diff --git a/cell2mol/charge_assignment.py b/cell2mol/charge_assignment.py
index d26adfc7a..4975d38a7 100644
--- a/cell2mol/charge_assignment.py
+++ b/cell2mol/charge_assignment.py
@@ -174,7 +174,7 @@ def get_protonation_states_specie(specie: object, debug: int=0) -> list:
         for i in range(len(specie.labels)):
             empty_list.append(int(0))
         empty_protonation = protonation(specie.labels, specie.coord, specie.cov_factor, int(0), empty_list, empty_list, empty_list, empty_list, typ="Empty", parent=specie)
-        print("CREATED EMPTY PROTONATION", empty_protonation)
+        if debug >= 2: print("    CREATED EMPTY PROTONATION", empty_protonation)
         return list([empty_protonation])
 
     ## If specie.subtype == "ligand": 
@@ -211,8 +211,6 @@ def get_protonation_states_specie(specie: object, debug: int=0) -> list:
             if debug >= 2: print("        GET_PROTONATION_STATES: addressing group with hapticity:", g.haptic_type)
             if debug >= 2: print("        GET_PROTONATION_STATES: and parent indices:", parent_indices)
 
-
-
             if "h5-Cp" in g.haptic_type and not Selected_Hapticity:
                 Selected_Hapticity = True
                 tobeadded = 1
@@ -555,7 +553,7 @@ def get_protonation_states_specie(specie: object, debug: int=0) -> list:
                 if debug >= 2:  print(f"        GET_PROTONATION_STATES: Protonation SAVED with {added_atoms} atoms added to ligand. status={new_prot.status}")
             else:
                 if debug >= 2:  print(f"        GET_PROTONATION_STATES: Protonation DISCARDED. Steric Clashes found when adding atoms. status={new_prot.status}")
-    print(f"{protonation_states=}")            
+    if debug >= 2: print(f"        GET_PROTONATION_STATES:{protonation_states=}")            
     return protonation_states 
 
 #######################################################
@@ -567,7 +565,6 @@ def get_charge(ich: int, prot: object, allow: bool=True, debug: int=0):
 
     natoms = prot.natoms
     atnums = prot.atnums
-    if debug >= 2: print(f"*****get_charge******")
 
     ##########################
     # xyz2mol is called here #
@@ -583,7 +580,7 @@ def get_charge(ich: int, prot: object, allow: bool=True, debug: int=0):
 
     # Smiles are generated with rdkit
     smiles = Chem.MolToSmiles(mols[0])
-    print(f"{smiles=}")
+    if debug >= 2: print(f"GET_CHARGE. {smiles=}")
     # Gets the resulting charges
     atom_charge = []
     total_charge = 0
@@ -838,7 +835,7 @@ def balance_charge(unique_indices: list, unique_species: list, debug: int=0) ->
 
             final_charge_distribution = []
             for idx, d in enumerate(alldistr):
-                print(f"{d=}")
+                if debug >= 2: print(f"BALANCE: distribution={d}")
                 final_charge = np.sum(d)
                 if final_charge == 0:
                     final_charge_distribution.append(d)
@@ -875,12 +872,12 @@ def prepare_unresolved(unique_indices: list, unique_species: list, distributions
     return list_molecules, list_indices, list_options
 
 #######################################################    
-def set_charges_create_bonds (specie, unique_indices, unique_species, final_charge_distribution, debug):
+def set_target_charge (specie, unique_indices, unique_species, final_charge_distribution, debug):
         
     spec = unique_species[specie.unique_index]
     indices = [index for index, value in enumerate(unique_indices) if value == specie.unique_index]
     target_charge = [final_charge_distribution[i] for i in indices][0] 
-    if debug > 1: print(spec, indices, target_charge)
+    if debug > 1: print("SET_TARGET_CHARGE:", spec, indices, target_charge)
     
     if (specie.subtype == "molecule" and specie.iscomplex == False) or (specie.subtype == "ligand"):
         formula = specie.formula
@@ -891,49 +888,47 @@ def set_charges_create_bonds (specie, unique_indices, unique_species, final_char
         charge_list = spec.possible_cs
     
     if target_charge in charge_list:           
-        if debug > 1: print(f"Target charge {target_charge} of {formula} exists in {charge_list}." )
+        if debug > 1: print(f"SET_TARGET_CHARGE: Target charge {target_charge} of {formula} exists in {charge_list}." )
     else:
-        if debug > 1: print(f"ERROR: Target charge {target_charge} of {formula} does not exist in {charge_list}." )
+        if debug >= 1: print(f"SET_TARGET_CHARGE: ERROR!! Target charge {target_charge} of {formula} does not exist in {charge_list}." )
         return None
         
     if (specie.subtype == "molecule" and specie.iscomplex == False) or (specie.subtype == "ligand"):
-        print(specie.formula)
+        if debug > 1: print("SET_TARGET_CHARGE:", specie.formula)
         specie.get_protonation_states(debug=debug)
         specie.get_possible_cs(debug=debug)
         formula = specie.formula
         charge_list = [cs.corr_total_charge for cs in specie.possible_cs]        
         
         if target_charge in charge_list:
-            if debug > 1: print(f"Target charge {target_charge} of {formula} exists in {charge_list}.")
+            if debug > 1: print(f"SET_TARGET_CHARGE: Target charge {target_charge} of {formula} exists in {charge_list}.")
             idx = charge_list.index(target_charge)
             cs = specie.possible_cs[idx]
-            #prot = cs.protonation
             specie.set_charges(cs.corr_total_charge, cs.corr_atom_charges, cs.smiles, cs.rdkit_obj)
-
         else:
-            if debug > 1: print(f"ERROR: Target charge {target_charge} of {formula} does not exist in {charge_list}." )
+            if debug >= 1: print(f"SET_TARGET_CHARGE: ERROR!! Target charge {target_charge} of {formula} does not exist in {charge_list}." )
             return None
                     
     elif specie.subtype == "metal":
-        print(specie.label)
+        if debug > 1: print("SET_TARGET_CHARGE:", specie.label)
         specie.get_possible_cs(debug=debug)
         formula = specie.label
         charge_list = spec.possible_cs        
 
         if target_charge in charge_list:
-            if debug > 1: print(f"Target charge {target_charge} of {formula} exists in {charge_list}." )
+            if debug > 1: print(f"SET_TARGET_CHARGE: Target charge {target_charge} of {formula} exists in {charge_list}." )
             idx = charge_list.index(target_charge)
             cs = specie.possible_cs[idx]
             specie.set_charge(cs)         
         else:
-            if debug > 1: print(f"ERROR: Target charge {target_charge} of {formula} does not exist in {charge_list}." )
+            if debug >= 1: print(f"SET_TARGET_CHARGE: ERROR!! Target charge {target_charge} of {formula} does not exist in {charge_list}." )
             return None  
 #######################################################
 def prepare_mols_v4 (moleclist: list, unique_indices: list, unique_species: list, final_charge_distribution: list, debug: int=0):
     count = 0 
     for mol in moleclist:
         if mol.iscomplex == False:
-            set_charges_create_bonds(mol, unique_indices, unique_species, final_charge_distribution, debug)
+            set_target_charge(mol, unique_indices, unique_species, final_charge_distribution, debug)
             count += 1
         
         elif mol.iscomplex:
@@ -941,7 +936,7 @@ def prepare_mols_v4 (moleclist: list, unique_indices: list, unique_species: list
             tmp_smiles = []
             
             for lig in mol.ligands:            
-                set_charges_create_bonds(lig, unique_indices, unique_species, final_charge_distribution, debug)
+                set_target_charge(lig, unique_indices, unique_species, final_charge_distribution, debug)
                 count += 1
                  
                 tmp_smiles.append(lig.smiles)
@@ -950,7 +945,7 @@ def prepare_mols_v4 (moleclist: list, unique_indices: list, unique_species: list
                     tmp_atcharge[a] = lig.atomic_charges[kdx]
                     
             for met in mol.metals:        
-                set_charges_create_bonds(met, unique_indices, unique_species, final_charge_distribution, debug)
+                set_target_charge(met, unique_indices, unique_species, final_charge_distribution, debug)
                 count += 1
                 parent_index = met.get_parent_index("molecule")
                 tmp_atcharge[parent_index] = met.charge     
@@ -1119,10 +1114,9 @@ def correct_smiles_ligand(ligand: object, debug: int=0) -> Tuple[str, object]:
                        
     # Sets bond information and hybridization
     for jdx, atom in enumerate(ligand.atoms):
-        if debug >=2: print(jdx, atom.label)
         nbonds = 0
         for b in atom.bonds:
-            if debug >=1: print(b.atom1.label, b.atom2.label, b.order)
+            # if debug >=2 : print(b.atom1.label, b.atom2.label, b.order)
             ismetal_1 = elemdatabase.elementblock[b.atom1.label] == "d" or elemdatabase.elementblock[b.atom1.label] == "f"
             ismetal_2 = elemdatabase.elementblock[b.atom2.label] == "d" or elemdatabase.elementblock[b.atom2.label] == "f"
             if ismetal_1 or ismetal_2:
@@ -1130,7 +1124,7 @@ def correct_smiles_ligand(ligand: object, debug: int=0) -> Tuple[str, object]:
             else:
                 begin_idx = b.atom1.get_parent_index("ligand")
                 end_idx = b.atom2.get_parent_index("ligand")
-                if debug >=2: print(begin_idx, end_idx)
+                # if debug >=2: print(begin_idx, end_idx)
                 nbonds += 1
                 if b.order== 1.0: 
                     btype = Chem.BondType.SINGLE
@@ -1163,6 +1157,11 @@ def correct_smiles_ligand(ligand: object, debug: int=0) -> Tuple[str, object]:
     ## visulize a corrected rdkit object
     if debug >=2:
         from IPython.display import display
+        from rdkit.Chem.Draw import IPythonConsole
+        IPythonConsole.drawOptions.addAtomIndices = True
+        IPythonConsole.molSize = 300,300
+
+        print(f"{ligand.formula=} {smiles=}")
         display(mol_with_atom_index(obj))
 
     return smiles, obj
@@ -1229,7 +1228,7 @@ def get_smiles_complex (mol: object, debug: int=0) -> Tuple[str, object]:
         IPythonConsole.drawOptions.addAtomIndices = True
         IPythonConsole.molSize = 300,300
 
-        print(f"{smiles=}")
+        print(f"{mol.formula=} {smiles=}")
         display(obj)
 
     return smiles, obj
diff --git a/cell2mol/classes.py b/cell2mol/classes.py
index 0c9127c19..431ca9ad5 100644
--- a/cell2mol/classes.py
+++ b/cell2mol/classes.py
@@ -352,9 +352,10 @@ def __repr__(self):
         return to_print
 
     ############
-    def get_spin(self):
+    def get_spin(self, debug: int=0):   
         if self.iscomplex:  self.spin = assign_spin_complexes(self) 
         else :              self.spin = 1
+        if debug >=1: print(f"GET_SPIN: Spin multiplicity of the complex {self.formula} is assigned as {self.spin}\n")
         return self.spin
                 
     ############
@@ -368,7 +369,7 @@ def reset_charge(self):
                 met.reset_charge()
 
     ############
-    def split_complex(self, debug: int=2):
+    def split_complex(self, debug: int=0):
         if not hasattr(self,"atoms"): self.set_atoms()
         if not self.iscomplex:        self.ligands = None; self.metals = None
         else: 
@@ -387,9 +388,8 @@ def split_complex(self, debug: int=2):
             rest_indices = extract_from_list(rest_idx, self.indices, dimension=1)
             rest_radii   = extract_from_list(rest_idx, self.radii, dimension=1)
             rest_atoms   = extract_from_list(rest_idx, self.atoms, dimension=1)
-            if debug > 0: 
+            if debug >= 2: 
                 print(f"SPLIT COMPLEX: rest labels: {rest_labels}")
-                print(f"SPLIT COMPLEX: rest coord: {rest_coord}")
                 print(f"SPLIT COMPLEX: rest indices: {rest_indices}")
                 print(f"SPLIT COMPLEX: rest radii: {rest_radii}")
 
@@ -560,17 +560,17 @@ def check_coordination(self, debug: int=0):
     #######################################################
     def get_denticity(self, debug: int=0):
         if not hasattr(self,"groups"):      self.split_ligand(debug=debug)
-        if debug > 0: print(f"LIGAND.Get_denticity: checking connectivity of ligand {self.formula}")
-        if debug > 0: print(f"LIGAND.Get_denticity: initial connectivity is {len(self.connected_idx)}")
+        if debug > 1: print(f"LIGAND.Get_denticity: checking connectivity of ligand {self.formula}")
+        if debug > 1: print(f"LIGAND.Get_denticity: initial connectivity is {len(self.connected_idx)}")
         self.denticity = 0
         for g in self.groups:
             #if debug > 0: print(f"LIGAND.Get_denticity: checking denticity of group \n{g}\n{g.madjnum=}\n{g.madjmat=}")
             self.denticity += g.get_denticity(debug=debug)      ## A check is also performed at the group level
-        if debug > 0: print(f"LIGAND.Get_denticity: final connectivity is {self.denticity}")
+        if debug > 0: print(f"LIGAND.Get_denticity: final connectivity of ligand {self.formula} is {self.denticity}")
         return self.denticity 
 
     #######################################################
-    def split_ligand(self, debug: int=2):
+    def split_ligand(self, debug: int=0):
         # Split the "ligand to obtain the groups
         self.groups = []
         # Identify Connected and Unconnected atoms (to the metal)
@@ -578,27 +578,24 @@ def split_ligand(self, debug: int=2):
 
         ## Creates the list of variables
         conn_idx     = self.connected_idx
-        # if debug > 0: 
-        print(f"LIGAND.SPLIT_LIGAND: {self.indices=}")
-        # if debug > 0: 
-        print(f"LIGAND.SPLIT_LIGAND: {conn_idx=}")
+        if debug > 0: print(f"\nLIGAND.SPLIT_LIGAND: splitting {self.formula} into groups")
+        if debug >= 2:
+            print(f"LIGAND.SPLIT_LIGAND: {self.indices=}") 
+            print(f"LIGAND.SPLIT_LIGAND: {conn_idx=}")
         conn_labels  = extract_from_list(conn_idx, self.labels, dimension=1)
         conn_coord   = extract_from_list(conn_idx, self.coord, dimension=1)
         conn_radii   = extract_from_list(conn_idx, self.radii, dimension=1)
         conn_atoms   = extract_from_list(conn_idx, self.atoms, dimension=1)
-        print(f"LIGAND.SPLIT_LIGAND: {conn_labels=}")
-        print(f"LIGAND.SPLIT_LIGAND: {conn_coord=}")
-        print(f"LIGAND.SPLIT_LIGAND: {conn_radii=}")
-        # print(f"LIGAND.SPLIT_LIGAND: {conn_atoms=}")
+        if debug >= 2: print(f"LIGAND.SPLIT_LIGAND: {conn_labels=}")
+
         if hasattr(self,"cov_factor"): blocklist = split_species(conn_labels, conn_coord, radii=conn_radii, cov_factor=self.cov_factor, debug=debug)
         else:                          blocklist = split_species(conn_labels, conn_coord, radii=conn_radii, debug=debug)      
-        print(f"blocklist={blocklist}")
+        if debug >= 2: print(f"LIGAND.SPLIT_LIGAND: {blocklist=}")
         ## Arranges Groups 
         for b in blocklist:
-            # if debug > 0: 
-            print(f"LIGAND.SPLIT_LIGAND: block={b}")
+            if debug >= 2 : print(f"LIGAND.SPLIT_LIGAND: block={b}")
             gr_indices = extract_from_list(b, conn_idx, dimension=1)
-            # if debug > 0: print(f"LIGAND.SPLIT_LIGAND: {gr_indices=}")
+            # if debug > 1: print(f"LIGAND.SPLIT_LIGAND: {gr_indices=}")
             gr_labels  = extract_from_list(b, conn_labels, dimension=1)
             gr_coord   = extract_from_list(b, conn_coord, dimension=1)
             gr_radii   = extract_from_list(b, conn_radii, dimension=1)
@@ -619,16 +616,17 @@ def split_ligand(self, debug: int=2):
             newgroup.get_hapticity(debug=debug)
             newgroup, conn_idx = newgroup.check_coordination(debug=debug)
             if len(conn_idx) == len(newgroup.atoms):
-                print(f"LIGAND.SPLIT_LIGAND: group is found", newgroup)
+                if debug > 1 : print(f"LIGAND.SPLIT_LIGAND: new group is found")
                 newgroup.get_denticity(debug=debug)
                 # Top-down hierarchy
                 self.groups.append(newgroup)
             else:
-                print(f"LIGAND.SPLIT_LIGAND: group is found", newgroup)
+                if debug > 1 : print(f"enterting SPLIT_GROUP for the GROUP {newgroup.formula} with {conn_idx=}")
                 splitted_groups = split_group(newgroup, conn_idx, debug=debug)
                 for g in splitted_groups:
                     self.groups.append(g)
-        print(f"LIGAND.SPLIT_LIGAND: final groups {self.groups=}")
+        if debug > 0 : print(f"LIGAND.SPLIT_LIGAND: found groups {[ group.formula for group in self.groups]}")
+        if debug >= 2 : print(f"{self.groups}")
         return self.groups
 
     #######################################################
@@ -739,7 +737,7 @@ def get_hapticity(self, debug: int=0):
         return self.haptic_type 
 
     #######################################################
-    def check_coordination(self, debug: int=2):
+    def check_coordination(self, debug: int=0):
         if not hasattr(self,"is_haptic"): self.get_hapticity()
         if not hasattr(self,"atoms"):     self.set_atoms()
         if self.is_haptic:                self, conn_idx = coordination_correction_for_haptic(self, debug=debug)
@@ -1089,25 +1087,29 @@ def get_relative_metal_radius(self, debug: int=0):
                 haptic_center_coord = compute_centroid(np.array([atom.coord for atom in group.atoms]))
                 diff = round(get_dist(self.coord, haptic_center_coord) - elemdatabase.CovalentRadius3[haptic_center_label], 3)
                 diff_list.append(diff)     
-        print(diff_list)
-        average = round(np.average(diff_list), 3)    
-        print(average)
+        average = round(np.average(diff_list), 3)   
+
+        if debug > 1: 
+            print(f"METAL.Get_relative_metal_radius: {diff_list=}")
+            print(f"METAL.Get_relative_metal_radius: {average=}") 
+
         self.rel_metal_radius = round(average/elemdatabase.CovalentRadius3[self.label], 3)
-        
+
         return self.rel_metal_radius
     
     #######################################################
     def get_coordination_geometry(self: object, debug: int = 0):
         coord_group = self.get_connected_groups()
         self.coord_nr = len(coord_group)
-        if debug >= 1: print(f"{coord_group=}")
-        if debug >= 1: print(f"{self.coord_nr=}")
+        if debug >= 1: print(f"\nMETAL.Get_coord_geometry: {self.label}")
+        if debug >= 2: print(f"METAL.Get_coord_geometry:\n{coord_group=}")
+        if debug >= 1: print(f"METAL.Get_coord_geometry: coord_nr={self.coord_nr}")
         
         self.coord_geometry, self.geom_deviation = define_coordination_geometry(self, coord_group, debug = debug)
-        if debug >= 1: print(f"{self.coord_geometry=} {self.geom_deviation=}")
+        if debug >= 2: print(f"METAL.Get_coord_geometry: {self.coord_geometry=} {self.geom_deviation=}")
         
         self.rel_metal_radius = self.get_relative_metal_radius(debug = debug)
-        if debug >= 1: print(f"{self.rel_metal_radius=}")
+        if debug >= 2: print(f"METAL.Get_coord_geometry: {self.rel_metal_radius=}")
 
         return self.coord_geometry
 
@@ -1117,8 +1119,9 @@ def get_possible_cs(self, debug: int=0):
         return self.possible_cs
 
     #######################################################
-    def get_spin(self):
-        self.spin = assign_spin_metal(self)
+    def get_spin(self, debug: int=0):
+        self.spin = assign_spin_metal(self, debug=debug)
+        if debug >=1: print(f"GET_SPIN: Spin multiplicity of the metal {self.label} is assigned as {self.spin}")
 
     #######################################################
     def predict_charge(self, debug: int=0):
@@ -1158,7 +1161,7 @@ def __init__(self, name: str, labels: list, pos: list, cellvec: list, cellparam:
     def get_unique_species(self, debug: int=0): 
         if not hasattr(self,"is_fragmented"): self.reconstruct(debug=debug)  
         if self.is_fragmented: return None # Stopping. self.is_fragmented must be false to determine the charges of the cell
-
+        if debug >= 0: print(f"Getting unique species in cell")
         self.unique_species = []
         self.unique_indices = []
 
@@ -1172,7 +1175,7 @@ def get_unique_species(self, debug: int=0):
             if not mol.iscomplex:
                 found = False
                 for ldx, typ in enumerate(typelist_mols):   # Molecules
-                    issame = compare_species(mol, typ[0], debug=debug)
+                    issame = compare_species(mol, typ[0], debug=0)
                     if issame :
                         found = True ; kdx = typ[1]
                         if debug >= 2: print(f"Molecule {idx} is the same with {ldx} in typelist")
@@ -1189,7 +1192,7 @@ def get_unique_species(self, debug: int=0):
                 for jdx, lig in enumerate(mol.ligands):     # ligands
                     found = False
                     for ldx, typ in enumerate(typelist_ligs):
-                        issame = compare_species(lig, typ[0], debug=debug)
+                        issame = compare_species(lig, typ[0], debug=0)
                         if issame :
                             found = True ; kdx = typ[1]
                             if debug >= 2: print(f"ligand {jdx} is the same with {ldx} in typelist")
@@ -1204,7 +1207,7 @@ def get_unique_species(self, debug: int=0):
                 for jdx, met in enumerate(mol.metals):      #  metals
                     found = False
                     for ldx, typ in enumerate(typelist_mets):
-                        issame = compare_metals(met, typ[0], debug=debug)
+                        issame = compare_metals(met, typ[0], debug=0)
                         if issame :
                             found = True ; kdx = typ[1]
                             if debug >= 2: print(f"Metal {jdx} is the same with {ldx} in typelist")
@@ -1233,6 +1236,11 @@ def check_missing_H(self, debug: int=0):
 
     #######################################################
     def get_reference_molecules(self, ref_labels: list, ref_fracs: list, cov_factor: float=1.3, metal_factor: float=1.0, debug: int=0):
+        if debug >= 0:
+            print("#########################################")
+            print("  GETREFS: Generate reference molecules  ")
+            print("#########################################")
+
         # In the info file, the reference molecules only have fractional coordinates. We convert them to cartesian
         ref_pos = frac2cart_fromparam(ref_fracs, self.cellparam)
 
@@ -1251,9 +1259,9 @@ def get_reference_molecules(self, ref_labels: list, ref_fracs: list, cov_factor:
             if newmolec.iscomplex: newmolec.split_complex()
             self.refmoleclist.append(newmolec)
         
-        if debug >= 2: print(f"GETREFS: found {len(self.refmoleclist)} reference molecules")
-        if debug >= 2: print(f"GETREFS:", [ref.formula for ref in self.refmoleclist])
-        if debug >= 2: print(f"GETREFS: {self.refmoleclist}")
+        if debug >= 0: print(f"GETREFS: found {len(self.refmoleclist)} reference molecules")
+        if debug >= 0: print(f"GETREFS:", [ref.formula for ref in self.refmoleclist])
+        if debug >= 0: print(f"GETREFS: {self.refmoleclist}")
         # Checks for isolated atoms, and retrieves warning if there is any. Except if it is H, halogen (group 17) or alkalyne (group 2)
         isgood = True 
         for ref in self.refmoleclist:
@@ -1263,17 +1271,18 @@ def get_reference_molecules(self, ref_labels: list, ref_fracs: list, cov_factor:
                 if (group == 2 or group == 17) and label != "H": pass 
                 else:
                     isgood = False
-                    if debug >= 2: print(f"GETREFS: found ref molecule with only one atom {ref.labels}")
+                    if debug >= 0: print(f"GETREFS: found ref molecule with only one atom {ref.labels}")
 
         # If all good, then works with the reference molecules
         if isgood:
             for ref in self.refmoleclist:
+                if debug >= 0: print(f"GETREFS: working with {ref.formula}")
                 if ref.iscomplex: 
                     ref.get_hapticity(debug=debug)
                     for lig in ref.ligands:
-                        lig.get_denticity(debug=2)
+                        lig.get_denticity(debug=debug)
                     for met in ref.metals:                         
-                        met.get_coordination_geometry(debug=debug)                ### Former "get_coordination_Geometry(ref)" function 
+                        met.get_coordination_geometry(debug=debug)
 
         if isgood: self.has_isolated_H = False
         else:      self.has_isolated_H = True
@@ -1518,7 +1527,7 @@ def create_bonds(self, debug: int=0):
             if mol.iscomplex:
                 if len(mol.metals) > 1 :
                     if debug >= 1: print(f"CELL.CREATE_BONDS: Creating Metal-Metal Bonds for molecule {mol.formula}")
-                    if debug >= 1: print(f"CELL.CREATE_BONDS: Metals: {mol.metals}")
+                    if debug >= 2: print(f"CELL.CREATE_BONDS: Metals: {mol.metals}")
                     for idx, met1 in enumerate(mol.metals):
                         for jdx, met2 in enumerate(mol.metals):
                             if idx <= jdx: continue
@@ -1544,16 +1553,22 @@ def create_bonds(self, debug: int=0):
     def assign_spin(self, debug: int=0) -> object:
         if not hasattr(self,"error_prepare_mols"): self.assign_charges(debug=debug)  
         if self.error_prepare_mols: return None # Stopping. self.error_prepare_mols must be false to assign the spin
+        
+        if debug >= 1:  
+            print("#########################################")
+            print("       Assigning Spin multiplicity       ")
+            print("#########################################")      
+        
         for mol in self.moleclist:
             if mol.iscomplex:
                 for metal in mol.metals:
-                    if not hasattr(metal,"coord_nr"): metal.get_coordination_geometry(debug=debug)
-                    metal.get_spin()
-            mol.get_spin()
+                    if not hasattr(metal,"coord_nr"): metal.get_coordination_geometry()
+                    metal.get_spin(debug=debug)
+            mol.get_spin(debug=debug)
         return self.moleclist
     #######################################################
     def predict_metal_ox(self, debug: int=0):
-        if not hasattr(self,"error_prepare_mols"): self.assign_charges(debug=debug)
+        if not hasattr(self,"error_prepare_mols"): self.assign_charges()
         if self.error_prepare_mols: return None # Stopping. self.error_prepare_mols must be false to assign the spin
         for mol in self.moleclist:
             if mol.iscomplex:
diff --git a/cell2mol/connectivity.py b/cell2mol/connectivity.py
index 1eb332d7d..8c305ecba 100644
--- a/cell2mol/connectivity.py
+++ b/cell2mol/connectivity.py
@@ -300,9 +300,9 @@ def count_species(labels: list, pos: list, radii: list=None, indices: list=None,
 def split_species(labels: list, pos: list, radii: list=None, indices: list=None, cov_factor: float=1.3, debug: int=0) -> Tuple[bool, list]:
     ## Function that identifies connected groups of atoms from their atomic coordinates and labels.
     
-    if debug > 1:
-        print(f"{labels=}", len(labels))
-        print(f"{indices=}")
+    # if debug >= 2:
+    #     print(f"SPLIT_SPECIES: {labels=}", len(labels))
+    #     print(f"SPLIT_SPECIES: {indices=}")
 
     # Gets the covalent radii
     if radii is None:    radii = get_radii(labels)
@@ -412,12 +412,8 @@ def compare_species(mol1, mol2, check_coordinates: bool=False, debug: int=0):
 
     if debug > 0: 
         print("COMPARE_SPECIES. Comparing:")
-        if debug == 1: print(mol1.formula)
-        if debug == 1: print(mol2.formula)
-        if debug == 2: print(mol1)
-        if debug == 2: print(mol2)
-        if debug == 2: print(mol1.labels)
-        if debug == 2: print(mol2.labels)
+        print(mol1.formula)
+        print(mol2.formula)
 
     # a pair of species is compared on the basis of:
     # 1) the total number of atoms
@@ -445,14 +441,14 @@ def compare_species(mol1, mol2, check_coordinates: bool=False, debug: int=0):
     if debug == 2: print(f"{mol2.adj_types=}")
 
     count = 0
-    if debug == 2: print("kdx ldx elem1 - elem2 : reordered - reference")
+    # if debug > 0: print("COMPARE_SPECIES. kdx ldx elem1 - elem2 : reordered - reference")
     for kdx, (elem, row1) in enumerate(zip(elems, mol1.adj_types)):
         for ldx, (elem2, val1) in enumerate(zip(elems, row1)):
             val2 = mol2.adj_types[kdx, ldx]
             if val1 != val2: 
                 count += 1
                 if debug > 0: print(f"COMPARE_SPECIES. FALSE, different adjacency count")
-                if debug > 0: print(f"{kdx} {ldx} {elem} - {elem2} : {val1} - {val2}")
+                if debug > 0: print(f"COMPARE_SPECIES. {kdx} {ldx} {elem} - {elem2} : {val1} - {val2}")
                 
     if count > 0 : return False
     else: return True
@@ -508,29 +504,24 @@ def mol_with_atom_index(mol):
 #################################
 def create_bonds_spicie (specie, debug: int=0):
     from cell2mol.classes import bond
-    from IPython.display import display
-    
-    if debug >= 1: display(mol_with_atom_index(specie.rdkit_obj))
 
     n_atoms = specie.natoms # e.g. 9 
     n_atoms_rdkit = specie.rdkit_obj.GetNumAtoms() # e.g.10 
-    
+    if debug >= 1: print(f"CREATE_bonds_specie: {specie.formula=}, {specie.subtype=}")
+
     if n_atoms == n_atoms_rdkit:
-        if debug >= 1: print(f"CREATE BONDS: Number of atoms in {specie.subtype} object and RDKit MOL are equal: {n_atoms} {n_atoms_rdkit}")
+        if debug >= 2: print(f"\tNumber of atoms in {specie.subtype} object and RDKit object are equal: {n_atoms} {n_atoms_rdkit}")
         for idx, rdkit_atom in enumerate(specie.rdkit_obj.GetAtoms()): # e.g. idx 0, 1, 2, 3, 4, 5, 6, 7, 8
-            if debug >= 1: print(f"{idx=}", rdkit_atom.GetSymbol(), "Number of bonds :", len(rdkit_atom.GetBonds()))
+            if debug >= 2: print(f"\t{idx=}", rdkit_atom.GetSymbol(), "Number of bonds :", len(rdkit_atom.GetBonds()))
             if len(rdkit_atom.GetBonds()) == 0:
-                if debug >= 1: print(f"NO BONDS CREATED")
+                if debug >= 1: print(f"\tNO BONDS CREATED for {specie.atoms[idx].label} due to no bonds in {specie.subtype} RDKit object")
             else:
                 for b in rdkit_atom.GetBonds():
                     bond_startatom = b.GetBeginAtomIdx()
                     bond_endatom   = b.GetEndAtomIdx()
                     bond_order     = b.GetBondTypeAsDouble()
-                    if debug >= 2: 
-                        print(specie.atoms[bond_startatom].label, specie.rdkit_obj.GetAtomWithIdx(bond_startatom).GetSymbol(), ":", bond_startatom, ",", 
-                            specie.atoms[bond_endatom].label, specie.rdkit_obj.GetAtomWithIdx(bond_endatom).GetSymbol(), ":", bond_endatom, ",", bond_order)   
                     if specie.atoms[bond_endatom].label != specie.rdkit_obj.GetAtomWithIdx(bond_endatom).GetSymbol():
-                        if debug >= 1: print("Error with Bond EndAtom", specie.atoms[bond_endatom].label, specie.rdkit_obj.GetAtomWithIdx(bond_endatom).GetSymbol())
+                        if debug >= 1: print(f"\tError with Bond EndAtom", specie.atoms[bond_endatom].label, specie.rdkit_obj.GetAtomWithIdx(bond_endatom).GetSymbol())
                     else:
                         if bond_endatom == idx:
                             start = bond_endatom
@@ -540,32 +531,30 @@ def create_bonds_spicie (specie, debug: int=0):
                             end   = bond_endatom      
 
                         # create new bond object
-                        if debug >=1: print("BOND CREATED", idx, start, end, bond_order, specie.atoms[start].label, specie.atoms[end].label)
+                        if debug >=2: print(f"\tBOND CREATED", idx, start, end, bond_order, specie.atoms[start].label, specie.atoms[end].label)
                         new_bond = bond(specie.atoms[start], specie.atoms[end], bond_order)
                         specie.atoms[idx].add_bond(new_bond)
 
-                if debug >=1: print("BONDS", [(bd.atom1.label, bd.atom2.label, bd.order, round(bd.distance,3)) for bd in specie.atoms[idx].bonds])
+                if debug >=2: print(f"\tBONDS", [(bd.atom1.label, bd.atom2.label, bd.order, round(bd.distance,3)) for bd in specie.atoms[idx].bonds])
     else:
-        if debug >= 1: print(f"CREATE BONDS: Number of atoms in {specie.subtype} object and RDKit MOL are different: {n_atoms} {n_atoms_rdkit}")
-        if debug >= 1: print([(i, atom.label) for i, atom in enumerate(specie.atoms)])
-        if debug >= 1: print([(i, atom.GetSymbol()) for i, atom in enumerate(specie.rdkit_obj.GetAtoms())])       
+        if debug >= 1: print(f"\tNumber of atoms in {specie.subtype} object and RDKit object are different: {n_atoms} {n_atoms_rdkit}")
+        if debug >= 2: print(f"\t{[(i, atom.label) for i, atom in enumerate(specie.atoms)]}")
+        if debug >= 2: print(f"\t{[(i, atom.GetSymbol()) for i, atom in enumerate(specie.rdkit_obj.GetAtoms())]}")       
         non_bonded_atoms = list(range(0, n_atoms_rdkit))[n_atoms:]
-        if debug >= 1: print("NON_BONDED_ATOMS", non_bonded_atoms)
+        if debug >= 2: print(f"\tNON_BONDED_ATOMS", non_bonded_atoms)
 
         for idx, rdkit_atom in enumerate(specie.rdkit_obj.GetAtoms()): # e.g. idx 0, 1, 2, 3, 4, 5, 6, 7, 8, 9
-            if debug >= 1: print(f"{idx=}", rdkit_atom.GetSymbol(), "Number of bonds :", len(rdkit_atom.GetBonds()))
+            if debug >= 2: print(f"\t{idx=}", rdkit_atom.GetSymbol(), "Number of bonds :", len(rdkit_atom.GetBonds()))
             if len(rdkit_atom.GetBonds()) == 0:
-                if debug >= 1: print(f"NO BONDS CREATED")
+                if debug >= 1: print(f"\tNO BONDS CREATED for {rdkit_atom.GetSymbol()} due to no bonds in {specie.subtype} RDKit object")
             else:
                 for b in rdkit_atom.GetBonds():
                     bond_startatom = b.GetBeginAtomIdx()
                     bond_endatom   = b.GetEndAtomIdx()
                     bond_order     = b.GetBondTypeAsDouble()
-                    if debug >= 2: 
-                        print(specie.rdkit_obj.GetAtomWithIdx(bond_startatom).GetSymbol(), ":", bond_startatom, ",", 
-                                specie.rdkit_obj.GetAtomWithIdx(bond_endatom).GetSymbol(), ":", bond_endatom, ",", bond_order)   
+  
                     if bond_startatom in non_bonded_atoms or bond_endatom in non_bonded_atoms:
-                        if debug >= 1: print(f"NO BOND CREATED {bond_startatom=} or {bond_endatom=} is not in the specie.atoms. It belongs to {non_bonded_atoms=}.")
+                        if debug >= 2: print(f"\tNO BOND CREATED {bond_startatom=} or {bond_endatom=} is not in the specie.atoms. It belongs to {non_bonded_atoms=}.")
                     else :
                         if bond_endatom == idx:
                             start = bond_endatom
@@ -575,38 +564,36 @@ def create_bonds_spicie (specie, debug: int=0):
                             end   = bond_endatom   
 
                         # create new bond object
-                        if debug >=1: print("BOND CREATED", idx, start, end, bond_order, specie.atoms[start].label, specie.atoms[end].label)
+                        if debug >=2: print(f"\tBOND CREATED", idx, start, end, bond_order, specie.atoms[start].label, specie.atoms[end].label)
                         new_bond = bond(specie.atoms[start], specie.atoms[end], bond_order)
                         specie.atoms[idx].add_bond(new_bond)
                 if idx not in non_bonded_atoms:
-                    if debug >=1: print("BONDS", [(bd.atom1.label, bd.atom2.label, bd.order, round(bd.distance,3)) for bd in specie.atoms[idx].bonds])
+                    if debug >=2: print(f"\tBONDS", [(bd.atom1.label, bd.atom2.label, bd.order, round(bd.distance,3)) for bd in specie.atoms[idx].bonds])
                 else :
-                    if debug >=1: print("NO BONDS")
+                    if debug >=1: print(f"\tNO BONDS for {rdkit_atom.GetSymbol()} with {specie.subtype} RDKit object index {idx} because it is an added atom")
 
 #################################
 
-def split_group(original_group, conn_idx, debug: int=2):
+def split_group(original_group, conn_idx, debug: int=0):
     from cell2mol.classes import group
     # Split the "group" to obtain the groups connected to a specific metal
     splitted_groups = []
     
-    print(f"GROUP.SPLIT_GROUP: {conn_idx=}")
+    if debug > 1: print(f"GROUP.SPLIT_GROUP: {conn_idx=}")
     conn_labels  = extract_from_list(conn_idx, original_group.labels, dimension=1)
     conn_coord   = extract_from_list(conn_idx, original_group.coord, dimension=1)
     conn_radii   = extract_from_list(conn_idx, original_group.radii, dimension=1)
     conn_atoms   = extract_from_list(conn_idx, original_group.atoms, dimension=1)
-    print(f"GROUP.SPLIT_GROUP: {conn_labels=}")
-    print(f"GROUP.SPLIT_GROUP: {conn_coord=}")
-    print(f"GROUP.SPLIT_GROUP: {conn_radii=}")
-    # print(f"GROUP.SPLIT_GROUP: {conn_atoms=}")
+    if debug > 1: print(f"GROUP.SPLIT_GROUP: {conn_labels=}")
+
     cov_factor=original_group.get_parent("ligand").cov_factor
     blocklist = split_species(conn_labels, conn_coord, radii=conn_radii, cov_factor=cov_factor, debug=debug)      
-    print(f"blocklist={blocklist}")
+    if debug > 0: print(f"GROUP.SPLIT_GROUP: {blocklist=}")
+
     ## Arranges Groups 
     for b in blocklist:
-        print(f"GROUP.SPLIT_GROUP: block={b}")
+        if debug > 1: print(f"GROUP.SPLIT_GROUP: block={b}")
         gr_indices = extract_from_list(b, conn_idx, dimension=1)
-        # if debug > 0: print(f"GROUP.SPLIT_GROUP: {gr_indices=}")
         gr_labels  = extract_from_list(b, conn_labels, dimension=1)
         gr_coord   = extract_from_list(b, conn_coord, dimension=1)
         gr_radii   = extract_from_list(b, conn_radii, dimension=1)
diff --git a/cell2mol/coordination_sphere.py b/cell2mol/coordination_sphere.py
index 602d9b2f7..2acb23895 100644
--- a/cell2mol/coordination_sphere.py
+++ b/cell2mol/coordination_sphere.py
@@ -1,7 +1,7 @@
 import numpy as np
 from cosymlib import Geometry
 from cell2mol.other import *
-from cell2mol.connectivity import add_atom, split_group
+from cell2mol.connectivity import add_atom
 from cell2mol.elementdata import ElementData
 elemdatabase = ElementData()
 
@@ -22,19 +22,15 @@ def define_coordination_geometry (metal: object, coord_group: list, debug: int=0
             for atom in group.atoms:
                 symbols.append(atom.label)
                 positions.append(atom.coord)
-                if debug >= 2 : print(atom.label, atom.coord)
+                #if debug >= 2 : print("DEFINE_coordination_geometry:", atom.label, atom.coord)
         else :
-            print(f"{group.haptic_type=}")
-            print(f"{[atom.coord for atom in group.atoms]}")
+            if debug >= 2 : print(f"DEFINE_coordination_geometry: {group.haptic_type=}")
+            #if debug >= 2 : print(f"DEFINE_coordination_geometry: {[atom.coord for atom in group.atoms]}")
             haptic_center_coord = compute_centroid(np.array([atom.coord for atom in group.atoms]))
             symbols.append(str(group.haptic_type))
-            print(haptic_center_coord)
             positions.append(list(haptic_center_coord))      
             if debug >= 2 : print(f"mid point of {group.haptic_type=}", haptic_center_coord)      
             coord_haptic_type.append(group.haptic_type)             
-    
-    print(f"{symbols=}")
-    print(f"{positions=}")
 
     posgeom_dev = shape_measure(symbols, positions, debug=debug)
 
@@ -45,12 +41,14 @@ def define_coordination_geometry (metal: object, coord_group: list, debug: int=0
         coordination_geometry = "Undefined"
         geom_deviation = "Undefined"
 
-    if debug >= 1 :
-        print(f"The number of coordinating points (including the mid point of haptic ligands) : {len(coord_group)}")
-        print (f"{posgeom_dev}")
-        print(f"The most likely geometry : '{coordination_geometry}' with deviation value {geom_deviation}")
-        print(f"The type of hapticity : {coord_haptic_type}")
-        print("")
+    if debug >= 2 :
+        # for haptic ligands, it's the mid point of haptic ligands
+        print(f"DEFINE_coordination_geometry: The number of coordinating points: {len(coord_group)}")
+        print(f"DEFINE_coordination_geometry: {posgeom_dev}")
+        print(f"DEFINE_coordination_geometry: The type of hapticity : {coord_haptic_type}")
+    
+    if debug >= 1 : 
+        print(f"DEFINE_coordination_geometry: The most likely geometry is '{coordination_geometry}' with deviation value {geom_deviation}")
 
     # return coordination_geometry
     return coordination_geometry, geom_deviation
@@ -59,10 +57,13 @@ def define_coordination_geometry (metal: object, coord_group: list, debug: int=0
 def shape_measure (symbols: list, positions: list, debug: int=0) -> dict:
     # Get shape measure of a set of coordinates
 
+    if debug >= 2:print(f"SHAPE_MEASURE: {symbols=}")
+    if debug >= 2:print(f"SHAPE_MEASURE: {positions=}")
+
     cn = len(symbols)-1 # coordination number of metal center
     connectivity= [[1, i] for i in range(2, cn+2)]
-    print(cn)
-    print(connectivity)
+    if debug >= 2: print(f"SHAPE_MEASURE: coordination number of metal center {cn}")
+    if debug >= 2: print(f"SHAPE_MEASURE: connectivity of metal center(1) {connectivity}")
     geometry = Geometry(positions=positions, 
                         symbols=symbols, 
                         connectivity=connectivity)            
@@ -71,10 +72,6 @@ def shape_measure (symbols: list, positions: list, debug: int=0) -> dict:
     ref_geom = np.array(shape_structure_references_simplified['{} Vertices'.format(cn)])
     
     posgeom_dev={}
-    if debug >= 2 :
-        for p, s in zip(symbols, positions):
-            print (p, s)
-        print("")
     
     for idx, rg in enumerate(ref_geom[:,0]):
         shp_measure = geometry.get_shape_measure(rg, central_atom=1)
@@ -306,10 +303,10 @@ def get_thres_from_two_atoms(label_i, label_j, factor=1.3, debug=0):
             else :                      new_factor = factor_j
 
             thres = round( (radii_i + radii_j) * new_factor, 3)
-            if debug >=2 :  print(f"{label_i} : {radii_i} ({factor_i}), {label_j} : {radii_j} ({factor_j}), {new_factor=}, {thres=}")
+            # if debug >=2 :  print(f"{label_i} : {radii_i} ({factor_i}), {label_j} : {radii_j} ({factor_j}), {new_factor=}, {thres=}")
     else :
         thres = round( (radii_i + radii_j) * factor , 3)
-        if debug >=2 :  print(f"{label_i} : {radii_i}, {label_j} : {radii_j}, {factor}, {thres=}")   
+        # if debug >=2 :  print(f"{label_i} : {radii_i}, {label_j} : {radii_j}, {factor}, {thres=}")   
     
     return thres
 
@@ -368,7 +365,7 @@ def check_neighboring_atoms_mconnec (idx, group, metal, debug):
     return isremoved
 
 #######################################################    
-def coordination_correction_for_nonhaptic(group: object, debug: int=1):
+def coordination_correction_for_nonhaptic(group: object, debug: int=0):
 
     if debug > 0: print("Entering COORD_CORR_NONHAPTIC:")
     if not hasattr(group,"metals"): group.get_connected_metals()
@@ -376,20 +373,21 @@ def coordination_correction_for_nonhaptic(group: object, debug: int=1):
     ## First Correction (former verify_connectivity)
     conn_idx = []
     for idx, atom in enumerate(group.atoms):
-        if debug > 0: print(f"\tmconnec={atom.mconnec} in atom idx={idx}, label={atom.label}")
+        if debug > 0: print(f"\tCoordinating atom label={atom.label} with mconnec={atom.mconnec}, group index {idx}")
         isremoved = False
         ## Now there is an extra loop for each metal of the group. For bridging ligands
         for met in group.metals:
             if isremoved: continue
             lig     = group.get_parent("ligand")
             ligand_idx = atom.get_parent_index("ligand")
-            if debug > 0: print(f"\tevaluating coordination with metal \n{met}")
-            isadded, newlab, newcoord = add_atom(lig.labels, lig.coord, ligand_idx, lig, list([met]), "H", debug=2)
+            if debug > 0: print(f"\tevaluating coordination with metal {met.label}")
+            if debug > 1: print(f"\n{met}")
+            isadded, newlab, newcoord = add_atom(lig.labels, lig.coord, ligand_idx, lig, list([met]), "H", debug=debug)
             if isadded:
-                if debug > 0: print(f"\tconnectivity verified for atom with label {atom.label} and ligand index {ligand_idx}")
+                if debug > 0: print(f"\tconnectivity verified for atom {atom.label} with ligand index {ligand_idx}")
                 conn_idx.append(idx)
             else:
-                if debug > 0: print(f"\tcorrecting mconnec of atom with label {atom.label} and ligand index {ligand_idx}")
+                if debug > 0: print(f"\tcorrecting mconnec of atom {atom.label} with ligand index {ligand_idx}")
                 isremoved = True
                 ### Reset Connectivity of the atom and the parents
                 atom.reset_mconnec(met, debug=debug)
@@ -404,26 +402,27 @@ def coordination_correction_for_nonhaptic(group: object, debug: int=1):
 #######################################################    
 def coordination_correction_for_haptic (group: object, debug: int=0):
 
+    if debug > 0: print("Entering COORD_CORR_HAPTIC:")
     ratio_list = []
     for idx, atom in enumerate(group.atoms):
         metal = atom.get_closest_metal()
         dist = get_dist(atom.coord, metal.coord)
         thres = get_thres_from_two_atoms(metal.label, atom.label, debug=debug)
         ratio_list.append(round(dist/thres,3))
-        if debug >= 1 : 
+        if debug >= 2 : 
             print(f"\tAtom {idx} :", atom.label, f"\tMetal :", metal.label, "\tdistance :", round(dist, 3), "\tthres :", thres)
 
     std_dev = round(np.std(ratio_list), 3)
-    if debug >= 1 : print(f"{ratio_list=} {std_dev=}")
+    if debug >= 2 : print(f"\t{ratio_list=} {std_dev=}")
 
     conn_idx = []
     for idx, (atom, ratio) in enumerate(zip(group.atoms, ratio_list)) :
         if atom.label == "H" : 
-            if debug >=1 : print("\t!!! Wrong metal-coordination assignment for Atom", idx, atom.label , get_dist(atom.coord, metal.coord), "due to H")
+            if debug >=1 : print(f"\t!!! Wrong metal-coordination assignment for Atom", idx, atom.label , get_dist(atom.coord, metal.coord), "due to H")
             if debug >=1 : print(atom.label)
             atom.reset_mconnec(metal, debug=debug)  
         elif std_dev > 0.05 and ratio > 0.9 :
-            if debug >=1 : print("\t!!! Wrong metal-coordination assignment for Atom", idx, atom.label , get_dist(atom.coord, metal.coord), "due to the long distance")
+            if debug >=1 : print(f"\t!!! Wrong metal-coordination assignment for Atom", idx, atom.label , get_dist(atom.coord, metal.coord), "due to the long distance")
             if debug >=1 : print(atom.label)
             atom.reset_mconnec(metal, debug=debug) 
         else :
diff --git a/cell2mol/spin.py b/cell2mol/spin.py
index e3d377ddb..385b57d55 100644
--- a/cell2mol/spin.py
+++ b/cell2mol/spin.py
@@ -35,21 +35,23 @@ def assign_spin_metal (metal:object, debug: int=0) -> None:
             ramdom_forest = pickle.load(open(path_rf, 'rb'))
             predictions = ramdom_forest.predict(feature)
             spin_rf = predictions[0]
+            print(f"ASSIGN_SPIN_METAL: Spin multiplicity of the metal {metal.label} is predicted as {spin_rf} using Random Forest model")
             return spin_rf
         else :
-            print("Error: Spin multiplicity could not be assigned to the metal with valence electrons: ", valence_elec)
+            print("ASSIGN_SPIN_METAL: Error! Spin multiplicity could not be assigned to the metal with valence electrons: ", valence_elec)
             return None
     else :      # 4d and 5d transition metals
         if valence_elec % 2 == 0:   return 1
         else:                       return 2
 
 #######################################################
-def assign_spin_complexes (mol:object) -> None:
+def assign_spin_complexes (mol:object, debug: int=0) -> None:
     """ Assigns spin multiplicity of the transition metal complexes.
     """
     for metal in mol.metals:
-        if not hasattr(metal,"spin"): metal.get_spin()
+        if not hasattr(metal,"spin"): metal.get_spin(debug=debug)
     metals_spin = [metal.spin for metal in mol.metals]
+    if debug >=2: print(f"ASSIGN_SPIN_COMPLEXES: {metals_spin=}")
 
     if any(ligand.is_nitrosyl for ligand in mol.ligands):       return None
     else :
@@ -70,32 +72,32 @@ def generate_feature_vector (metal: object, target_prop: str, debug: int = 0) ->
     Returns:
         feature (np.ndarray): feature vector
     """
-    if debug >=1: print(f"******Generating feature vector for {metal.label}")
+    if debug > 1: print(f"GENERATE_feature_vector: {metal.label}")
 
     elem_nr = elemdatabase.elementnr[metal.label]
     m_ox = metal.charge
     valence_elec = metal.get_valence_elec(metal.charge)
-    if debug >=1: print(f"{elem_nr=} {m_ox=} {valence_elec=}")
+    if debug > 1: print(f"GENERATE_feature_vector: {elem_nr=} {m_ox=} {valence_elec=}")
     
     coord_group = metal.get_connected_groups()
     coord_nr = metal.coord_nr
     geom_nr = make_geom_list()[metal.coord_geometry]
-    if debug >=1: print(f"{metal.coord_nr=} {metal.coord_geometry=} {geom_nr=}")
+    if debug > 1: print(f"GENERATE_feature_vector: {metal.coord_nr=} {metal.coord_geometry=} {geom_nr=}")
 
     rel_metal_radius = metal.rel_metal_radius
-    if debug >=1: print(f"{metal.rel_metal_radius=}")
+    if debug > 1: print(f"GENERATE_feature_vector: {metal.rel_metal_radius=}")
 
     coord_hapticty = [ group.is_haptic for group in coord_group ]
     if any(coord_hapticty) :    hapticity = 1
     else :                      hapticity = 0
-    if debug >=1: print(f"{hapticity=}")
+    if debug > 1: print(f"GENERATE_feature_vector: {hapticity=}")
     
     if target_prop == "m_ox":
         feature = np.array([[elem_nr, coord_nr, geom_nr, rel_metal_radius, hapticity]])
-        if debug >=1: print(f"{feature=}")
+        if debug > 1: print(f"GENERATE_feature_vector: {feature=}")
     elif target_prop == "spin":
         feature = np.array([[elem_nr, m_ox, valence_elec, coord_nr, geom_nr, rel_metal_radius, hapticity]])
-        if debug >=1: print(f"{feature=}")
+        if debug > 1: print(f"GENERATE_feature_vector: {feature=}")
     
     return feature
 
diff --git a/cell2mol/test/AFIBAU/Cell_AFIBAU.cell b/cell2mol/test/AFIBAU/Cell_AFIBAU.cell
index 17eb18377..49f88a25b 100644
Binary files a/cell2mol/test/AFIBAU/Cell_AFIBAU.cell and b/cell2mol/test/AFIBAU/Cell_AFIBAU.cell differ
diff --git a/cell2mol/test/AFIBAU/cell2mol.out b/cell2mol/test/AFIBAU/cell2mol.out
index 58f9ca388..d944eb001 100644
--- a/cell2mol/test/AFIBAU/cell2mol.out
+++ b/cell2mol/test/AFIBAU/cell2mol.out
@@ -1,3811 +1,12 @@
-INITIATING cell object from input
-MOLECULE.SPLIT COMPLEX: labels=['Fe', 'Si', 'Si', 'N', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'Si', 'Si', 'N', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-MOLECULE.SPLIT COMPLEX: metal_idx=[0]
-MOLECULE.SPLIT COMPLEX: rest_idx=[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96]
-SPLIT COMPLEX: rest labels: ['Si', 'Si', 'N', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'Si', 'Si', 'N', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-SPLIT COMPLEX: rest coord: [[-4.902625978647305, 10.461327745, 2.9756691119668472], [-4.0737589173477895, 8.58144452, 0.7620136456272598], [-4.035798079650563, 6.800541946000001, 4.3831805552661285], [-6.004487665299856, 5.904659365000001, 4.864391007321264], [-3.95129868860261, 9.186752872, 2.3526006150262098], [-5.35392306622132, 6.92302699, 4.284433374124064], [-5.778783435854342, 7.633777360000002, 3.8610439116167163], [-3.8471659210129583, 5.619516430000001, 5.062031014415337], [-3.0179116141699094, 5.255245160000001, 5.275255016173424], [-5.039254466145307, 5.065149870000002, 5.375458645414929], [-5.181305647169982, 4.27386652, 5.843269774955211], [-7.477629987098331, 5.70566799, 4.974789773258852], [-8.180523779446688, 6.771325330000001, 4.147964187206491], [-7.971932396162115, 7.639395940000001, 4.501881075370528], [-9.128740993100537, 6.6308608300000005, 4.184375389692503], [-7.884696438100416, 6.71794882, 3.23768412505619], [-7.879770344926213, 5.823658170000001, 6.4335681896584385], [-7.436671788062431, 5.142873560000001, 6.944344538132215], [-8.830028878400837, 5.7140958600000005, 6.513235900697833], [-7.62855608543164, 6.688919490000002, 6.7666578700004765], [-7.817792877223647, 4.322560880000001, 4.440710255194028], [-7.521431435877377, 4.24951934, 3.530430193043727], [-8.767627567969805, 4.189587820000001, 4.480034353878921], [-7.378877173662177, 3.6567591500000005, 4.975226707688685], [-4.742929627416006, 10.560121109999999, 4.84123348254016], [-5.025899957785287, 9.730444129999999, 5.231561573190209], [-5.294241127392972, 11.27368077, 5.17184720111315], [-3.826567583346806, 10.72867851, 5.075721626550077], [-6.757617215454186, 10.25109921, 2.6492790928822356], [-6.999449684892546, 10.738042810000001, 1.8584277748860543], [-7.255293178177359, 10.589150440000001, 3.3978934159946435], [-6.958060839031093, 9.32028779, 2.525481004429795], [-4.445388170764142, 12.1548614, 2.3103636201424353], [-3.5106227773618537, 12.3140545, 2.457027943756092], [-4.960703160600354, 12.82628171, 2.764338492738034], [-4.63243923338479, 12.190445740000001, 1.3690612134740525], [-5.111639650247641, 9.645229, -0.3929496972290419], [-6.030976627761522, 9.61432681, -0.11797229605467899], [-5.034112348107525, 9.312796350000001, -1.2904130161042664], [-4.797548229099952, 10.55262967, -0.3597426805617989], [-2.4105746442799867, 8.43255215, -0.09845589152217656], [-2.0068243942845934, 9.30062276, -0.16457863523677438], [-2.537750596984489, 8.07015374, -0.9787331228240035], [-1.8394287929231288, 7.851029120000001, 0.4078054678433348], [-4.866081201931632, 6.869650480000001, 0.7283696945301847], [-4.387563422815553, 6.284381730000001, 1.3195419780930762], [-4.832213394284594, 6.5194256600000005, -0.16457863523677438], [-5.778895039577053, 6.934264150000001, 1.0122314291111347], [-0.4763167521228615, 10.461327745, 4.30657138523556], [-1.3051838134223765, 8.58144452, 6.520226851575147], [-1.3431446511196032, 6.800541946, 2.899059941936278], [0.6255449345296897, 5.9046593650000005, 2.417849489881143], [-1.427644042167557, 9.186752872, 4.929639882176198], [-0.025019664548846965, 6.923026989999999, 2.997807123078343], [0.3998407050841757, 7.633777360000001, 3.4211965855856907], [-1.5317768097572082, 5.61951643, 2.2202094827870695], [-2.361031116600258, 5.25524516, 2.0069854810289836], [-0.3396882646248607, 5.065149870000001, 1.9067818517874784], [-0.19763708360018506, 4.2738665199999994, 1.4389707222471957], [2.0986872563281653, 5.705667989999999, 2.3074507239435547], [2.8015810486765194, 6.77132533, 3.134276309995916], [2.5929896653919506, 7.63939594, 2.780359421831879], [3.7497982623303705, 6.63086083, 3.097865107509904], [2.5057537073302485, 6.717948820000001, 4.044556372146217], [2.5008276141560453, 5.82365817, 0.8486723075439686], [2.057729057292265, 5.14287356, 0.33789595907019165], [3.45108614763067, 5.71409586, 0.7690045965045742], [2.2496133546614727, 6.688919490000001, 0.5155826272019305], [2.43885014645348, 4.32256088, 2.8415302420083792], [2.1424887051072092, 4.249519340000001, 3.75181030415868], [3.388684837199639, 4.18958782, 2.802206143323486], [1.999934442892011, 3.6567591500000005, 2.307013789513723], [-0.6360131033541596, 10.560121109999999, 2.441007014662247], [-0.35304277298487863, 9.730444129999999, 2.050678924012198], [-0.0847016033771939, 11.27368077, 2.1103932960892577], [-1.55237514742336, 10.72867851, 2.2065188706523293], [1.3786744846840207, 10.25109921, 4.632961404320171], [1.62050695412238, 10.738042810000001, 5.423812722316353], [1.8763504474071935, 10.589150440000001, 3.8843470812077636], [1.579118108260928, 9.32028779, 4.756759492772613], [-0.9335545600060233, 12.1548614, 4.971876877059971], [-1.8683199534083124, 12.3140545, 4.825212553446315], [-0.41823957016981117, 12.82628171, 4.517902004464373], [-0.7465034973853752, 12.190445740000001, 5.913179283728355], [-0.2673030805225247, 9.645229000000002, 7.675190194431449], [0.6520338969913562, 9.614326810000001, 7.400212793257086], [-0.3448303826626402, 9.312796350000003, 8.572653513306674], [-0.5813945016702142, 10.552629670000002, 7.641983177764207], [-2.96836808649018, 8.432552150000001, 7.380696388724584], [-3.3721183364855727, 9.300622760000001, 7.446819132439181], [-2.841192133785678, 8.070153740000002, 8.26097362002641], [-3.5395139378470377, 7.8510291200000015, 6.874435029359072], [-0.5128615288385356, 6.869650480000002, 6.553870802672223], [-0.9913793079546123, 6.2843817300000016, 5.962698519109331], [-0.5467293364855736, 6.519425660000001, 7.446819132439181], [0.3999523088068857, 6.9342641500000015, 6.270009068091272]]
-SPLIT COMPLEX: rest indices: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96]
-SPLIT COMPLEX: rest radii: [1.11, 1.11, 0.71, 0.71, 0.71, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.73, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 1.11, 1.11, 0.71, 0.71, 0.71, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.73, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31]
-SPLIT COMPLEX: splitting species with 96 atoms in block
-labels=['Si', 'Si', 'N', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'Si', 'Si', 'N', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H'] 96
-indices=None
-SPLIT COMPLEX: received 4 blocks
-PREPARING BLOCK: [2, 3, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23]
-CREATING LIGAND: H12-C7-N2
-PREPARING BLOCK: [48, 49, 52, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95]
-CREATING LIGAND: H18-C6-N-Si2
-PREPARING BLOCK: [50, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71]
-CREATING LIGAND: H12-C7-N2
-PREPARING BLOCK: [0, 1, 4, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47]
-CREATING LIGAND: H18-C6-N-Si2
-GETREFS: found 1 reference molecules
-GETREFS: ['H60-C26-N6-Si4-Fe']
-GETREFS: [------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 97
- Formula                      = H60-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
- Number of Ligands            = 4
- Number of Metals             = 1
----------------------------------------------------
-]
-LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['N']
-LIGAND.SPLIT_LIGAND: conn_coord=[[-4.035798079650563, 6.800541946000001, 4.3831805552661285]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.71]
-labels=['N'] 1
-indices=None
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26]
-LIGAND.SPLIT_LIGAND: conn_idx=[2]
-LIGAND.SPLIT_LIGAND: conn_labels=['N']
-LIGAND.SPLIT_LIGAND: conn_coord=[[-1.427644042167557, 9.186752872, 4.929639882176198]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.71]
-labels=['N'] 1
-indices=None
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['N']
-LIGAND.SPLIT_LIGAND: conn_coord=[[-1.3431446511196032, 6.800541946, 2.899059941936278]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.71]
-labels=['N'] 1
-indices=None
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26]
-LIGAND.SPLIT_LIGAND: conn_idx=[2]
-LIGAND.SPLIT_LIGAND: conn_labels=['N']
-LIGAND.SPLIT_LIGAND: conn_coord=[[-3.95129868860261, 9.186752872, 2.3526006150262098]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.71]
-labels=['N'] 1
-indices=None
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-LIGAND.Get_denticity: checking connectivity of ligand H12-C7-N2
-LIGAND.Get_denticity: initial connectivity is 1
-Entering COORD_CORR_NONHAPTIC:
-	mconnec=1 in atom idx=0, label=N
-	evaluating coordination with metal 
-------------- Cell2mol METAL Object --------------
- Version                      = 0.1
- Type                         = atom
- Sub-Type                     = metal
- Label                        = Fe
- Atomic Number                = 26
- Index in Molecule            = 0
- Metal Adjacency (mconnec)    = 4
- Regular Adjacencies (connec) = 4
-----------------------------------------------------
-
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 21
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([-4.03579808,  6.80054195,  4.38318056]) and tgt.coord=[-2.6894713653850832, 8.302482023, 3.6411202486012035]
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-	connectivity verified for atom with label N and ligand index 0
-LIGAND.Get_denticity: final connectivity is 1
-LIGAND.Get_denticity: checking connectivity of ligand H18-C6-N-Si2
-LIGAND.Get_denticity: initial connectivity is 1
-Entering COORD_CORR_NONHAPTIC:
-	mconnec=1 in atom idx=0, label=N
-	evaluating coordination with metal 
-------------- Cell2mol METAL Object --------------
- Version                      = 0.1
- Type                         = atom
- Sub-Type                     = metal
- Label                        = Fe
- Atomic Number                = 26
- Index in Molecule            = 0
- Metal Adjacency (mconnec)    = 4
- Regular Adjacencies (connec) = 4
-----------------------------------------------------
-
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 27
-ADD_ATOM: site= 2
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([-1.42764404,  9.18675287,  4.92963988]) and tgt.coord=[-2.6894713653850832, 8.302482023, 3.6411202486012035]
-ADD_ATOM: Chosen Metal index None. H is added at site 2
-	connectivity verified for atom with label N and ligand index 2
-LIGAND.Get_denticity: final connectivity is 1
-LIGAND.Get_denticity: checking connectivity of ligand H12-C7-N2
-LIGAND.Get_denticity: initial connectivity is 1
-Entering COORD_CORR_NONHAPTIC:
-	mconnec=1 in atom idx=0, label=N
-	evaluating coordination with metal 
-------------- Cell2mol METAL Object --------------
- Version                      = 0.1
- Type                         = atom
- Sub-Type                     = metal
- Label                        = Fe
- Atomic Number                = 26
- Index in Molecule            = 0
- Metal Adjacency (mconnec)    = 4
- Regular Adjacencies (connec) = 4
-----------------------------------------------------
-
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 21
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([-1.34314465,  6.80054195,  2.89905994]) and tgt.coord=[-2.6894713653850832, 8.302482023, 3.6411202486012035]
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-	connectivity verified for atom with label N and ligand index 0
-LIGAND.Get_denticity: final connectivity is 1
-LIGAND.Get_denticity: checking connectivity of ligand H18-C6-N-Si2
-LIGAND.Get_denticity: initial connectivity is 1
-Entering COORD_CORR_NONHAPTIC:
-	mconnec=1 in atom idx=0, label=N
-	evaluating coordination with metal 
-------------- Cell2mol METAL Object --------------
- Version                      = 0.1
- Type                         = atom
- Sub-Type                     = metal
- Label                        = Fe
- Atomic Number                = 26
- Index in Molecule            = 0
- Metal Adjacency (mconnec)    = 4
- Regular Adjacencies (connec) = 4
-----------------------------------------------------
-
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 27
-ADD_ATOM: site= 2
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([-3.95129869,  9.18675287,  2.35260062]) and tgt.coord=[-2.6894713653850832, 8.302482023, 3.6411202486012035]
-ADD_ATOM: Chosen Metal index None. H is added at site 2
-	connectivity verified for atom with label N and ligand index 2
-LIGAND.Get_denticity: final connectivity is 1
-coord_group=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-]
-self.coord_nr=4
-N [-4.035798079650563, 6.800541946000001, 4.3831805552661285]
-N [-1.427644042167557, 9.186752872, 4.929639882176198]
-N [-1.3431446511196032, 6.800541946, 2.899059941936278]
-N [-3.95129868860261, 9.186752872, 2.3526006150262098]
-symbols=['Fe', 'N', 'N', 'N', 'N']
-positions=[[-2.6894713653850832, 8.302482023, 3.6411202486012035], [-4.035798079650563, 6.800541946000001, 4.3831805552661285], [-1.427644042167557, 9.186752872, 4.929639882176198], [-1.3431446511196032, 6.800541946, 2.899059941936278], [-3.95129868860261, 9.186752872, 2.3526006150262098]]
-4
-[[1, 2], [1, 3], [1, 4], [1, 5]]
-Fe [-2.6894713653850832, 8.302482023, 3.6411202486012035]
-N [-4.035798079650563, 6.800541946000001, 4.3831805552661285]
-N [-1.427644042167557, 9.186752872, 4.929639882176198]
-N [-1.3431446511196032, 6.800541946, 2.899059941936278]
-N [-3.95129868860261, 9.186752872, 2.3526006150262098]
-
-The number of coordinating points (including the mid point of haptic ligands) : 4
-{'Tetrahedral': 2.066, 'Square planar': 24.971, 'Seesaw': 7.573}
-The most likely geometry : 'Tetrahedral' with deviation value 2.066
-The type of hapticity : []
-
-self.coord_geometry='Tetrahedral' self.geom_deviation=2.066
-[1.439, 1.299, 1.439, 1.299]
-1.369
-self.rel_metal_radius=1.037
-SAVING cell2mol CELL object to /Users/ycho/cell2mol/cell2mol/test/AFIBAU/Ref_Cell_AFIBAU.cell
-ENTERING cell2mol with debug=2
-
-##################
-Checking Missing H
-##################
-Not a Single Molecule has Missing H atoms (apparently)
-CLASSIFY_FRAGMENTS. 36 Blocks sorted as (Molec, Frag, H): 0 24 12
-
-##############################################
-FRAG_RECONSTRUCT. 24 molecules submitted to SEQUENTIAL with Heavy
-##############################################
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 2
- Formula                      = N-Si
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 2
- Formula                      = N-Si
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 2
- Formula                      = N-Si
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 2
- Formula                      = N-Si
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 6
- Formula                      = H3-C-N-Si
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 6
- Formula                      = H3-C-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 6
- Formula                      = H3-C-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 6
- Formula                      = H3-C-N-Si
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 6
- Formula                      = H3-C-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 6
- Formula                      = H3-C-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 2
- Formula                      = N-Si
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 6
- Formula                      = H3-C-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 6
- Formula                      = H3-C-N-Si
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 6
- Formula                      = H3-C-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 6
- Formula                      = H3-C-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 6
- Formula                      = H3-C-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 3
- Formula                      = H2-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 6
- Formula                      = H3-C-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 3
- Formula                      = H2-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 6
- Formula                      = H3-C-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 3
- Formula                      = H2-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 6
- Formula                      = H3-C-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 2
- Formula                      = H-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 8
- Formula                      = H4-C2-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 8
- Formula                      = H4-C2-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 2
- Formula                      = H-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 8
- Formula                      = H4-C2-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 3
- Formula                      = H2-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 8
- Formula                      = H4-C2-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 3
- Formula                      = H2-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 8
- Formula                      = H4-C2-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 3
- Formula                      = H2-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 8
- Formula                      = H4-C2-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 8
- Formula                      = H4-C2-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 8
- Formula                      = H4-C2-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 6
- Formula                      = H3-C-N-Si
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 8
- Formula                      = H4-C2-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 2
- Formula                      = N-Si
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 8
- Formula                      = H4-C2-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 8
- Formula                      = H4-C2-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 6
- Formula                      = H3-C-N-Si
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 11
- Formula                      = H6-C3-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 11
- Formula                      = H6-C3-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 6
- Formula                      = H3-C-N-Si
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 11
- Formula                      = H6-C3-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 11
- Formula                      = H6-C3-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 2
- Formula                      = N-Si
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 11
- Formula                      = H6-C3-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 6
- Formula                      = H3-C-N-Si
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 11
- Formula                      = H6-C3-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 11
- Formula                      = H6-C3-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 11
- Formula                      = H6-C3-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 3
- Formula                      = H2-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 11
- Formula                      = H6-C3-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 3
- Formula                      = H2-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 11
- Formula                      = H6-C3-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 3
- Formula                      = H2-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 11
- Formula                      = H6-C3-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 2
- Formula                      = H-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 11
- Formula                      = H6-C3-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 43
- Formula                      = H24-C14-N4-Fe
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
- Number of Ligands            = 2
- Number of Metals             = 1
----------------------------------------------------
-]
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 54
- Formula                      = H30-C17-N5-Si-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 54
- Formula                      = H30-C17-N5-Si-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 43
- Formula                      = H24-C14-N4-Fe
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
- Number of Ligands            = 2
- Number of Metals             = 1
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 54
- Formula                      = H30-C17-N5-Si-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 2
- Formula                      = H-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 54
- Formula                      = H30-C17-N5-Si-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 3
- Formula                      = H2-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 54
- Formula                      = H30-C17-N5-Si-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 3
- Formula                      = H2-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 54
- Formula                      = H30-C17-N5-Si-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 3
- Formula                      = H2-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 54
- Formula                      = H30-C17-N5-Si-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 54
- Formula                      = H30-C17-N5-Si-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 60
- Formula                      = H33-C18-N6-Si2-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 64
- Formula                      = H36-C19-N6-Si2-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 64
- Formula                      = H36-C19-N6-Si2-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 64
- Formula                      = H36-C19-N6-Si2-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 3
- Formula                      = H2-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 67
- Formula                      = H38-C20-N6-Si2-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 67
- Formula                      = H38-C20-N6-Si2-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 3
- Formula                      = H2-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 67
- Formula                      = H38-C20-N6-Si2-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 67
- Formula                      = H38-C20-N6-Si2-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 3
- Formula                      = H2-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 67
- Formula                      = H38-C20-N6-Si2-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 2
- Formula                      = H-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 67
- Formula                      = H38-C20-N6-Si2-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 2
- Formula                      = N-Si
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 67
- Formula                      = H38-C20-N6-Si2-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 67
- Formula                      = H38-C20-N6-Si2-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 6
- Formula                      = H3-C-N-Si
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 67
- Formula                      = H38-C20-N6-Si2-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 8
- Formula                      = H5-C2-Si
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 75
- Formula                      = H43-C22-N6-Si3-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 75
- Formula                      = H43-C22-N6-Si3-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 8
- Formula                      = H5-C2-Si
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 75
- Formula                      = H43-C22-N6-Si3-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 6
- Formula                      = H3-C-N-Si
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 75
- Formula                      = H43-C22-N6-Si3-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 75
- Formula                      = H43-C22-N6-Si3-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 2
- Formula                      = N-Si
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 75
- Formula                      = H43-C22-N6-Si3-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 2
- Formula                      = H-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 75
- Formula                      = H43-C22-N6-Si3-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 3
- Formula                      = H2-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 75
- Formula                      = H43-C22-N6-Si3-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 75
- Formula                      = H43-C22-N6-Si3-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 3
- Formula                      = H2-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 75
- Formula                      = H43-C22-N6-Si3-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 8
- Formula                      = H5-C2-Si
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 75
- Formula                      = H43-C22-N6-Si3-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 79
- Formula                      = H46-C23-N6-Si3-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 79
- Formula                      = H46-C23-N6-Si3-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 79
- Formula                      = H46-C23-N6-Si3-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 8
- Formula                      = H5-C2-Si
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 79
- Formula                      = H46-C23-N6-Si3-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 3
- Formula                      = H2-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 79
- Formula                      = H46-C23-N6-Si3-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 79
- Formula                      = H46-C23-N6-Si3-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 3
- Formula                      = H2-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 79
- Formula                      = H46-C23-N6-Si3-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 2
- Formula                      = H-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 79
- Formula                      = H46-C23-N6-Si3-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 2
- Formula                      = N-Si
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 79
- Formula                      = H46-C23-N6-Si3-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 79
- Formula                      = H46-C23-N6-Si3-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 6
- Formula                      = H3-C-N-Si
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 79
- Formula                      = H46-C23-N6-Si3-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 8
- Formula                      = H5-C2-Si
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 79
- Formula                      = H46-C23-N6-Si3-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 79
- Formula                      = H46-C23-N6-Si3-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 87
- Formula                      = H51-C25-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 87
- Formula                      = H51-C25-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 87
- Formula                      = H51-C25-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 87
- Formula                      = H51-C25-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 8
- Formula                      = H5-C2-Si
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 87
- Formula                      = H51-C25-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 6
- Formula                      = H3-C-N-Si
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 87
- Formula                      = H51-C25-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 87
- Formula                      = H51-C25-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 2
- Formula                      = N-Si
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 87
- Formula                      = H51-C25-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 2
- Formula                      = H-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 87
- Formula                      = H51-C25-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 3
- Formula                      = H2-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 87
- Formula                      = H51-C25-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 87
- Formula                      = H51-C25-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 3
- Formula                      = H2-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 87
- Formula                      = H51-C25-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 8
- Formula                      = H5-C2-Si
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 91
- Formula                      = H54-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 91
- Formula                      = H54-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 3
- Formula                      = H2-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 91
- Formula                      = H54-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 91
- Formula                      = H54-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 3
- Formula                      = H2-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 91
- Formula                      = H54-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 2
- Formula                      = H-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 91
- Formula                      = H54-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 2
- Formula                      = N-Si
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 91
- Formula                      = H54-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 91
- Formula                      = H54-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 6
- Formula                      = H3-C-N-Si
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 91
- Formula                      = H54-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 91
- Formula                      = H54-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 91
- Formula                      = H54-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 91
- Formula                      = H54-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 6
- Formula                      = H3-C-N-Si
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 6
- Formula                      = H3-C-N-Si
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 6
- Formula                      = H3-C-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 6
- Formula                      = H3-C-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 6
- Formula                      = H3-C-N-Si
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 6
- Formula                      = H3-C-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 6
- Formula                      = H3-C-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 91
- Formula                      = H54-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 6
- Formula                      = H3-C-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 8
- Formula                      = H4-C2-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 8
- Formula                      = H4-C2-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 8
- Formula                      = H4-C2-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 8
- Formula                      = H4-C2-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 6
- Formula                      = H3-C-N-Si
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 8
- Formula                      = H4-C2-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 3
- Formula                      = H2-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 8
- Formula                      = H4-C2-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 11
- Formula                      = H6-C3-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 11
- Formula                      = H6-C3-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 11
- Formula                      = H6-C3-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 3
- Formula                      = H2-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 11
- Formula                      = H6-C3-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 6
- Formula                      = H3-C-N-Si
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 11
- Formula                      = H6-C3-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 11
- Formula                      = H6-C3-N-Si
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 19
- Formula                      = H11-C5-N-Si2
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 23
- Formula                      = H14-C6-N-Si2
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 23
- Formula                      = H14-C6-N-Si2
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 23
- Formula                      = H14-C6-N-Si2
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 6
- Formula                      = H3-C-N-Si
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 23
- Formula                      = H14-C6-N-Si2
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 3
- Formula                      = H2-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 23
- Formula                      = H14-C6-N-Si2
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 23
- Formula                      = H14-C6-N-Si2
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 8
- Formula                      = H5-C2-Si
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 66
- Formula                      = H38-C20-N5-Si2-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 66
- Formula                      = H38-C20-N5-Si2-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 8
- Formula                      = H5-C2-Si
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 66
- Formula                      = H38-C20-N5-Si2-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 66
- Formula                      = H38-C20-N5-Si2-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 3
- Formula                      = H2-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 72
- Formula                      = H41-C21-N6-Si3-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 75
- Formula                      = H43-C22-N6-Si3-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 79
- Formula                      = H46-C23-N6-Si3-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 87
- Formula                      = H51-C25-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 91
- Formula                      = H54-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-FRAG_RECONSTRUCT. 0 molecules and 2 fragments out of SEQUENTIAL with Heavy
-FRAG_RECONSTRUCT. 14 molecules submitted to sequential with All
-H54-C26-N6-Si4-Fe Rec. Fragment ['Fe', 'N', 'N', 'N', 'N', 'C', 'C', 'H', 'H', 'C', 'C', 'H', 'H', 'C', 'C', 'H', 'H', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'Si', 'N', 'C', 'H', 'C', 'H', 'H', 'Si', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'Si', 'N', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'Si', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-H54-C26-N6-Si4-Fe Rec. Fragment ['Fe', 'N', 'N', 'N', 'N', 'C', 'C', 'H', 'H', 'C', 'C', 'H', 'H', 'C', 'C', 'H', 'H', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'Si', 'N', 'C', 'H', 'C', 'H', 'H', 'Si', 'N', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'Si', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'Si', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-H H ['H']
-H H ['H']
-H H ['H']
-H H ['H']
-H H ['H']
-H H ['H']
-H H ['H']
-H H ['H']
-H H ['H']
-H H ['H']
-H H ['H']
-H H ['H']
-sublist 2 ['H54-C26-N6-Si4-Fe', 'H']
-list1 2 ['H54-C26-N6-Si4-Fe', 'H54-C26-N6-Si4-Fe']
-list2 12 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H54-C26-N6-Si4-Fe']
-keeplist2 11 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 92
- Formula                      = H55-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-sublist 2 ['H55-C26-N6-Si4-Fe', 'H']
-list1 2 ['H55-C26-N6-Si4-Fe', 'H54-C26-N6-Si4-Fe']
-list2 11 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H54-C26-N6-Si4-Fe']
-keeplist2 10 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 93
- Formula                      = H56-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-sublist 2 ['H56-C26-N6-Si4-Fe', 'H']
-list1 2 ['H56-C26-N6-Si4-Fe', 'H54-C26-N6-Si4-Fe']
-list2 10 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H54-C26-N6-Si4-Fe']
-keeplist2 9 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 93
- Formula                      = H56-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H56-C26-N6-Si4-Fe', 'H']
-list1 2 ['H56-C26-N6-Si4-Fe', 'H54-C26-N6-Si4-Fe']
-list2 10 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H54-C26-N6-Si4-Fe']
-keeplist2 9 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 93
- Formula                      = H56-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H56-C26-N6-Si4-Fe', 'H']
-list1 2 ['H56-C26-N6-Si4-Fe', 'H54-C26-N6-Si4-Fe']
-list2 10 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H54-C26-N6-Si4-Fe']
-keeplist2 9 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 93
- Formula                      = H56-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H56-C26-N6-Si4-Fe', 'H']
-list1 2 ['H56-C26-N6-Si4-Fe', 'H54-C26-N6-Si4-Fe']
-list2 10 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H54-C26-N6-Si4-Fe']
-keeplist2 9 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 93
- Formula                      = H56-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H56-C26-N6-Si4-Fe', 'H']
-list1 2 ['H56-C26-N6-Si4-Fe', 'H54-C26-N6-Si4-Fe']
-list2 10 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H54-C26-N6-Si4-Fe']
-keeplist2 9 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 93
- Formula                      = H56-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H56-C26-N6-Si4-Fe', 'H']
-list1 2 ['H56-C26-N6-Si4-Fe', 'H54-C26-N6-Si4-Fe']
-list2 10 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H54-C26-N6-Si4-Fe']
-keeplist2 9 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 94
- Formula                      = H57-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-sublist 2 ['H57-C26-N6-Si4-Fe', 'H']
-list1 2 ['H57-C26-N6-Si4-Fe', 'H54-C26-N6-Si4-Fe']
-list2 9 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H54-C26-N6-Si4-Fe']
-keeplist2 8 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 94
- Formula                      = H57-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H57-C26-N6-Si4-Fe', 'H']
-list1 2 ['H57-C26-N6-Si4-Fe', 'H54-C26-N6-Si4-Fe']
-list2 9 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H54-C26-N6-Si4-Fe']
-keeplist2 8 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 94
- Formula                      = H57-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H57-C26-N6-Si4-Fe', 'H']
-list1 2 ['H57-C26-N6-Si4-Fe', 'H54-C26-N6-Si4-Fe']
-list2 9 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H54-C26-N6-Si4-Fe']
-keeplist2 8 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 94
- Formula                      = H57-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H57-C26-N6-Si4-Fe', 'H']
-list1 2 ['H57-C26-N6-Si4-Fe', 'H54-C26-N6-Si4-Fe']
-list2 9 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H54-C26-N6-Si4-Fe']
-keeplist2 8 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 94
- Formula                      = H57-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H57-C26-N6-Si4-Fe', 'H']
-list1 2 ['H57-C26-N6-Si4-Fe', 'H54-C26-N6-Si4-Fe']
-list2 9 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H54-C26-N6-Si4-Fe']
-keeplist2 8 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 95
- Formula                      = H58-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-sublist 2 ['H58-C26-N6-Si4-Fe', 'H']
-list1 2 ['H58-C26-N6-Si4-Fe', 'H54-C26-N6-Si4-Fe']
-list2 8 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H54-C26-N6-Si4-Fe']
-keeplist2 7 ['H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 95
- Formula                      = H58-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H58-C26-N6-Si4-Fe', 'H']
-list1 2 ['H58-C26-N6-Si4-Fe', 'H54-C26-N6-Si4-Fe']
-list2 8 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H54-C26-N6-Si4-Fe']
-keeplist2 7 ['H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 95
- Formula                      = H58-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H58-C26-N6-Si4-Fe', 'H']
-list1 2 ['H58-C26-N6-Si4-Fe', 'H54-C26-N6-Si4-Fe']
-list2 8 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H54-C26-N6-Si4-Fe']
-keeplist2 7 ['H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 95
- Formula                      = H58-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H58-C26-N6-Si4-Fe', 'H']
-list1 2 ['H58-C26-N6-Si4-Fe', 'H54-C26-N6-Si4-Fe']
-list2 8 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H54-C26-N6-Si4-Fe']
-keeplist2 7 ['H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 95
- Formula                      = H58-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H58-C26-N6-Si4-Fe', 'H']
-list1 2 ['H58-C26-N6-Si4-Fe', 'H54-C26-N6-Si4-Fe']
-list2 8 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H54-C26-N6-Si4-Fe']
-keeplist2 7 ['H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 96
- Formula                      = H59-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-sublist 2 ['H59-C26-N6-Si4-Fe', 'H']
-list1 2 ['H59-C26-N6-Si4-Fe', 'H54-C26-N6-Si4-Fe']
-list2 7 ['H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H54-C26-N6-Si4-Fe']
-keeplist2 6 ['H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 96
- Formula                      = H59-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H59-C26-N6-Si4-Fe', 'H']
-list1 2 ['H59-C26-N6-Si4-Fe', 'H54-C26-N6-Si4-Fe']
-list2 7 ['H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H54-C26-N6-Si4-Fe']
-keeplist2 6 ['H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 96
- Formula                      = H59-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H59-C26-N6-Si4-Fe', 'H']
-list1 2 ['H59-C26-N6-Si4-Fe', 'H54-C26-N6-Si4-Fe']
-list2 7 ['H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H54-C26-N6-Si4-Fe']
-keeplist2 6 ['H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 96
- Formula                      = H59-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H59-C26-N6-Si4-Fe', 'H']
-list1 2 ['H59-C26-N6-Si4-Fe', 'H54-C26-N6-Si4-Fe']
-list2 7 ['H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H54-C26-N6-Si4-Fe']
-keeplist2 6 ['H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 96
- Formula                      = H59-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H59-C26-N6-Si4-Fe', 'H']
-list1 2 ['H59-C26-N6-Si4-Fe', 'H54-C26-N6-Si4-Fe']
-list2 7 ['H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H54-C26-N6-Si4-Fe']
-keeplist2 6 ['H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 96
- Formula                      = H59-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H59-C26-N6-Si4-Fe', 'H']
-list1 2 ['H59-C26-N6-Si4-Fe', 'H54-C26-N6-Si4-Fe']
-list2 7 ['H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H54-C26-N6-Si4-Fe']
-keeplist2 6 ['H', 'H', 'H', 'H', 'H', 'H']
-
-MOLECULE.SPLIT COMPLEX: labels=['Fe', 'Si', 'Si', 'N', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'Si', 'Si', 'N', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-MOLECULE.SPLIT COMPLEX: metal_idx=[0]
-MOLECULE.SPLIT COMPLEX: rest_idx=[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96]
-SPLIT COMPLEX: rest labels: ['Si', 'Si', 'N', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'Si', 'Si', 'N', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-SPLIT COMPLEX: rest coord: [[8.449874000000001, 5.7791777, 2.975669100000001], [9.278741100000001, 3.8992945, 0.7620135999999995], [9.3167019, 2.1183919, 4.3831806], [7.3480123, 1.2225094, 4.864391], [9.4012013, 4.5046029, 2.352600599999999], [7.9985769, 2.240877, 4.2844334], [7.5737166, 2.9516274, 3.8610439], [9.5053341, 0.9373664, 5.062031], [10.3345884, 0.5730952, 5.275255], [8.3132455, 0.3829999, 5.3754586], [8.1711944, -0.4082835, 5.8432698], [5.87487, 1.023518, 4.9747898], [5.1719762, 2.0891753, 4.1479642], [5.3805676, 2.9572459, 4.5018811], [4.223759, 1.9487108, 4.1843754], [5.4678036, 2.0357988, 3.2376841], [5.4727297, 1.1415082, 6.4335682], [5.9158282, 0.4607236, 6.9443445], [4.5224711, 1.0319459, 6.5132359], [5.7239439, 2.0067695, 6.7666579], [5.5347071, -0.3595891, 4.4407103], [5.8310686, -0.4326307, 3.5304302], [4.5848724, -0.4925622, 4.4800344], [5.9736228, -1.0253908, 4.9752267], [8.609570400000003, 5.8779711, 4.841233500000001], [8.3266, 5.0482941, 5.2315616], [8.058258899999998, 6.5915308, 5.171847200000002], [9.525932400000002, 6.0465285, 5.075721600000001], [6.594882800000001, 5.5689492000000005, 2.649279100000001], [6.3530503, 6.0558928000000005, 1.8584278000000012], [6.097206800000002, 5.9070004, 3.397893400000001], [6.394439200000001, 4.6381378, 2.525480999999999], [8.9071118, 7.4727114, 2.3103635999999987], [9.841877199999999, 7.6319045, 2.4570279], [8.391796800000002, 8.144131699999999, 2.764338500000001], [8.720060799999999, 7.5082957, 1.3690612000000009], [8.2408604, 4.9630790000000005, -0.39294970000000085], [7.321523400000002, 4.9321768, -0.11797229999999992], [8.3183877, 4.6306464, -1.290413000000001], [8.554951800000001, 5.8704797, -0.35974269999999997], [10.9419254, 3.7504022, -0.09845590000000115], [11.345675600000002, 4.6184728, -0.16457860000000046], [10.8147494, 3.3880037, -0.9787331000000012], [11.5130712, 3.1688791, 0.4078055], [8.4864188, 2.1875005, 0.7283697], [8.964936600000001, 1.6022317, 1.3195420000000002], [8.5202866, 1.8372757, -0.16457860000000046], [7.573605000000001, 2.2521142, 1.0122313999999992], [12.8761832, 5.7791777, 4.3065714], [12.0473162, 3.8992945, 6.5202269], [12.0093553, 2.1183919, 2.8990599], [13.9780449, 1.2225094, 2.4178495], [11.924855999999998, 4.5046029, 4.9296399], [13.3274803, 2.240877, 2.9978071], [13.7523407, 2.9516274, 3.4211966], [11.8207232, 0.9373664, 2.2202095], [10.9914689, 0.5730952, 2.0069855], [13.0128117, 0.3829999, 1.9067819], [13.1548629, -0.4082835, 1.4389707], [15.4511873, 1.023518, 2.3074507], [16.154081, 2.0891753, 3.1342763], [15.9454897, 2.9572459, 2.7803594], [17.1022983, 1.9487108, 3.0978651], [15.8582537, 2.0357988, 4.0445564], [15.8533276, 1.1415082, 0.8486723], [15.4102291, 0.4607236, 0.337896], [16.8035861, 1.0319459, 0.7690046], [15.6021134, 2.0067695, 0.5155826], [15.7913501, -0.3595891, 2.8415302], [15.4949887, -0.4326307, 3.7518103], [16.7411848, -0.4925622, 2.8022061], [15.3524344, -1.0253908, 2.3070138], [12.7164869, 5.8779711, 2.441007], [12.999457199999998, 5.0482941, 2.0506789], [13.2677984, 6.5915308, 2.1103933], [11.8001249, 6.0465285, 2.2065189], [14.7311745, 5.5689492000000005, 4.6329614], [14.973006999999999, 6.0558928000000005, 5.4238127], [15.228850399999999, 5.9070004, 3.8843471], [14.9316181, 4.6381378, 4.7567595], [12.4189454, 7.4727114, 4.9718769], [11.48418, 7.6319045, 4.8252126], [12.9342604, 8.144131699999999, 4.517902], [12.6059965, 7.5082957, 5.9131793], [13.0851969, 4.9630790000000005, 7.6751902], [14.004533899999998, 4.9321768, 7.4002128], [13.0076696, 4.6306464, 8.5726535], [12.771105499999999, 5.8704797, 7.6419832], [10.3841319, 3.7504022, 7.3806964], [9.980381699999999, 4.6184728, 7.4468191], [10.5113079, 3.3880037, 8.2609736], [9.8129861, 3.1688791, 6.874435], [12.8396385, 2.1875005, 6.5538708], [12.3611207, 1.6022317, 5.9626985], [12.8057707, 1.8372757, 7.4468191], [13.7524523, 2.2521142, 6.2700091]]
-SPLIT COMPLEX: rest indices: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96]
-SPLIT COMPLEX: rest radii: [1.11, 1.11, 0.71, 0.71, 0.71, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.73, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 1.11, 1.11, 0.71, 0.71, 0.71, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.73, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31]
-SPLIT COMPLEX: splitting species with 96 atoms in block
-labels=['Si', 'Si', 'N', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'Si', 'Si', 'N', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H'] 96
-indices=None
-SPLIT COMPLEX: received 4 blocks
-PREPARING BLOCK: [2, 3, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23]
-CREATING LIGAND: H12-C7-N2
-PREPARING BLOCK: [48, 49, 52, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95]
-CREATING LIGAND: H18-C6-N-Si2
-PREPARING BLOCK: [50, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71]
-CREATING LIGAND: H12-C7-N2
-PREPARING BLOCK: [0, 1, 4, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47]
-CREATING LIGAND: H18-C6-N-Si2
-LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['N']
-LIGAND.SPLIT_LIGAND: conn_coord=[[9.3167019, 2.1183919, 4.3831806]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.71]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26]
-LIGAND.SPLIT_LIGAND: conn_idx=[2]
-LIGAND.SPLIT_LIGAND: conn_labels=['N']
-LIGAND.SPLIT_LIGAND: conn_coord=[[11.924855999999998, 4.5046029, 4.9296399]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.71]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['N']
-LIGAND.SPLIT_LIGAND: conn_coord=[[12.0093553, 2.1183919, 2.8990599]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.71]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26]
-LIGAND.SPLIT_LIGAND: conn_idx=[2]
-LIGAND.SPLIT_LIGAND: conn_labels=['N']
-LIGAND.SPLIT_LIGAND: conn_coord=[[9.4012013, 4.5046029, 2.352600599999999]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.71]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 21
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([9.3167019, 2.1183919, 4.3831806]) and tgt.coord=[10.6630286, 3.620332, 3.6411202]
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 27
-ADD_ATOM: site= 2
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([11.924856 ,  4.5046029,  4.9296399]) and tgt.coord=[10.6630286, 3.620332, 3.6411202]
-ADD_ATOM: Chosen Metal index None. H is added at site 2
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 21
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([12.0093553,  2.1183919,  2.8990599]) and tgt.coord=[10.6630286, 3.620332, 3.6411202]
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 27
-ADD_ATOM: site= 2
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([9.4012013, 4.5046029, 2.3526006]) and tgt.coord=[10.6630286, 3.620332, 3.6411202]
-ADD_ATOM: Chosen Metal index None. H is added at site 2
-symbols=['Fe', 'N', 'N', 'N', 'N']
-positions=[[10.6630286, 3.620332, 3.6411202], [9.3167019, 2.1183919, 4.3831806], [11.924855999999998, 4.5046029, 4.9296399], [12.0093553, 2.1183919, 2.8990599], [9.4012013, 4.5046029, 2.352600599999999]]
-4
-[[1, 2], [1, 3], [1, 4], [1, 5]]
-[1.439, 1.299, 1.439, 1.299]
-1.369
-reordered_newmolec=------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 97
- Formula                      = H60-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
- Number of Ligands            = 4
- Number of Metals             = 1
----------------------------------------------------
-
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 97
- Formula                      = H60-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
- Number of Ligands            = 4
- Number of Metals             = 1
----------------------------------------------------
-
-------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 97
- Formula                      = H60-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
- Number of Ligands            = 4
- Number of Metals             = 1
----------------------------------------------------
-
-['Fe', 'Si', 'Si', 'N', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'Si', 'Si', 'N', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-['Fe', 'Si', 'Si', 'N', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'Si', 'Si', 'N', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-mol1.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-mol2.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-kdx ldx elem1 - elem2 : reordered - reference
-goodlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 97
- Formula                      = H60-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
- Number of Ligands            = 4
- Number of Metals             = 1
----------------------------------------------------
-]
-avglist=[]
-badlist=[]
-sublist 2 ['H54-C26-N6-Si4-Fe', 'H']
-list1 1 ['H54-C26-N6-Si4-Fe']
-list2 6 ['H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 0 []
-keeplist2 5 ['H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 92
- Formula                      = H55-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-sublist 2 ['H55-C26-N6-Si4-Fe', 'H']
-list1 1 ['H55-C26-N6-Si4-Fe']
-list2 5 ['H', 'H', 'H', 'H', 'H']
-keeplist1 0 []
-keeplist2 4 ['H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 93
- Formula                      = H56-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-sublist 2 ['H56-C26-N6-Si4-Fe', 'H']
-list1 1 ['H56-C26-N6-Si4-Fe']
-list2 4 ['H', 'H', 'H', 'H']
-keeplist1 0 []
-keeplist2 3 ['H', 'H', 'H']
-
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 94
- Formula                      = H57-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-sublist 2 ['H57-C26-N6-Si4-Fe', 'H']
-list1 1 ['H57-C26-N6-Si4-Fe']
-list2 3 ['H', 'H', 'H']
-keeplist1 0 []
-keeplist2 2 ['H', 'H']
-
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 95
- Formula                      = H58-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-sublist 2 ['H58-C26-N6-Si4-Fe', 'H']
-list1 1 ['H58-C26-N6-Si4-Fe']
-list2 2 ['H', 'H']
-keeplist1 0 []
-keeplist2 1 ['H']
-
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 96
- Formula                      = H59-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-sublist 2 ['H59-C26-N6-Si4-Fe', 'H']
-list1 1 ['H59-C26-N6-Si4-Fe']
-list2 1 ['H']
-keeplist1 0 []
-keeplist2 0 []
-
-MOLECULE.SPLIT COMPLEX: labels=['Fe', 'Si', 'Si', 'N', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'Si', 'Si', 'N', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-MOLECULE.SPLIT COMPLEX: metal_idx=[0]
-MOLECULE.SPLIT COMPLEX: rest_idx=[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96]
-SPLIT COMPLEX: rest labels: ['Si', 'Si', 'N', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'Si', 'Si', 'N', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-SPLIT COMPLEX: rest coord: [[3.070931299999998, -5.7791777, 10.2579096], [3.8997984000000017, -3.8992945, 8.0442541], [4.022258600000001, -4.5046029, 9.6348411], [1.9690696, -1.2225094, 12.1466315], [3.9377592, -2.1183919, 11.6654211], [2.6196342, -2.240877, 11.5666739], [2.1947738, -2.9516274, 11.1432844], [3.5281690999999995, -7.4727114, 9.5926041], [6.105237299999999, -7.6319045, 12.1074531], [3.2306275999999983, -5.8779711, 12.123474], [4.146989699999999, -6.0465285, 12.3579621], [0.4959273, -1.023518, 12.2570303], [-0.2069665, -2.0891753, 11.4302047], [0.0016249, -2.9572459, 11.7841216], [-1.1551837, -1.9487108, 11.4666159], [1.0154964, -4.6381378, 9.8077215], [0.0937869, -1.1415082, 13.7158087], [2.679316100000001, -6.5915308, 12.4540877], [-0.8564716, -1.0319459, 13.7954764], [0.3450012, -2.0067695, 14.0488984], [1.215940100000001, -5.5689492000000005, 9.9315196], [0.9741076000000017, -6.0558928000000005, 9.1406683], [0.7182641000000007, -5.9070004, 10.6801339], [3.0128540999999984, -8.144131699999999, 10.046579], [2.9343028, -0.3829999, 12.6576991], [2.9476572999999995, -5.0482941, 12.5138021], [0.5368855, -0.4607236, 14.226585], [2.7922516, 0.4082835, 13.1255103], [0.1557644, 0.3595891, 11.7229508], [0.4521258, 0.4326307, 10.8126707], [-0.7940703, 0.4925622, 11.7622749], [0.0888608, -2.0357988, 10.5199246], [4.1263913, -0.9373664, 12.3442715], [5.6125262, -0.5730952, 9.289226], [0.5946801, 1.0253909, 12.2574672], [3.5859938, -1.6022317, 8.6017825], [3.1074761, -2.1875005, 8.0106102], [2.1946622, -2.2521141, 8.2944719], [2.9394449000000016, -4.6306463, 5.9918275], [3.1413439, -1.8372757, 7.1176619], [5.5629826, -3.7504021, 7.1837846], [6.1341285, -3.1688791, 7.690046], [5.4358067, -3.3880037, 6.3035074], [5.9667329, -4.6184728, 7.1176619], [2.8619176000000017, -4.9630790000000005, 6.8892908], [3.3411180000000016, -7.5082957, 8.6513017], [3.1760090000000005, -5.8704797, 6.9224978], [1.9425806000000012, -4.9321768, 7.1642682], [7.4972405, -5.7791777, 11.5888119], [6.668373500000001, -3.8992945, 13.8024673], [6.545913200000001, -4.5046029, 12.2118804], [8.5991022, -1.2225094, 9.70009], [6.6304126, -2.1183919, 10.1813004], [7.9485376, -2.240877, 10.2800476], [8.373398, -2.9516274, 10.7034371], [7.040002699999999, -7.4727114, 12.2541174], [4.462934499999999, -7.6319045, 9.7392684], [7.3375442, -5.8779711, 9.7232475], [6.421182099999999, -6.0465285, 9.4887594], [10.0722445, -1.023518, 9.5896912], [10.7751383, -2.0891753, 10.4165168], [10.5665469, -2.9572459, 10.0625999], [11.7233555, -1.9487108, 10.3801056], [9.552675399999998, -4.6381378, 12.039], [10.4743849, -1.1415082, 8.1309128], [7.888855700000001, -6.5915308, 9.3926338], [11.4246434, -1.0319459, 8.0512451], [10.2231706, -2.0067695, 7.7978231], [9.352231799999998, -5.5689492000000005, 11.9152019], [9.594064199999998, -6.0558928000000005, 12.7060532], [9.8499077, -5.9070004, 11.1665876], [7.5553177, -8.144131699999999, 11.8001425], [7.633869, -0.3829999, 9.1890223], [7.620514499999999, -5.0482941, 9.3329194], [10.0312863, -0.4607236, 7.6201365], [7.7759202, 0.4082835, 8.7212112], [10.4124074, 0.3595891, 10.1237707], [10.116046, 0.4326307, 11.0340508], [11.3622421, 0.4925622, 10.0844466], [10.479311, -2.0357988, 11.3267969], [6.4417805, -0.9373664, 9.50245], [4.9556457, -0.5730952, 12.5574955], [9.9734917, 1.0253909, 9.5892543], [6.982178000000001, -1.6022317, 13.244939], [7.460695699999999, -2.1875005, 13.8361113], [8.373509599999998, -2.2521141, 13.5522496], [7.628726799999999, -4.6306464, 15.854894000000002], [7.426827899999999, -1.8372757, 14.729059600000001], [5.005189099999999, -3.7504021, 14.6629369], [4.4340433, -3.1688791, 14.1566755], [5.1323650999999995, -3.3880037, 15.5432141], [4.601438899999998, -4.6184728, 14.729059600000001], [7.7062541999999965, -4.9630790000000005, 14.957430700000002], [7.2270538, -7.5082957, 13.1954198], [7.3921627, -5.8704797, 14.9242237], [8.625591099999998, -4.9321768, 14.6824533]]
-SPLIT COMPLEX: rest indices: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96]
-SPLIT COMPLEX: rest radii: [1.11, 1.11, 0.71, 0.71, 0.71, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.73, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 1.11, 1.11, 0.71, 0.71, 0.71, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.73, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31]
-SPLIT COMPLEX: splitting species with 96 atoms in block
-labels=['Si', 'Si', 'N', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'Si', 'Si', 'N', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H'] 96
-indices=None
-SPLIT COMPLEX: received 4 blocks
-PREPARING BLOCK: [3, 4, 5, 6, 11, 12, 13, 14, 16, 18, 19, 24, 26, 27, 28, 29, 30, 31, 32, 34, 81]
-CREATING LIGAND: H12-C7-N2
-PREPARING BLOCK: [8, 48, 49, 50, 55, 57, 58, 63, 65, 68, 69, 70, 71, 73, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95]
-CREATING LIGAND: H18-C6-N-Si2
-PREPARING BLOCK: [33, 51, 52, 53, 54, 59, 60, 61, 62, 64, 66, 67, 72, 74, 75, 76, 77, 78, 79, 80, 82]
-CREATING LIGAND: H12-C7-N2
-PREPARING BLOCK: [0, 1, 2, 7, 9, 10, 15, 17, 20, 21, 22, 23, 25, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 56]
-CREATING LIGAND: H18-C6-N-Si2
-LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20]
-LIGAND.SPLIT_LIGAND: conn_idx=[1]
-LIGAND.SPLIT_LIGAND: conn_labels=['N']
-LIGAND.SPLIT_LIGAND: conn_coord=[[3.9377592, -2.1183919, 11.6654211]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.71]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26]
-LIGAND.SPLIT_LIGAND: conn_idx=[3]
-LIGAND.SPLIT_LIGAND: conn_labels=['N']
-LIGAND.SPLIT_LIGAND: conn_coord=[[6.545913200000001, -4.5046029, 12.2118804]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.71]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20]
-LIGAND.SPLIT_LIGAND: conn_idx=[2]
-LIGAND.SPLIT_LIGAND: conn_labels=['N']
-LIGAND.SPLIT_LIGAND: conn_coord=[[6.6304126, -2.1183919, 10.1813004]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.71]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26]
-LIGAND.SPLIT_LIGAND: conn_idx=[2]
-LIGAND.SPLIT_LIGAND: conn_labels=['N']
-LIGAND.SPLIT_LIGAND: conn_coord=[[4.022258600000001, -4.5046029, 9.6348411]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.71]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 21
-ADD_ATOM: site= 1
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([ 3.9377592, -2.1183919, 11.6654211]) and tgt.coord=[5.2840859, -3.620332, 10.9233607]
-ADD_ATOM: Chosen Metal index None. H is added at site 1
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 27
-ADD_ATOM: site= 3
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([ 6.5459132, -4.5046029, 12.2118804]) and tgt.coord=[5.2840859, -3.620332, 10.9233607]
-ADD_ATOM: Chosen Metal index None. H is added at site 3
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 21
-ADD_ATOM: site= 2
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([ 6.6304126, -2.1183919, 10.1813004]) and tgt.coord=[5.2840859, -3.620332, 10.9233607]
-ADD_ATOM: Chosen Metal index None. H is added at site 2
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 27
-ADD_ATOM: site= 2
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([ 4.0222586, -4.5046029,  9.6348411]) and tgt.coord=[5.2840859, -3.620332, 10.9233607]
-ADD_ATOM: Chosen Metal index None. H is added at site 2
-symbols=['Fe', 'N', 'N', 'N', 'N']
-positions=[[5.2840859, -3.620332, 10.9233607], [3.9377592, -2.1183919, 11.6654211], [6.545913200000001, -4.5046029, 12.2118804], [6.6304126, -2.1183919, 10.1813004], [4.022258600000001, -4.5046029, 9.6348411]]
-4
-[[1, 2], [1, 3], [1, 4], [1, 5]]
-[1.439, 1.299, 1.439, 1.299]
-1.369
-reordered_newmolec=------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 97
- Formula                      = H60-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
- Number of Ligands            = 4
- Number of Metals             = 1
----------------------------------------------------
-
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 97
- Formula                      = H60-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
- Number of Ligands            = 4
- Number of Metals             = 1
----------------------------------------------------
-
-------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 97
- Formula                      = H60-C26-N6-Si4-Fe
- Has Adjacency Matrix         = YES
- Number of Ligands            = 4
- Number of Metals             = 1
----------------------------------------------------
-
-['Fe', 'Si', 'Si', 'N', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'Si', 'Si', 'N', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-['Fe', 'Si', 'Si', 'N', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'Si', 'Si', 'N', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-mol1.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-mol2.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-kdx ldx elem1 - elem2 : reordered - reference
-goodlist=[------------- Cell2mol MOLECULE Object --------------
+cell2mol version 2.0
+INITIATING cell object from info path: AFIBAU.info
+Debug level: 1
+#########################################
+  GETREFS: Generate reference molecules  
+#########################################
+GETREFS: found 1 reference molecules
+GETREFS: ['H60-C26-N6-Si4-Fe']
+GETREFS: [------------- Cell2mol MOLECULE Object --------------
  Version                      = 0.1
  Type                         = specie
  Sub-Type                     = molecule
@@ -3816,8 +17,52 @@ goodlist=[------------- Cell2mol MOLECULE Object --------------
  Number of Metals             = 1
 ---------------------------------------------------
 ]
-avglist=[]
-badlist=[]
+GETREFS: working with H60-C26-N6-Si4-Fe
+
+LIGAND.SPLIT_LIGAND: splitting H12-C7-N2 into groups
+Entering COORD_CORR_NONHAPTIC:
+	Coordinating atom label=N with mconnec=1, group index 0
+	evaluating coordination with metal Fe
+	connectivity verified for atom N with ligand index 0
+LIGAND.SPLIT_LIGAND: found groups ['N']
+
+LIGAND.SPLIT_LIGAND: splitting H18-C6-N-Si2 into groups
+Entering COORD_CORR_NONHAPTIC:
+	Coordinating atom label=N with mconnec=1, group index 0
+	evaluating coordination with metal Fe
+	connectivity verified for atom N with ligand index 2
+LIGAND.SPLIT_LIGAND: found groups ['N']
+
+LIGAND.SPLIT_LIGAND: splitting H12-C7-N2 into groups
+Entering COORD_CORR_NONHAPTIC:
+	Coordinating atom label=N with mconnec=1, group index 0
+	evaluating coordination with metal Fe
+	connectivity verified for atom N with ligand index 0
+LIGAND.SPLIT_LIGAND: found groups ['N']
+
+LIGAND.SPLIT_LIGAND: splitting H18-C6-N-Si2 into groups
+Entering COORD_CORR_NONHAPTIC:
+	Coordinating atom label=N with mconnec=1, group index 0
+	evaluating coordination with metal Fe
+	connectivity verified for atom N with ligand index 2
+LIGAND.SPLIT_LIGAND: found groups ['N']
+LIGAND.Get_denticity: final connectivity of ligand H12-C7-N2 is 1
+LIGAND.Get_denticity: final connectivity of ligand H18-C6-N-Si2 is 1
+LIGAND.Get_denticity: final connectivity of ligand H12-C7-N2 is 1
+LIGAND.Get_denticity: final connectivity of ligand H18-C6-N-Si2 is 1
+
+METAL.Get_coord_geometry: Fe
+METAL.Get_coord_geometry: coord_nr=4
+DEFINE_coordination_geometry: The most likely geometry is 'Tetrahedral' with deviation value 2.066
+SAVING cell2mol CELL object to /Users/ycho/cell2mol/cell2mol/test/AFIBAU/Ref_Cell_AFIBAU.cell
+ENTERING cell2mol with debug=1
+CLASSIFY_FRAGMENTS. 36 Blocks sorted as (Molec, Frag, H): 0 24 12
+
+##############################################
+FRAG_RECONSTRUCT. 24 molecules submitted to SEQUENTIAL with Heavy
+##############################################
+FRAG_RECONSTRUCT. 0 molecules and 2 fragments out of SEQUENTIAL with Heavy
+FRAG_RECONSTRUCT. 14 fragments submitted to sequential with All
 FINISHED succesfully
 finalmols=[------------- Cell2mol MOLECULE Object --------------
  Version                      = 0.1
@@ -3842,3321 +87,41 @@ finalmols=[------------- Cell2mol MOLECULE Object --------------
 ]
 remfrag=[]
 FRAG_RECONSTRUCT. No remaining Molecules after Hydrogen reconstruction
-MOLECULE.SPLIT COMPLEX: labels=['Fe', 'Si', 'Si', 'N', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'Si', 'Si', 'N', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-MOLECULE.SPLIT COMPLEX: metal_idx=[0]
-MOLECULE.SPLIT COMPLEX: rest_idx=[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96]
-SPLIT COMPLEX: rest labels: ['Si', 'Si', 'N', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'Si', 'Si', 'N', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-SPLIT COMPLEX: rest coord: [[8.449874000000001, 5.7791777, 2.975669100000001], [9.278741100000001, 3.8992945, 0.7620135999999995], [9.3167019, 2.1183919, 4.3831806], [7.3480123, 1.2225094, 4.864391], [9.4012013, 4.5046029, 2.352600599999999], [7.9985769, 2.240877, 4.2844334], [7.5737166, 2.9516274, 3.8610439], [9.5053341, 0.9373664, 5.062031], [10.3345884, 0.5730952, 5.275255], [8.3132455, 0.3829999, 5.3754586], [8.1711944, -0.4082835, 5.8432698], [5.87487, 1.023518, 4.9747898], [5.1719762, 2.0891753, 4.1479642], [5.3805676, 2.9572459, 4.5018811], [4.223759, 1.9487108, 4.1843754], [5.4678036, 2.0357988, 3.2376841], [5.4727297, 1.1415082, 6.4335682], [5.9158282, 0.4607236, 6.9443445], [4.5224711, 1.0319459, 6.5132359], [5.7239439, 2.0067695, 6.7666579], [5.5347071, -0.3595891, 4.4407103], [5.8310686, -0.4326307, 3.5304302], [4.5848724, -0.4925622, 4.4800344], [5.9736228, -1.0253908, 4.9752267], [8.609570400000003, 5.8779711, 4.841233500000001], [8.3266, 5.0482941, 5.2315616], [8.058258899999998, 6.5915308, 5.171847200000002], [9.525932400000002, 6.0465285, 5.075721600000001], [6.594882800000001, 5.5689492000000005, 2.649279100000001], [6.3530503, 6.0558928000000005, 1.8584278000000012], [6.097206800000002, 5.9070004, 3.397893400000001], [6.394439200000001, 4.6381378, 2.525480999999999], [8.9071118, 7.4727114, 2.3103635999999987], [9.841877199999999, 7.6319045, 2.4570279], [8.391796800000002, 8.144131699999999, 2.764338500000001], [8.720060799999999, 7.5082957, 1.3690612000000009], [8.2408604, 4.9630790000000005, -0.39294970000000085], [7.321523400000002, 4.9321768, -0.11797229999999992], [8.3183877, 4.6306464, -1.290413000000001], [8.554951800000001, 5.8704797, -0.35974269999999997], [10.9419254, 3.7504022, -0.09845590000000115], [11.345675600000002, 4.6184728, -0.16457860000000046], [10.8147494, 3.3880037, -0.9787331000000012], [11.5130712, 3.1688791, 0.4078055], [8.4864188, 2.1875005, 0.7283697], [8.964936600000001, 1.6022317, 1.3195420000000002], [8.5202866, 1.8372757, -0.16457860000000046], [7.573605000000001, 2.2521142, 1.0122313999999992], [12.8761832, 5.7791777, 4.3065714], [12.0473162, 3.8992945, 6.5202269], [12.0093553, 2.1183919, 2.8990599], [13.9780449, 1.2225094, 2.4178495], [11.924855999999998, 4.5046029, 4.9296399], [13.3274803, 2.240877, 2.9978071], [13.7523407, 2.9516274, 3.4211966], [11.8207232, 0.9373664, 2.2202095], [10.9914689, 0.5730952, 2.0069855], [13.0128117, 0.3829999, 1.9067819], [13.1548629, -0.4082835, 1.4389707], [15.4511873, 1.023518, 2.3074507], [16.154081, 2.0891753, 3.1342763], [15.9454897, 2.9572459, 2.7803594], [17.1022983, 1.9487108, 3.0978651], [15.8582537, 2.0357988, 4.0445564], [15.8533276, 1.1415082, 0.8486723], [15.4102291, 0.4607236, 0.337896], [16.8035861, 1.0319459, 0.7690046], [15.6021134, 2.0067695, 0.5155826], [15.7913501, -0.3595891, 2.8415302], [15.4949887, -0.4326307, 3.7518103], [16.7411848, -0.4925622, 2.8022061], [15.3524344, -1.0253908, 2.3070138], [12.7164869, 5.8779711, 2.441007], [12.999457199999998, 5.0482941, 2.0506789], [13.2677984, 6.5915308, 2.1103933], [11.8001249, 6.0465285, 2.2065189], [14.7311745, 5.5689492000000005, 4.6329614], [14.973006999999999, 6.0558928000000005, 5.4238127], [15.228850399999999, 5.9070004, 3.8843471], [14.9316181, 4.6381378, 4.7567595], [12.4189454, 7.4727114, 4.9718769], [11.48418, 7.6319045, 4.8252126], [12.9342604, 8.144131699999999, 4.517902], [12.6059965, 7.5082957, 5.9131793], [13.0851969, 4.9630790000000005, 7.6751902], [14.004533899999998, 4.9321768, 7.4002128], [13.0076696, 4.6306464, 8.5726535], [12.771105499999999, 5.8704797, 7.6419832], [10.3841319, 3.7504022, 7.3806964], [9.980381699999999, 4.6184728, 7.4468191], [10.5113079, 3.3880037, 8.2609736], [9.8129861, 3.1688791, 6.874435], [12.8396385, 2.1875005, 6.5538708], [12.3611207, 1.6022317, 5.9626985], [12.8057707, 1.8372757, 7.4468191], [13.7524523, 2.2521142, 6.2700091]]
-SPLIT COMPLEX: rest indices: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96]
-SPLIT COMPLEX: rest radii: [1.11, 1.11, 0.71, 0.71, 0.71, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.73, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 1.11, 1.11, 0.71, 0.71, 0.71, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.73, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31]
-SPLIT COMPLEX: splitting species with 96 atoms in block
-labels=['Si', 'Si', 'N', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'Si', 'Si', 'N', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H'] 96
-indices=None
-SPLIT COMPLEX: received 4 blocks
-PREPARING BLOCK: [2, 3, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23]
-CREATING LIGAND: H12-C7-N2
-PREPARING BLOCK: [48, 49, 52, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95]
-CREATING LIGAND: H18-C6-N-Si2
-PREPARING BLOCK: [50, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71]
-CREATING LIGAND: H12-C7-N2
-PREPARING BLOCK: [0, 1, 4, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47]
-CREATING LIGAND: H18-C6-N-Si2
-MOLECULE.SPLIT COMPLEX: labels=['Fe', 'Si', 'Si', 'N', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'Si', 'Si', 'N', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-MOLECULE.SPLIT COMPLEX: metal_idx=[0]
-MOLECULE.SPLIT COMPLEX: rest_idx=[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96]
-SPLIT COMPLEX: rest labels: ['Si', 'Si', 'N', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'Si', 'Si', 'N', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-SPLIT COMPLEX: rest coord: [[3.070931299999998, -5.7791777, 10.2579096], [3.8997984000000017, -3.8992945, 8.0442541], [4.022258600000001, -4.5046029, 9.6348411], [1.9690696, -1.2225094, 12.1466315], [3.9377592, -2.1183919, 11.6654211], [2.6196342, -2.240877, 11.5666739], [2.1947738, -2.9516274, 11.1432844], [3.5281690999999995, -7.4727114, 9.5926041], [6.105237299999999, -7.6319045, 12.1074531], [3.2306275999999983, -5.8779711, 12.123474], [4.146989699999999, -6.0465285, 12.3579621], [0.4959273, -1.023518, 12.2570303], [-0.2069665, -2.0891753, 11.4302047], [0.0016249, -2.9572459, 11.7841216], [-1.1551837, -1.9487108, 11.4666159], [1.0154964, -4.6381378, 9.8077215], [0.0937869, -1.1415082, 13.7158087], [2.679316100000001, -6.5915308, 12.4540877], [-0.8564716, -1.0319459, 13.7954764], [0.3450012, -2.0067695, 14.0488984], [1.215940100000001, -5.5689492000000005, 9.9315196], [0.9741076000000017, -6.0558928000000005, 9.1406683], [0.7182641000000007, -5.9070004, 10.6801339], [3.0128540999999984, -8.144131699999999, 10.046579], [2.9343028, -0.3829999, 12.6576991], [2.9476572999999995, -5.0482941, 12.5138021], [0.5368855, -0.4607236, 14.226585], [2.7922516, 0.4082835, 13.1255103], [0.1557644, 0.3595891, 11.7229508], [0.4521258, 0.4326307, 10.8126707], [-0.7940703, 0.4925622, 11.7622749], [0.0888608, -2.0357988, 10.5199246], [4.1263913, -0.9373664, 12.3442715], [5.6125262, -0.5730952, 9.289226], [0.5946801, 1.0253909, 12.2574672], [3.5859938, -1.6022317, 8.6017825], [3.1074761, -2.1875005, 8.0106102], [2.1946622, -2.2521141, 8.2944719], [2.9394449000000016, -4.6306463, 5.9918275], [3.1413439, -1.8372757, 7.1176619], [5.5629826, -3.7504021, 7.1837846], [6.1341285, -3.1688791, 7.690046], [5.4358067, -3.3880037, 6.3035074], [5.9667329, -4.6184728, 7.1176619], [2.8619176000000017, -4.9630790000000005, 6.8892908], [3.3411180000000016, -7.5082957, 8.6513017], [3.1760090000000005, -5.8704797, 6.9224978], [1.9425806000000012, -4.9321768, 7.1642682], [7.4972405, -5.7791777, 11.5888119], [6.668373500000001, -3.8992945, 13.8024673], [6.545913200000001, -4.5046029, 12.2118804], [8.5991022, -1.2225094, 9.70009], [6.6304126, -2.1183919, 10.1813004], [7.9485376, -2.240877, 10.2800476], [8.373398, -2.9516274, 10.7034371], [7.040002699999999, -7.4727114, 12.2541174], [4.462934499999999, -7.6319045, 9.7392684], [7.3375442, -5.8779711, 9.7232475], [6.421182099999999, -6.0465285, 9.4887594], [10.0722445, -1.023518, 9.5896912], [10.7751383, -2.0891753, 10.4165168], [10.5665469, -2.9572459, 10.0625999], [11.7233555, -1.9487108, 10.3801056], [9.552675399999998, -4.6381378, 12.039], [10.4743849, -1.1415082, 8.1309128], [7.888855700000001, -6.5915308, 9.3926338], [11.4246434, -1.0319459, 8.0512451], [10.2231706, -2.0067695, 7.7978231], [9.352231799999998, -5.5689492000000005, 11.9152019], [9.594064199999998, -6.0558928000000005, 12.7060532], [9.8499077, -5.9070004, 11.1665876], [7.5553177, -8.144131699999999, 11.8001425], [7.633869, -0.3829999, 9.1890223], [7.620514499999999, -5.0482941, 9.3329194], [10.0312863, -0.4607236, 7.6201365], [7.7759202, 0.4082835, 8.7212112], [10.4124074, 0.3595891, 10.1237707], [10.116046, 0.4326307, 11.0340508], [11.3622421, 0.4925622, 10.0844466], [10.479311, -2.0357988, 11.3267969], [6.4417805, -0.9373664, 9.50245], [4.9556457, -0.5730952, 12.5574955], [9.9734917, 1.0253909, 9.5892543], [6.982178000000001, -1.6022317, 13.244939], [7.460695699999999, -2.1875005, 13.8361113], [8.373509599999998, -2.2521141, 13.5522496], [7.628726799999999, -4.6306464, 15.854894000000002], [7.426827899999999, -1.8372757, 14.729059600000001], [5.005189099999999, -3.7504021, 14.6629369], [4.4340433, -3.1688791, 14.1566755], [5.1323650999999995, -3.3880037, 15.5432141], [4.601438899999998, -4.6184728, 14.729059600000001], [7.7062541999999965, -4.9630790000000005, 14.957430700000002], [7.2270538, -7.5082957, 13.1954198], [7.3921627, -5.8704797, 14.9242237], [8.625591099999998, -4.9321768, 14.6824533]]
-SPLIT COMPLEX: rest indices: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96]
-SPLIT COMPLEX: rest radii: [1.11, 1.11, 0.71, 0.71, 0.71, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.73, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 1.11, 1.11, 0.71, 0.71, 0.71, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.73, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31]
-SPLIT COMPLEX: splitting species with 96 atoms in block
-labels=['Si', 'Si', 'N', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'Si', 'Si', 'N', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H'] 96
-indices=None
-SPLIT COMPLEX: received 4 blocks
-PREPARING BLOCK: [3, 4, 5, 6, 11, 12, 13, 14, 16, 18, 19, 24, 26, 27, 28, 29, 30, 31, 32, 34, 81]
-CREATING LIGAND: H12-C7-N2
-PREPARING BLOCK: [8, 48, 49, 50, 55, 57, 58, 63, 65, 68, 69, 70, 71, 73, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95]
-CREATING LIGAND: H18-C6-N-Si2
-PREPARING BLOCK: [33, 51, 52, 53, 54, 59, 60, 61, 62, 64, 66, 67, 72, 74, 75, 76, 77, 78, 79, 80, 82]
-CREATING LIGAND: H12-C7-N2
-PREPARING BLOCK: [0, 1, 2, 7, 9, 10, 15, 17, 20, 21, 22, 23, 25, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 56]
-CREATING LIGAND: H18-C6-N-Si2
-
-Cell Reconstruction Finished Normally. Total execution time: 11.84 seconds
-Molecule 0 formula=H60-C26-N6-Si4-Fe
-New ligand found with: formula H12-C7-N2 added in position 0
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 27
- Formula                      = H18-C6-N-Si2
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 21
- Formula                      = H12-C7-N2
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-['Si', 'Si', 'N', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-['N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-COMPARE_SPECIES. FALSE, different natoms:
-New ligand found with: formula H18-C6-N-Si2 added in position 1
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 21
- Formula                      = H12-C7-N2
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 21
- Formula                      = H12-C7-N2
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-['N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-['N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-mol1.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-mol2.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-kdx ldx elem1 - elem2 : reordered - reference
-ligand 2 is the same with 0 in typelist
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 21
- Formula                      = H12-C7-N2
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 27
- Formula                      = H18-C6-N-Si2
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-['N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-['Si', 'Si', 'N', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-COMPARE_SPECIES. FALSE, different natoms:
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 27
- Formula                      = H18-C6-N-Si2
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 21
- Formula                      = H12-C7-N2
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-['Si', 'Si', 'N', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-['N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-COMPARE_SPECIES. FALSE, different natoms:
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 27
- Formula                      = H18-C6-N-Si2
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 27
- Formula                      = H18-C6-N-Si2
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-['Si', 'Si', 'N', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-['Si', 'Si', 'N', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-mol1.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-mol2.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-kdx ldx elem1 - elem2 : reordered - reference
-ligand 3 is the same with 1 in typelist
-New Metal Center found with: labels Fe and added in position 2
-Molecule 1 formula=H60-C26-N6-Si4-Fe
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 21
- Formula                      = H12-C7-N2
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 21
- Formula                      = H12-C7-N2
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-['N', 'N', 'C', 'H', 'C', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H']
-['N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-mol1.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-mol2.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-kdx ldx elem1 - elem2 : reordered - reference
-ligand 0 is the same with 0 in typelist
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 21
- Formula                      = H12-C7-N2
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 27
- Formula                      = H18-C6-N-Si2
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-['N', 'N', 'C', 'H', 'C', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H']
-['Si', 'Si', 'N', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-COMPARE_SPECIES. FALSE, different natoms:
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 27
- Formula                      = H18-C6-N-Si2
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 21
- Formula                      = H12-C7-N2
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-['H', 'Si', 'Si', 'N', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-['N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-COMPARE_SPECIES. FALSE, different natoms:
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 27
- Formula                      = H18-C6-N-Si2
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 27
- Formula                      = H18-C6-N-Si2
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-['H', 'Si', 'Si', 'N', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-['Si', 'Si', 'N', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-mol1.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-mol2.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-kdx ldx elem1 - elem2 : reordered - reference
-ligand 1 is the same with 1 in typelist
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 21
- Formula                      = H12-C7-N2
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 21
- Formula                      = H12-C7-N2
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-['H', 'N', 'N', 'C', 'H', 'C', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H']
-['N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-mol1.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-mol2.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-kdx ldx elem1 - elem2 : reordered - reference
-ligand 2 is the same with 0 in typelist
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 21
- Formula                      = H12-C7-N2
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 27
- Formula                      = H18-C6-N-Si2
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-['H', 'N', 'N', 'C', 'H', 'C', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H']
-['Si', 'Si', 'N', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-COMPARE_SPECIES. FALSE, different natoms:
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 27
- Formula                      = H18-C6-N-Si2
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 21
- Formula                      = H12-C7-N2
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-['Si', 'Si', 'N', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'H']
-['N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-COMPARE_SPECIES. FALSE, different natoms:
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 27
- Formula                      = H18-C6-N-Si2
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 27
- Formula                      = H18-C6-N-Si2
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
 
-['Si', 'Si', 'N', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'H']
-['Si', 'Si', 'N', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-mol1.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-mol2.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-kdx ldx elem1 - elem2 : reordered - reference
-ligand 3 is the same with 1 in typelist
-COMPARE_METALS. Comparing:
-Fe
-Fe
-Metal 0 is the same with 0 in typelist
+Cell Reconstruction Finished Normally. Total execution time: 11.33 seconds
+Getting unique species in cell
 3 Species (Metal or Ligand or Molecules) to Characterize
-LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['N']
-LIGAND.SPLIT_LIGAND: conn_coord=[[9.3167019, 2.1183919, 4.3831806]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.71]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 21
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([9.3167019, 2.1183919, 4.3831806]) and tgt.coord=[10.6630286, 3.620332, 3.6411202]
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-        GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label N
-protonation_states=[------------- Cell2mol Protonation ----------------
- Status                          = True
- Labels                          = ['N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
- Type                            = Local
- Atoms added in positions        = [0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0]
- Atoms blocked (no atoms added)  = [1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0]
----------------------------------------------------
-]
-    POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[H]c1nc([H])n(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c1[H]'
-    POSCHARGE: charge 0 with smiles [H]c1nc([H])n(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c1[H]
-smiles='[H][C+]1[N-][C-]([H])N(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C-]1[H]'
-    POSCHARGE: charge 0 with smiles [H][C+]1[N-][C-]([H])N(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C-]1[H]
-smiles='[H][c+]1[n-][c+]([H])n(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[c-]1[H]'
-    POSCHARGE: charge 0 with smiles [H][c+]1[n-][c+]([H])n(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[c-]1[H]
-smiles='[H]C1=C([H])N(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C-]([H])[N-]1'
-    POSCHARGE: charge 0 with smiles [H]C1=C([H])N(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C-]([H])[N-]1
-smiles='[H]C1=[N+]=C([H])[N+](C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=C1[H]'
-    POSCHARGE: charge 0 with smiles [H]C1=[N+]=C([H])[N+](C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=C1[H]
-    NEW SELECT FUNCTION: uncorr_total: [0, -2, 0, -2, 2]
-    NEW SELECT FUNCTION: uncorr_abs_total: [0, 2, 0, 2, 2]
-    NEW SELECT FUNCTION: uncorr_abs_atcharge: [0, 4, 4, 2, 2]
-    NEW SELECT FUNCTION: uncorr_zwitt: [False, True, True, False, False]
-    NEW SELECT FUNCTION: coincide: [True, False, False, True, True]
-    NEW SELECT FUNCTION: listofmintot: [0, 2]
-    NEW SELECT FUNCTION: listofminabs: [0]
-    NEW SELECT FUNCTION: tmplist: [0], including:
-    NEW SELECT FUNCTION: Corr_charge=0
-    NEW SELECT FUNCTION: Smiles=[H]c1nc([H])n(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c1[H]
-    NEW SELECT FUNCTION: found corr_charges=[0]
-    NEW SELECT FUNCTION: doing tgt_charge=0
-    NEW SELECT FUNCTION: charge_state added
-    NEW SELECT FUNCTION: Case 1, only one entry for 0 in tmplist
-LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26]
-LIGAND.SPLIT_LIGAND: conn_idx=[2]
-LIGAND.SPLIT_LIGAND: conn_labels=['N']
-LIGAND.SPLIT_LIGAND: conn_coord=[[11.924855999999998, 4.5046029, 4.9296399]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.71]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 27
-ADD_ATOM: site= 2
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([11.924856 ,  4.5046029,  4.9296399]) and tgt.coord=[10.6630286, 3.620332, 3.6411202]
-ADD_ATOM: Chosen Metal index None. H is added at site 2
-        GET_PROTONATION_STATES: evaluating non-haptic group with index 2 and label N
-protonation_states=[------------- Cell2mol Protonation ----------------
- Status                          = True
- Labels                          = ['Si', 'Si', 'N', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
- Type                            = Local
- Atoms added in positions        = [0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0]
- Atoms blocked (no atoms added)  = [0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0]
----------------------------------------------------
-]
-    POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-    NEW SELECT FUNCTION: uncorr_total: [-1, -1, -1, -1, -1]
-    NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_abs_atcharge: [1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False]
-    NEW SELECT FUNCTION: coincide: [False, True, False, False, False]
-    NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4]
-    NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4]
-    NEW SELECT FUNCTION: tmplist: [1], including:
-    NEW SELECT FUNCTION: Corr_charge=-1
-    NEW SELECT FUNCTION: Smiles=[H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-    NEW SELECT FUNCTION: found corr_charges=[-1]
-    NEW SELECT FUNCTION: doing tgt_charge=-1
-    NEW SELECT FUNCTION: charge_state added
-    NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist
-LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['N']
-LIGAND.SPLIT_LIGAND: conn_coord=[[12.0093553, 2.1183919, 2.8990599]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.71]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26]
-LIGAND.SPLIT_LIGAND: conn_idx=[2]
-LIGAND.SPLIT_LIGAND: conn_labels=['N']
-LIGAND.SPLIT_LIGAND: conn_coord=[[9.4012013, 4.5046029, 2.352600599999999]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.71]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-BALANCE: iterlist [[0], [-1], [2, 3]]
-BALANCE: unique_indices [0, 1, 0, 1, 2, 0, 1, 0, 1, 2]
-BALANCE: tmpdistr [(0, -1, 2), (0, -1, 3)]
-BALANCE: alldistr added: [0, -1, 0, -1, 2, 0, -1, 0, -1, 2]
-d=[0, -1, 0, -1, 2, 0, -1, 0, -1, 2]
-BALANCE: alldistr added: [0, -1, 0, -1, 3, 0, -1, 0, -1, 3]
-d=[0, -1, 0, -1, 2, 0, -1, 0, -1, 2]
-d=[0, -1, 0, -1, 3, 0, -1, 0, -1, 3]
 
 FINAL Charge Distribution: [[0, -1, 0, -1, 2, 0, -1, 0, -1, 2]]
 
 #########################################
 Assigning Charges and Preparing Molecules
 #########################################
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 21
- Formula                      = H12-C7-N2
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
- Number of Groups             = 1
----------------------------------------------------
- [0, 2, 5, 7] 0
-Target charge 0 of H12-C7-N2 exists in [0].
-H12-C7-N2
-        GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label N
-protonation_states=[------------- Cell2mol Protonation ----------------
- Status                          = True
- Labels                          = ['N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
- Type                            = Local
- Atoms added in positions        = [0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0]
- Atoms blocked (no atoms added)  = [1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0]
----------------------------------------------------
-]
-    POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[H]c1nc([H])n(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c1[H]'
-    POSCHARGE: charge 0 with smiles [H]c1nc([H])n(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c1[H]
-smiles='[H][C+]1[N-][C-]([H])N(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C-]1[H]'
-    POSCHARGE: charge 0 with smiles [H][C+]1[N-][C-]([H])N(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C-]1[H]
-smiles='[H][c+]1[n-][c+]([H])n(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[c-]1[H]'
-    POSCHARGE: charge 0 with smiles [H][c+]1[n-][c+]([H])n(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[c-]1[H]
-smiles='[H]C1=C([H])N(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C-]([H])[N-]1'
-    POSCHARGE: charge 0 with smiles [H]C1=C([H])N(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C-]([H])[N-]1
-smiles='[H]C1=[N+]=C([H])[N+](C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=C1[H]'
-    POSCHARGE: charge 0 with smiles [H]C1=[N+]=C([H])[N+](C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=C1[H]
-    NEW SELECT FUNCTION: uncorr_total: [0, -2, 0, -2, 2]
-    NEW SELECT FUNCTION: uncorr_abs_total: [0, 2, 0, 2, 2]
-    NEW SELECT FUNCTION: uncorr_abs_atcharge: [0, 4, 4, 2, 2]
-    NEW SELECT FUNCTION: uncorr_zwitt: [False, True, True, False, False]
-    NEW SELECT FUNCTION: coincide: [True, False, False, True, True]
-    NEW SELECT FUNCTION: listofmintot: [0, 2]
-    NEW SELECT FUNCTION: listofminabs: [0]
-    NEW SELECT FUNCTION: tmplist: [0], including:
-    NEW SELECT FUNCTION: Corr_charge=0
-    NEW SELECT FUNCTION: Smiles=[H]c1nc([H])n(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c1[H]
-    NEW SELECT FUNCTION: found corr_charges=[0]
-    NEW SELECT FUNCTION: doing tgt_charge=0
-    NEW SELECT FUNCTION: charge_state added
-    NEW SELECT FUNCTION: Case 1, only one entry for 0 in tmplist
-Target charge 0 of H12-C7-N2 exists in [0].
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 27
- Formula                      = H18-C6-N-Si2
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
- Number of Groups             = 1
----------------------------------------------------
- [1, 3, 6, 8] -1
-Target charge -1 of H18-C6-N-Si2 exists in [-1].
-H18-C6-N-Si2
-        GET_PROTONATION_STATES: evaluating non-haptic group with index 2 and label N
-protonation_states=[------------- Cell2mol Protonation ----------------
- Status                          = True
- Labels                          = ['Si', 'Si', 'N', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
- Type                            = Local
- Atoms added in positions        = [0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0]
- Atoms blocked (no atoms added)  = [0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0]
----------------------------------------------------
-]
-    POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-    NEW SELECT FUNCTION: uncorr_total: [-1, -1, -1, -1, -1]
-    NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_abs_atcharge: [1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False]
-    NEW SELECT FUNCTION: coincide: [False, True, False, False, False]
-    NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4]
-    NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4]
-    NEW SELECT FUNCTION: tmplist: [1], including:
-    NEW SELECT FUNCTION: Corr_charge=-1
-    NEW SELECT FUNCTION: Smiles=[H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-    NEW SELECT FUNCTION: found corr_charges=[-1]
-    NEW SELECT FUNCTION: doing tgt_charge=-1
-    NEW SELECT FUNCTION: charge_state added
-    NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist
-Target charge -1 of H18-C6-N-Si2 exists in [-1].
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 21
- Formula                      = H12-C7-N2
- Has Adjacency Matrix         = YES
- Total Charge                 = 0
- Smiles                       = [H]c1nc([H])n(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c1[H]
- Origin                       = split_complex
- Number of Groups             = 1
----------------------------------------------------
- [0, 2, 5, 7] 0
-Target charge 0 of H12-C7-N2 exists in [0].
-H12-C7-N2
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 21
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([12.0093553,  2.1183919,  2.8990599]) and tgt.coord=[10.6630286, 3.620332, 3.6411202]
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-        GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label N
-protonation_states=[------------- Cell2mol Protonation ----------------
- Status                          = True
- Labels                          = ['N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
- Type                            = Local
- Atoms added in positions        = [0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0]
- Atoms blocked (no atoms added)  = [1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0]
----------------------------------------------------
-]
-    POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[H]c1nc([H])n(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c1[H]'
-    POSCHARGE: charge 0 with smiles [H]c1nc([H])n(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c1[H]
-smiles='[H][C+]1[N-][C-]([H])N(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C-]1[H]'
-    POSCHARGE: charge 0 with smiles [H][C+]1[N-][C-]([H])N(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C-]1[H]
-smiles='[H][c+]1[n-][c+]([H])n(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[c-]1[H]'
-    POSCHARGE: charge 0 with smiles [H][c+]1[n-][c+]([H])n(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[c-]1[H]
-smiles='[H]C1=C([H])N(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C-]([H])[N-]1'
-    POSCHARGE: charge 0 with smiles [H]C1=C([H])N(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C-]([H])[N-]1
-smiles='[H]C1=[N+]=C([H])[N+](C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=C1[H]'
-    POSCHARGE: charge 0 with smiles [H]C1=[N+]=C([H])[N+](C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=C1[H]
-    NEW SELECT FUNCTION: uncorr_total: [0, -2, 0, -2, 2]
-    NEW SELECT FUNCTION: uncorr_abs_total: [0, 2, 0, 2, 2]
-    NEW SELECT FUNCTION: uncorr_abs_atcharge: [0, 4, 4, 2, 2]
-    NEW SELECT FUNCTION: uncorr_zwitt: [False, True, True, False, False]
-    NEW SELECT FUNCTION: coincide: [True, False, False, True, True]
-    NEW SELECT FUNCTION: listofmintot: [0, 2]
-    NEW SELECT FUNCTION: listofminabs: [0]
-    NEW SELECT FUNCTION: tmplist: [0], including:
-    NEW SELECT FUNCTION: Corr_charge=0
-    NEW SELECT FUNCTION: Smiles=[H]c1nc([H])n(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c1[H]
-    NEW SELECT FUNCTION: found corr_charges=[0]
-    NEW SELECT FUNCTION: doing tgt_charge=0
-    NEW SELECT FUNCTION: charge_state added
-    NEW SELECT FUNCTION: Case 1, only one entry for 0 in tmplist
-Target charge 0 of H12-C7-N2 exists in [0].
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 27
- Formula                      = H18-C6-N-Si2
- Has Adjacency Matrix         = YES
- Total Charge                 = -1
- Smiles                       = [H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
- Origin                       = split_complex
- Number of Groups             = 1
----------------------------------------------------
- [1, 3, 6, 8] -1
-Target charge -1 of H18-C6-N-Si2 exists in [-1].
-H18-C6-N-Si2
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 27
-ADD_ATOM: site= 2
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([9.4012013, 4.5046029, 2.3526006]) and tgt.coord=[10.6630286, 3.620332, 3.6411202]
-ADD_ATOM: Chosen Metal index None. H is added at site 2
-        GET_PROTONATION_STATES: evaluating non-haptic group with index 2 and label N
-protonation_states=[------------- Cell2mol Protonation ----------------
- Status                          = True
- Labels                          = ['Si', 'Si', 'N', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
- Type                            = Local
- Atoms added in positions        = [0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0]
- Atoms blocked (no atoms added)  = [0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0]
----------------------------------------------------
-]
-    POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-    NEW SELECT FUNCTION: uncorr_total: [-1, -1, -1, -1, -1]
-    NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_abs_atcharge: [1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False]
-    NEW SELECT FUNCTION: coincide: [False, True, False, False, False]
-    NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4]
-    NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4]
-    NEW SELECT FUNCTION: tmplist: [1], including:
-    NEW SELECT FUNCTION: Corr_charge=-1
-    NEW SELECT FUNCTION: Smiles=[H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-    NEW SELECT FUNCTION: found corr_charges=[-1]
-    NEW SELECT FUNCTION: doing tgt_charge=-1
-    NEW SELECT FUNCTION: charge_state added
-    NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist
-Target charge -1 of H18-C6-N-Si2 exists in [-1].
-------------- Cell2mol METAL Object --------------
- Version                      = 0.1
- Type                         = atom
- Sub-Type                     = metal
- Label                        = Fe
- Atomic Number                = 26
- Index in Molecule            = 0
- Metal Adjacency (mconnec)    = 4
- Regular Adjacencies (connec) = 4
- Coordination Sphere Formula  = N4
- Possible Charges             = [2, 3]
-----------------------------------------------------
- [4, 9] 2
-Target charge 2 of Fe exists in [2, 3].
-Fe
-Target charge 2 of Fe exists in [2, 3].
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 21
- Formula                      = H12-C7-N2
- Has Adjacency Matrix         = YES
- Total Charge                 = 0
- Smiles                       = [H]c1nc([H])n(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c1[H]
- Origin                       = split_complex
- Number of Groups             = 1
----------------------------------------------------
- [0, 2, 5, 7] 0
-Target charge 0 of H12-C7-N2 exists in [0].
-H12-C7-N2
-LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20]
-LIGAND.SPLIT_LIGAND: conn_idx=[1]
-LIGAND.SPLIT_LIGAND: conn_labels=['N']
-LIGAND.SPLIT_LIGAND: conn_coord=[[3.9377592, -2.1183919, 11.6654211]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.71]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 21
-ADD_ATOM: site= 1
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([ 3.9377592, -2.1183919, 11.6654211]) and tgt.coord=[5.2840859, -3.620332, 10.9233607]
-ADD_ATOM: Chosen Metal index None. H is added at site 1
-        GET_PROTONATION_STATES: evaluating non-haptic group with index 1 and label N
-protonation_states=[------------- Cell2mol Protonation ----------------
- Status                          = True
- Labels                          = ['N', 'N', 'C', 'H', 'C', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H']
- Type                            = Local
- Atoms added in positions        = [0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0]
- Atoms blocked (no atoms added)  = [0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0]
----------------------------------------------------
-]
-    POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[H]c1nc([H])n(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c1[H]'
-    POSCHARGE: charge 0 with smiles [H]c1nc([H])n(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c1[H]
-smiles='[H][C+]1[C-]([H])[N-][C-]([H])N1C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H][C+]1[C-]([H])[N-][C-]([H])N1C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H][c+]1[n-][c-]([H])[c+]([H])n1C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H][c+]1[n-][c-]([H])[c+]([H])n1C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H]C1=C([H])N(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C-]([H])[N-]1'
-    POSCHARGE: charge 0 with smiles [H]C1=C([H])N(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C-]([H])[N-]1
-smiles='[H]C1=[N+]=C([H])[N+](C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=C1[H]'
-    POSCHARGE: charge 0 with smiles [H]C1=[N+]=C([H])[N+](C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=C1[H]
-    NEW SELECT FUNCTION: uncorr_total: [0, -2, 0, -2, 2]
-    NEW SELECT FUNCTION: uncorr_abs_total: [0, 2, 0, 2, 2]
-    NEW SELECT FUNCTION: uncorr_abs_atcharge: [0, 4, 4, 2, 2]
-    NEW SELECT FUNCTION: uncorr_zwitt: [False, True, True, False, False]
-    NEW SELECT FUNCTION: coincide: [True, False, False, True, True]
-    NEW SELECT FUNCTION: listofmintot: [0, 2]
-    NEW SELECT FUNCTION: listofminabs: [0]
-    NEW SELECT FUNCTION: tmplist: [0], including:
-    NEW SELECT FUNCTION: Corr_charge=0
-    NEW SELECT FUNCTION: Smiles=[H]c1nc([H])n(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c1[H]
-    NEW SELECT FUNCTION: found corr_charges=[0]
-    NEW SELECT FUNCTION: doing tgt_charge=0
-    NEW SELECT FUNCTION: charge_state added
-    NEW SELECT FUNCTION: Case 1, only one entry for 0 in tmplist
-Target charge 0 of H12-C7-N2 exists in [0].
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 27
- Formula                      = H18-C6-N-Si2
- Has Adjacency Matrix         = YES
- Total Charge                 = -1
- Smiles                       = [H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
- Origin                       = split_complex
- Number of Groups             = 1
----------------------------------------------------
- [1, 3, 6, 8] -1
-Target charge -1 of H18-C6-N-Si2 exists in [-1].
-H18-C6-N-Si2
-LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26]
-LIGAND.SPLIT_LIGAND: conn_idx=[3]
-LIGAND.SPLIT_LIGAND: conn_labels=['N']
-LIGAND.SPLIT_LIGAND: conn_coord=[[6.545913200000001, -4.5046029, 12.2118804]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.71]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 27
-ADD_ATOM: site= 3
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([ 6.5459132, -4.5046029, 12.2118804]) and tgt.coord=[5.2840859, -3.620332, 10.9233607]
-ADD_ATOM: Chosen Metal index None. H is added at site 3
-        GET_PROTONATION_STATES: evaluating non-haptic group with index 3 and label N
-protonation_states=[------------- Cell2mol Protonation ----------------
- Status                          = True
- Labels                          = ['H', 'Si', 'Si', 'N', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
- Type                            = Local
- Atoms added in positions        = [0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0]
- Atoms blocked (no atoms added)  = [0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0]
----------------------------------------------------
-]
-    POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-    NEW SELECT FUNCTION: uncorr_total: [-1, -1, -1, -1, -1]
-    NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_abs_atcharge: [1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False]
-    NEW SELECT FUNCTION: coincide: [False, True, False, False, False]
-    NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4]
-    NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4]
-    NEW SELECT FUNCTION: tmplist: [1], including:
-    NEW SELECT FUNCTION: Corr_charge=-1
-    NEW SELECT FUNCTION: Smiles=[H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-    NEW SELECT FUNCTION: found corr_charges=[-1]
-    NEW SELECT FUNCTION: doing tgt_charge=-1
-    NEW SELECT FUNCTION: charge_state added
-    NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist
-Target charge -1 of H18-C6-N-Si2 exists in [-1].
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 21
- Formula                      = H12-C7-N2
- Has Adjacency Matrix         = YES
- Total Charge                 = 0
- Smiles                       = [H]c1nc([H])n(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c1[H]
- Origin                       = split_complex
- Number of Groups             = 1
----------------------------------------------------
- [0, 2, 5, 7] 0
-Target charge 0 of H12-C7-N2 exists in [0].
-H12-C7-N2
-LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20]
-LIGAND.SPLIT_LIGAND: conn_idx=[2]
-LIGAND.SPLIT_LIGAND: conn_labels=['N']
-LIGAND.SPLIT_LIGAND: conn_coord=[[6.6304126, -2.1183919, 10.1813004]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.71]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 21
-ADD_ATOM: site= 2
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([ 6.6304126, -2.1183919, 10.1813004]) and tgt.coord=[5.2840859, -3.620332, 10.9233607]
-ADD_ATOM: Chosen Metal index None. H is added at site 2
-        GET_PROTONATION_STATES: evaluating non-haptic group with index 2 and label N
-protonation_states=[------------- Cell2mol Protonation ----------------
- Status                          = True
- Labels                          = ['H', 'N', 'N', 'C', 'H', 'C', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H']
- Type                            = Local
- Atoms added in positions        = [0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0]
- Atoms blocked (no atoms added)  = [0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0]
----------------------------------------------------
-]
-    POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[H]c1nc([H])n(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c1[H]'
-    POSCHARGE: charge 0 with smiles [H]c1nc([H])n(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c1[H]
-smiles='[H][C+]1[C-]([H])[N-][C-]([H])N1C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H][C+]1[C-]([H])[N-][C-]([H])N1C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H][c+]1[n-][c-]([H])[c+]([H])n1C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H][c+]1[n-][c-]([H])[c+]([H])n1C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H]C1=C([H])N(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C-]([H])[N-]1'
-    POSCHARGE: charge 0 with smiles [H]C1=C([H])N(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C-]([H])[N-]1
-smiles='[H]C1=[N+]=C([H])[N+](C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=C1[H]'
-    POSCHARGE: charge 0 with smiles [H]C1=[N+]=C([H])[N+](C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=C1[H]
-    NEW SELECT FUNCTION: uncorr_total: [0, -2, 0, -2, 2]
-    NEW SELECT FUNCTION: uncorr_abs_total: [0, 2, 0, 2, 2]
-    NEW SELECT FUNCTION: uncorr_abs_atcharge: [0, 4, 4, 2, 2]
-    NEW SELECT FUNCTION: uncorr_zwitt: [False, True, True, False, False]
-    NEW SELECT FUNCTION: coincide: [True, False, False, True, True]
-    NEW SELECT FUNCTION: listofmintot: [0, 2]
-    NEW SELECT FUNCTION: listofminabs: [0]
-    NEW SELECT FUNCTION: tmplist: [0], including:
-    NEW SELECT FUNCTION: Corr_charge=0
-    NEW SELECT FUNCTION: Smiles=[H]c1nc([H])n(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c1[H]
-    NEW SELECT FUNCTION: found corr_charges=[0]
-    NEW SELECT FUNCTION: doing tgt_charge=0
-    NEW SELECT FUNCTION: charge_state added
-    NEW SELECT FUNCTION: Case 1, only one entry for 0 in tmplist
-Target charge 0 of H12-C7-N2 exists in [0].
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 27
- Formula                      = H18-C6-N-Si2
- Has Adjacency Matrix         = YES
- Total Charge                 = -1
- Smiles                       = [H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
- Origin                       = split_complex
- Number of Groups             = 1
----------------------------------------------------
- [1, 3, 6, 8] -1
-Target charge -1 of H18-C6-N-Si2 exists in [-1].
-H18-C6-N-Si2
-LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26]
-LIGAND.SPLIT_LIGAND: conn_idx=[2]
-LIGAND.SPLIT_LIGAND: conn_labels=['N']
-LIGAND.SPLIT_LIGAND: conn_coord=[[4.022258600000001, -4.5046029, 9.6348411]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.71]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 27
-ADD_ATOM: site= 2
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([ 4.0222586, -4.5046029,  9.6348411]) and tgt.coord=[5.2840859, -3.620332, 10.9233607]
-ADD_ATOM: Chosen Metal index None. H is added at site 2
-        GET_PROTONATION_STATES: evaluating non-haptic group with index 2 and label N
-protonation_states=[------------- Cell2mol Protonation ----------------
- Status                          = True
- Labels                          = ['Si', 'Si', 'N', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'H']
- Type                            = Local
- Atoms added in positions        = [0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0]
- Atoms blocked (no atoms added)  = [0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0]
----------------------------------------------------
-]
-    POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-    NEW SELECT FUNCTION: uncorr_total: [-1, -1, -1, -1, -1]
-    NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_abs_atcharge: [1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False]
-    NEW SELECT FUNCTION: coincide: [False, True, False, False, False]
-    NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4]
-    NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4]
-    NEW SELECT FUNCTION: tmplist: [1], including:
-    NEW SELECT FUNCTION: Corr_charge=-1
-    NEW SELECT FUNCTION: Smiles=[H]C([H])([H])[Si]([N-][Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-    NEW SELECT FUNCTION: found corr_charges=[-1]
-    NEW SELECT FUNCTION: doing tgt_charge=-1
-    NEW SELECT FUNCTION: charge_state added
-    NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist
-Target charge -1 of H18-C6-N-Si2 exists in [-1].
-------------- Cell2mol METAL Object --------------
- Version                      = 0.1
- Type                         = atom
- Sub-Type                     = metal
- Label                        = Fe
- Atomic Number                = 26
- Index in Molecule            = 0
- Metal Adjacency (mconnec)    = 4
- Regular Adjacencies (connec) = 4
- Atom Charge                  = 2.0
- Coordination Sphere Formula  = N4
- Possible Charges             = [2, 3]
-----------------------------------------------------
- [4, 9] 2
-Target charge 2 of Fe exists in [2, 3].
-Fe
-Target charge 2 of Fe exists in [2, 3].
 CELL.CREATE_BONDS: Creating Bonds for molecule H60-C26-N6-Si4-Fe
-<rdkit.Chem.rdchem.Mol object at 0x1ba7978e0>
-CREATE BONDS: Number of atoms in ligand object and RDKit MOL are equal: 21 21
-idx=0 N Number of bonds : 2
-N N : 0 , C C : 2 , 1.5
-BOND CREATED 0 0 2 1.5 N C
-N N : 0 , C C : 4 , 1.5
-BOND CREATED 0 0 4 1.5 N C
-BONDS [('N', 'C', 1.5, 1.327), ('N', 'C', 1.5, 1.375)]
-idx=1 N Number of bonds : 3
-N N : 1 , C C : 2 , 1.5
-BOND CREATED 1 1 2 1.5 N C
-N N : 1 , C C : 6 , 1.5
-BOND CREATED 1 1 6 1.5 N C
-N N : 1 , C C : 8 , 1.0
-BOND CREATED 1 1 8 1.0 N C
-BONDS [('N', 'C', 1.5, 1.34), ('N', 'C', 1.5, 1.378), ('N', 'C', 1.0, 1.491)]
-idx=2 C Number of bonds : 3
-N N : 0 , C C : 2 , 1.5
-BOND CREATED 2 2 0 1.5 C N
-N N : 1 , C C : 2 , 1.5
-BOND CREATED 2 2 1 1.5 C N
-C C : 2 , H H : 3 , 1.0
-BOND CREATED 2 2 3 1.0 C H
-BONDS [('C', 'N', 1.5, 1.327), ('C', 'N', 1.5, 1.34), ('C', 'H', 1.0, 0.93)]
-idx=3 H Number of bonds : 1
-C C : 2 , H H : 3 , 1.0
-BOND CREATED 3 3 2 1.0 H C
-BONDS [('H', 'C', 1.0, 0.93)]
-idx=4 C Number of bonds : 3
-N N : 0 , C C : 4 , 1.5
-BOND CREATED 4 4 0 1.5 C N
-C C : 4 , H H : 5 , 1.0
-BOND CREATED 4 4 5 1.0 C H
-C C : 4 , C C : 6 , 1.5
-BOND CREATED 4 4 6 1.5 C C
-BONDS [('C', 'N', 1.5, 1.375), ('C', 'H', 1.0, 0.93), ('C', 'C', 1.5, 1.352)]
-idx=5 H Number of bonds : 1
-C C : 4 , H H : 5 , 1.0
-BOND CREATED 5 5 4 1.0 H C
-BONDS [('H', 'C', 1.0, 0.93)]
-idx=6 C Number of bonds : 3
-N N : 1 , C C : 6 , 1.5
-BOND CREATED 6 6 1 1.5 C N
-C C : 4 , C C : 6 , 1.5
-BOND CREATED 6 6 4 1.5 C C
-C C : 6 , H H : 7 , 1.0
-BOND CREATED 6 6 7 1.0 C H
-BONDS [('C', 'N', 1.5, 1.378), ('C', 'C', 1.5, 1.352), ('C', 'H', 1.0, 0.93)]
-idx=7 H Number of bonds : 1
-C C : 6 , H H : 7 , 1.0
-BOND CREATED 7 7 6 1.0 H C
-BONDS [('H', 'C', 1.0, 0.93)]
-idx=8 C Number of bonds : 4
-N N : 1 , C C : 8 , 1.0
-BOND CREATED 8 8 1 1.0 C N
-C C : 8 , C C : 9 , 1.0
-BOND CREATED 8 8 9 1.0 C C
-C C : 8 , C C : 13 , 1.0
-BOND CREATED 8 8 13 1.0 C C
-C C : 8 , C C : 17 , 1.0
-BOND CREATED 8 8 17 1.0 C C
-BONDS [('C', 'N', 1.0, 1.491), ('C', 'C', 1.0, 1.521), ('C', 'C', 1.0, 1.518), ('C', 'C', 1.0, 1.521)]
-idx=9 C Number of bonds : 4
-C C : 8 , C C : 9 , 1.0
-BOND CREATED 9 9 8 1.0 C C
-C C : 9 , H H : 10 , 1.0
-BOND CREATED 9 9 10 1.0 C H
-C C : 9 , H H : 11 , 1.0
-BOND CREATED 9 9 11 1.0 C H
-C C : 9 , H H : 12 , 1.0
-BOND CREATED 9 9 12 1.0 C H
-BONDS [('C', 'C', 1.0, 1.521), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.959), ('C', 'H', 1.0, 0.959)]
-idx=10 H Number of bonds : 1
-C C : 9 , H H : 10 , 1.0
-BOND CREATED 10 10 9 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=11 H Number of bonds : 1
-C C : 9 , H H : 11 , 1.0
-BOND CREATED 11 11 9 1.0 H C
-BONDS [('H', 'C', 1.0, 0.959)]
-idx=12 H Number of bonds : 1
-C C : 9 , H H : 12 , 1.0
-BOND CREATED 12 12 9 1.0 H C
-BONDS [('H', 'C', 1.0, 0.959)]
-idx=13 C Number of bonds : 4
-C C : 8 , C C : 13 , 1.0
-BOND CREATED 13 13 8 1.0 C C
-C C : 13 , H H : 14 , 1.0
-BOND CREATED 13 13 14 1.0 C H
-C C : 13 , H H : 15 , 1.0
-BOND CREATED 13 13 15 1.0 C H
-C C : 13 , H H : 16 , 1.0
-BOND CREATED 13 13 16 1.0 C H
-BONDS [('C', 'C', 1.0, 1.518), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.961)]
-idx=14 H Number of bonds : 1
-C C : 13 , H H : 14 , 1.0
-BOND CREATED 14 14 13 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=15 H Number of bonds : 1
-C C : 13 , H H : 15 , 1.0
-BOND CREATED 15 15 13 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=16 H Number of bonds : 1
-C C : 13 , H H : 16 , 1.0
-BOND CREATED 16 16 13 1.0 H C
-BONDS [('H', 'C', 1.0, 0.961)]
-idx=17 C Number of bonds : 4
-C C : 8 , C C : 17 , 1.0
-BOND CREATED 17 17 8 1.0 C C
-C C : 17 , H H : 18 , 1.0
-BOND CREATED 17 17 18 1.0 C H
-C C : 17 , H H : 19 , 1.0
-BOND CREATED 17 17 19 1.0 C H
-C C : 17 , H H : 20 , 1.0
-BOND CREATED 17 17 20 1.0 C H
-BONDS [('C', 'C', 1.0, 1.521), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96)]
-idx=18 H Number of bonds : 1
-C C : 17 , H H : 18 , 1.0
-BOND CREATED 18 18 17 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=19 H Number of bonds : 1
-C C : 17 , H H : 19 , 1.0
-BOND CREATED 19 19 17 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=20 H Number of bonds : 1
-C C : 17 , H H : 20 , 1.0
-BOND CREATED 20 20 17 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-<rdkit.Chem.rdchem.Mol object at 0x1ba796920>
-CREATE BONDS: Number of atoms in ligand object and RDKit MOL are equal: 27 27
-idx=0 Si Number of bonds : 4
-Si Si : 0 , N N : 2 , 1.0
-BOND CREATED 0 0 2 1.0 Si N
-Si Si : 0 , C C : 3 , 1.0
-BOND CREATED 0 0 3 1.0 Si C
-Si Si : 0 , C C : 7 , 1.0
-BOND CREATED 0 0 7 1.0 Si C
-Si Si : 0 , C C : 11 , 1.0
-BOND CREATED 0 0 11 1.0 Si C
-BONDS [('Si', 'N', 1.0, 1.708), ('Si', 'C', 1.0, 1.875), ('Si', 'C', 1.0, 1.895), ('Si', 'C', 1.0, 1.876)]
-idx=1 Si Number of bonds : 4
-Si Si : 1 , N N : 2 , 1.0
-BOND CREATED 1 1 2 1.0 Si N
-Si Si : 1 , C C : 15 , 1.0
-BOND CREATED 1 1 15 1.0 Si C
-Si Si : 1 , C C : 19 , 1.0
-BOND CREATED 1 1 19 1.0 Si C
-Si Si : 1 , C C : 23 , 1.0
-BOND CREATED 1 1 23 1.0 Si C
-BONDS [('Si', 'N', 1.0, 1.706), ('Si', 'C', 1.0, 1.882), ('Si', 'C', 1.0, 1.878), ('Si', 'C', 1.0, 1.887)]
-idx=2 N Number of bonds : 2
-Si Si : 0 , N N : 2 , 1.0
-BOND CREATED 2 2 0 1.0 N Si
-Si Si : 1 , N N : 2 , 1.0
-BOND CREATED 2 2 1 1.0 N Si
-BONDS [('N', 'Si', 1.0, 1.708), ('N', 'Si', 1.0, 1.706)]
-idx=3 C Number of bonds : 4
-Si Si : 0 , C C : 3 , 1.0
-BOND CREATED 3 3 0 1.0 C Si
-C C : 3 , H H : 4 , 1.0
-BOND CREATED 3 3 4 1.0 C H
-C C : 3 , H H : 5 , 1.0
-BOND CREATED 3 3 5 1.0 C H
-C C : 3 , H H : 6 , 1.0
-BOND CREATED 3 3 6 1.0 C H
-BONDS [('C', 'Si', 1.0, 1.875), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.961)]
-idx=4 H Number of bonds : 1
-C C : 3 , H H : 4 , 1.0
-BOND CREATED 4 4 3 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=5 H Number of bonds : 1
-C C : 3 , H H : 5 , 1.0
-BOND CREATED 5 5 3 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=6 H Number of bonds : 1
-C C : 3 , H H : 6 , 1.0
-BOND CREATED 6 6 3 1.0 H C
-BONDS [('H', 'C', 1.0, 0.961)]
-idx=7 C Number of bonds : 4
-Si Si : 0 , C C : 7 , 1.0
-BOND CREATED 7 7 0 1.0 C Si
-C C : 7 , H H : 8 , 1.0
-BOND CREATED 7 7 8 1.0 C H
-C C : 7 , H H : 9 , 1.0
-BOND CREATED 7 7 9 1.0 C H
-C C : 7 , H H : 10 , 1.0
-BOND CREATED 7 7 10 1.0 C H
-BONDS [('C', 'Si', 1.0, 1.895), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96)]
-idx=8 H Number of bonds : 1
-C C : 7 , H H : 8 , 1.0
-BOND CREATED 8 8 7 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=9 H Number of bonds : 1
-C C : 7 , H H : 9 , 1.0
-BOND CREATED 9 9 7 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=10 H Number of bonds : 1
-C C : 7 , H H : 10 , 1.0
-BOND CREATED 10 10 7 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=11 C Number of bonds : 4
-Si Si : 0 , C C : 11 , 1.0
-BOND CREATED 11 11 0 1.0 C Si
-C C : 11 , H H : 12 , 1.0
-BOND CREATED 11 11 12 1.0 C H
-C C : 11 , H H : 13 , 1.0
-BOND CREATED 11 11 13 1.0 C H
-C C : 11 , H H : 14 , 1.0
-BOND CREATED 11 11 14 1.0 C H
-BONDS [('C', 'Si', 1.0, 1.876), ('C', 'H', 1.0, 0.959), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96)]
-idx=12 H Number of bonds : 1
-C C : 11 , H H : 12 , 1.0
-BOND CREATED 12 12 11 1.0 H C
-BONDS [('H', 'C', 1.0, 0.959)]
-idx=13 H Number of bonds : 1
-C C : 11 , H H : 13 , 1.0
-BOND CREATED 13 13 11 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=14 H Number of bonds : 1
-C C : 11 , H H : 14 , 1.0
-BOND CREATED 14 14 11 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=15 C Number of bonds : 4
-Si Si : 1 , C C : 15 , 1.0
-BOND CREATED 15 15 1 1.0 C Si
-C C : 15 , H H : 16 , 1.0
-BOND CREATED 15 15 16 1.0 C H
-C C : 15 , H H : 17 , 1.0
-BOND CREATED 15 15 17 1.0 C H
-C C : 15 , H H : 18 , 1.0
-BOND CREATED 15 15 18 1.0 C H
-BONDS [('C', 'Si', 1.0, 1.882), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.961)]
-idx=16 H Number of bonds : 1
-C C : 15 , H H : 16 , 1.0
-BOND CREATED 16 16 15 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=17 H Number of bonds : 1
-C C : 15 , H H : 17 , 1.0
-BOND CREATED 17 17 15 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=18 H Number of bonds : 1
-C C : 15 , H H : 18 , 1.0
-BOND CREATED 18 18 15 1.0 H C
-BONDS [('H', 'C', 1.0, 0.961)]
-idx=19 C Number of bonds : 4
-Si Si : 1 , C C : 19 , 1.0
-BOND CREATED 19 19 1 1.0 C Si
-C C : 19 , H H : 20 , 1.0
-BOND CREATED 19 19 20 1.0 C H
-C C : 19 , H H : 21 , 1.0
-BOND CREATED 19 19 21 1.0 C H
-C C : 19 , H H : 22 , 1.0
-BOND CREATED 19 19 22 1.0 C H
-BONDS [('C', 'Si', 1.0, 1.878), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96)]
-idx=20 H Number of bonds : 1
-C C : 19 , H H : 20 , 1.0
-BOND CREATED 20 20 19 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=21 H Number of bonds : 1
-C C : 19 , H H : 21 , 1.0
-BOND CREATED 21 21 19 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=22 H Number of bonds : 1
-C C : 19 , H H : 22 , 1.0
-BOND CREATED 22 22 19 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=23 C Number of bonds : 4
-Si Si : 1 , C C : 23 , 1.0
-BOND CREATED 23 23 1 1.0 C Si
-C C : 23 , H H : 24 , 1.0
-BOND CREATED 23 23 24 1.0 C H
-C C : 23 , H H : 25 , 1.0
-BOND CREATED 23 23 25 1.0 C H
-C C : 23 , H H : 26 , 1.0
-BOND CREATED 23 23 26 1.0 C H
-BONDS [('C', 'Si', 1.0, 1.887), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.958)]
-idx=24 H Number of bonds : 1
-C C : 23 , H H : 24 , 1.0
-BOND CREATED 24 24 23 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=25 H Number of bonds : 1
-C C : 23 , H H : 25 , 1.0
-BOND CREATED 25 25 23 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=26 H Number of bonds : 1
-C C : 23 , H H : 26 , 1.0
-BOND CREATED 26 26 23 1.0 H C
-BONDS [('H', 'C', 1.0, 0.958)]
-<rdkit.Chem.rdchem.Mol object at 0x1ba797940>
-CREATE BONDS: Number of atoms in ligand object and RDKit MOL are equal: 21 21
-idx=0 N Number of bonds : 2
-N N : 0 , C C : 2 , 1.5
-BOND CREATED 0 0 2 1.5 N C
-N N : 0 , C C : 4 , 1.5
-BOND CREATED 0 0 4 1.5 N C
-BONDS [('N', 'C', 1.5, 1.327), ('N', 'C', 1.5, 1.375)]
-idx=1 N Number of bonds : 3
-N N : 1 , C C : 2 , 1.5
-BOND CREATED 1 1 2 1.5 N C
-N N : 1 , C C : 6 , 1.5
-BOND CREATED 1 1 6 1.5 N C
-N N : 1 , C C : 8 , 1.0
-BOND CREATED 1 1 8 1.0 N C
-BONDS [('N', 'C', 1.5, 1.34), ('N', 'C', 1.5, 1.378), ('N', 'C', 1.0, 1.491)]
-idx=2 C Number of bonds : 3
-N N : 0 , C C : 2 , 1.5
-BOND CREATED 2 2 0 1.5 C N
-N N : 1 , C C : 2 , 1.5
-BOND CREATED 2 2 1 1.5 C N
-C C : 2 , H H : 3 , 1.0
-BOND CREATED 2 2 3 1.0 C H
-BONDS [('C', 'N', 1.5, 1.327), ('C', 'N', 1.5, 1.34), ('C', 'H', 1.0, 0.93)]
-idx=3 H Number of bonds : 1
-C C : 2 , H H : 3 , 1.0
-BOND CREATED 3 3 2 1.0 H C
-BONDS [('H', 'C', 1.0, 0.93)]
-idx=4 C Number of bonds : 3
-N N : 0 , C C : 4 , 1.5
-BOND CREATED 4 4 0 1.5 C N
-C C : 4 , H H : 5 , 1.0
-BOND CREATED 4 4 5 1.0 C H
-C C : 4 , C C : 6 , 1.5
-BOND CREATED 4 4 6 1.5 C C
-BONDS [('C', 'N', 1.5, 1.375), ('C', 'H', 1.0, 0.93), ('C', 'C', 1.5, 1.352)]
-idx=5 H Number of bonds : 1
-C C : 4 , H H : 5 , 1.0
-BOND CREATED 5 5 4 1.0 H C
-BONDS [('H', 'C', 1.0, 0.93)]
-idx=6 C Number of bonds : 3
-N N : 1 , C C : 6 , 1.5
-BOND CREATED 6 6 1 1.5 C N
-C C : 4 , C C : 6 , 1.5
-BOND CREATED 6 6 4 1.5 C C
-C C : 6 , H H : 7 , 1.0
-BOND CREATED 6 6 7 1.0 C H
-BONDS [('C', 'N', 1.5, 1.378), ('C', 'C', 1.5, 1.352), ('C', 'H', 1.0, 0.93)]
-idx=7 H Number of bonds : 1
-C C : 6 , H H : 7 , 1.0
-BOND CREATED 7 7 6 1.0 H C
-BONDS [('H', 'C', 1.0, 0.93)]
-idx=8 C Number of bonds : 4
-N N : 1 , C C : 8 , 1.0
-BOND CREATED 8 8 1 1.0 C N
-C C : 8 , C C : 9 , 1.0
-BOND CREATED 8 8 9 1.0 C C
-C C : 8 , C C : 13 , 1.0
-BOND CREATED 8 8 13 1.0 C C
-C C : 8 , C C : 17 , 1.0
-BOND CREATED 8 8 17 1.0 C C
-BONDS [('C', 'N', 1.0, 1.491), ('C', 'C', 1.0, 1.521), ('C', 'C', 1.0, 1.518), ('C', 'C', 1.0, 1.521)]
-idx=9 C Number of bonds : 4
-C C : 8 , C C : 9 , 1.0
-BOND CREATED 9 9 8 1.0 C C
-C C : 9 , H H : 10 , 1.0
-BOND CREATED 9 9 10 1.0 C H
-C C : 9 , H H : 11 , 1.0
-BOND CREATED 9 9 11 1.0 C H
-C C : 9 , H H : 12 , 1.0
-BOND CREATED 9 9 12 1.0 C H
-BONDS [('C', 'C', 1.0, 1.521), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.959), ('C', 'H', 1.0, 0.959)]
-idx=10 H Number of bonds : 1
-C C : 9 , H H : 10 , 1.0
-BOND CREATED 10 10 9 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=11 H Number of bonds : 1
-C C : 9 , H H : 11 , 1.0
-BOND CREATED 11 11 9 1.0 H C
-BONDS [('H', 'C', 1.0, 0.959)]
-idx=12 H Number of bonds : 1
-C C : 9 , H H : 12 , 1.0
-BOND CREATED 12 12 9 1.0 H C
-BONDS [('H', 'C', 1.0, 0.959)]
-idx=13 C Number of bonds : 4
-C C : 8 , C C : 13 , 1.0
-BOND CREATED 13 13 8 1.0 C C
-C C : 13 , H H : 14 , 1.0
-BOND CREATED 13 13 14 1.0 C H
-C C : 13 , H H : 15 , 1.0
-BOND CREATED 13 13 15 1.0 C H
-C C : 13 , H H : 16 , 1.0
-BOND CREATED 13 13 16 1.0 C H
-BONDS [('C', 'C', 1.0, 1.518), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.961)]
-idx=14 H Number of bonds : 1
-C C : 13 , H H : 14 , 1.0
-BOND CREATED 14 14 13 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=15 H Number of bonds : 1
-C C : 13 , H H : 15 , 1.0
-BOND CREATED 15 15 13 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=16 H Number of bonds : 1
-C C : 13 , H H : 16 , 1.0
-BOND CREATED 16 16 13 1.0 H C
-BONDS [('H', 'C', 1.0, 0.961)]
-idx=17 C Number of bonds : 4
-C C : 8 , C C : 17 , 1.0
-BOND CREATED 17 17 8 1.0 C C
-C C : 17 , H H : 18 , 1.0
-BOND CREATED 17 17 18 1.0 C H
-C C : 17 , H H : 19 , 1.0
-BOND CREATED 17 17 19 1.0 C H
-C C : 17 , H H : 20 , 1.0
-BOND CREATED 17 17 20 1.0 C H
-BONDS [('C', 'C', 1.0, 1.521), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96)]
-idx=18 H Number of bonds : 1
-C C : 17 , H H : 18 , 1.0
-BOND CREATED 18 18 17 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=19 H Number of bonds : 1
-C C : 17 , H H : 19 , 1.0
-BOND CREATED 19 19 17 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=20 H Number of bonds : 1
-C C : 17 , H H : 20 , 1.0
-BOND CREATED 20 20 17 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-<rdkit.Chem.rdchem.Mol object at 0x1ba54af20>
-CREATE BONDS: Number of atoms in ligand object and RDKit MOL are equal: 27 27
-idx=0 Si Number of bonds : 4
-Si Si : 0 , N N : 2 , 1.0
-BOND CREATED 0 0 2 1.0 Si N
-Si Si : 0 , C C : 3 , 1.0
-BOND CREATED 0 0 3 1.0 Si C
-Si Si : 0 , C C : 7 , 1.0
-BOND CREATED 0 0 7 1.0 Si C
-Si Si : 0 , C C : 11 , 1.0
-BOND CREATED 0 0 11 1.0 Si C
-BONDS [('Si', 'N', 1.0, 1.708), ('Si', 'C', 1.0, 1.875), ('Si', 'C', 1.0, 1.895), ('Si', 'C', 1.0, 1.876)]
-idx=1 Si Number of bonds : 4
-Si Si : 1 , N N : 2 , 1.0
-BOND CREATED 1 1 2 1.0 Si N
-Si Si : 1 , C C : 15 , 1.0
-BOND CREATED 1 1 15 1.0 Si C
-Si Si : 1 , C C : 19 , 1.0
-BOND CREATED 1 1 19 1.0 Si C
-Si Si : 1 , C C : 23 , 1.0
-BOND CREATED 1 1 23 1.0 Si C
-BONDS [('Si', 'N', 1.0, 1.706), ('Si', 'C', 1.0, 1.882), ('Si', 'C', 1.0, 1.878), ('Si', 'C', 1.0, 1.887)]
-idx=2 N Number of bonds : 2
-Si Si : 0 , N N : 2 , 1.0
-BOND CREATED 2 2 0 1.0 N Si
-Si Si : 1 , N N : 2 , 1.0
-BOND CREATED 2 2 1 1.0 N Si
-BONDS [('N', 'Si', 1.0, 1.708), ('N', 'Si', 1.0, 1.706)]
-idx=3 C Number of bonds : 4
-Si Si : 0 , C C : 3 , 1.0
-BOND CREATED 3 3 0 1.0 C Si
-C C : 3 , H H : 4 , 1.0
-BOND CREATED 3 3 4 1.0 C H
-C C : 3 , H H : 5 , 1.0
-BOND CREATED 3 3 5 1.0 C H
-C C : 3 , H H : 6 , 1.0
-BOND CREATED 3 3 6 1.0 C H
-BONDS [('C', 'Si', 1.0, 1.875), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.961)]
-idx=4 H Number of bonds : 1
-C C : 3 , H H : 4 , 1.0
-BOND CREATED 4 4 3 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=5 H Number of bonds : 1
-C C : 3 , H H : 5 , 1.0
-BOND CREATED 5 5 3 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=6 H Number of bonds : 1
-C C : 3 , H H : 6 , 1.0
-BOND CREATED 6 6 3 1.0 H C
-BONDS [('H', 'C', 1.0, 0.961)]
-idx=7 C Number of bonds : 4
-Si Si : 0 , C C : 7 , 1.0
-BOND CREATED 7 7 0 1.0 C Si
-C C : 7 , H H : 8 , 1.0
-BOND CREATED 7 7 8 1.0 C H
-C C : 7 , H H : 9 , 1.0
-BOND CREATED 7 7 9 1.0 C H
-C C : 7 , H H : 10 , 1.0
-BOND CREATED 7 7 10 1.0 C H
-BONDS [('C', 'Si', 1.0, 1.895), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96)]
-idx=8 H Number of bonds : 1
-C C : 7 , H H : 8 , 1.0
-BOND CREATED 8 8 7 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=9 H Number of bonds : 1
-C C : 7 , H H : 9 , 1.0
-BOND CREATED 9 9 7 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=10 H Number of bonds : 1
-C C : 7 , H H : 10 , 1.0
-BOND CREATED 10 10 7 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=11 C Number of bonds : 4
-Si Si : 0 , C C : 11 , 1.0
-BOND CREATED 11 11 0 1.0 C Si
-C C : 11 , H H : 12 , 1.0
-BOND CREATED 11 11 12 1.0 C H
-C C : 11 , H H : 13 , 1.0
-BOND CREATED 11 11 13 1.0 C H
-C C : 11 , H H : 14 , 1.0
-BOND CREATED 11 11 14 1.0 C H
-BONDS [('C', 'Si', 1.0, 1.876), ('C', 'H', 1.0, 0.959), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96)]
-idx=12 H Number of bonds : 1
-C C : 11 , H H : 12 , 1.0
-BOND CREATED 12 12 11 1.0 H C
-BONDS [('H', 'C', 1.0, 0.959)]
-idx=13 H Number of bonds : 1
-C C : 11 , H H : 13 , 1.0
-BOND CREATED 13 13 11 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=14 H Number of bonds : 1
-C C : 11 , H H : 14 , 1.0
-BOND CREATED 14 14 11 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=15 C Number of bonds : 4
-Si Si : 1 , C C : 15 , 1.0
-BOND CREATED 15 15 1 1.0 C Si
-C C : 15 , H H : 16 , 1.0
-BOND CREATED 15 15 16 1.0 C H
-C C : 15 , H H : 17 , 1.0
-BOND CREATED 15 15 17 1.0 C H
-C C : 15 , H H : 18 , 1.0
-BOND CREATED 15 15 18 1.0 C H
-BONDS [('C', 'Si', 1.0, 1.882), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.961)]
-idx=16 H Number of bonds : 1
-C C : 15 , H H : 16 , 1.0
-BOND CREATED 16 16 15 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=17 H Number of bonds : 1
-C C : 15 , H H : 17 , 1.0
-BOND CREATED 17 17 15 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=18 H Number of bonds : 1
-C C : 15 , H H : 18 , 1.0
-BOND CREATED 18 18 15 1.0 H C
-BONDS [('H', 'C', 1.0, 0.961)]
-idx=19 C Number of bonds : 4
-Si Si : 1 , C C : 19 , 1.0
-BOND CREATED 19 19 1 1.0 C Si
-C C : 19 , H H : 20 , 1.0
-BOND CREATED 19 19 20 1.0 C H
-C C : 19 , H H : 21 , 1.0
-BOND CREATED 19 19 21 1.0 C H
-C C : 19 , H H : 22 , 1.0
-BOND CREATED 19 19 22 1.0 C H
-BONDS [('C', 'Si', 1.0, 1.878), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96)]
-idx=20 H Number of bonds : 1
-C C : 19 , H H : 20 , 1.0
-BOND CREATED 20 20 19 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=21 H Number of bonds : 1
-C C : 19 , H H : 21 , 1.0
-BOND CREATED 21 21 19 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=22 H Number of bonds : 1
-C C : 19 , H H : 22 , 1.0
-BOND CREATED 22 22 19 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=23 C Number of bonds : 4
-Si Si : 1 , C C : 23 , 1.0
-BOND CREATED 23 23 1 1.0 C Si
-C C : 23 , H H : 24 , 1.0
-BOND CREATED 23 23 24 1.0 C H
-C C : 23 , H H : 25 , 1.0
-BOND CREATED 23 23 25 1.0 C H
-C C : 23 , H H : 26 , 1.0
-BOND CREATED 23 23 26 1.0 C H
-BONDS [('C', 'Si', 1.0, 1.887), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.958)]
-idx=24 H Number of bonds : 1
-C C : 23 , H H : 24 , 1.0
-BOND CREATED 24 24 23 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=25 H Number of bonds : 1
-C C : 23 , H H : 25 , 1.0
-BOND CREATED 25 25 23 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=26 H Number of bonds : 1
-C C : 23 , H H : 26 , 1.0
-BOND CREATED 26 26 23 1.0 H C
-BONDS [('H', 'C', 1.0, 0.958)]
-0 N
-N C 1.5
-0 2
-N C 1.5
-0 4
-N Fe 0.5
-1 N
-N C 1.5
-1 2
-N C 1.5
-1 6
-N C 1.0
-1 8
-2 C
-C N 1.5
-2 0
-C N 1.5
-2 1
-C H 1.0
-2 3
-3 H
-H C 1.0
-3 2
-4 C
-C N 1.5
-4 0
-C H 1.0
-4 5
-C C 1.5
-4 6
-5 H
-H C 1.0
-5 4
-6 C
-C N 1.5
-6 1
-C C 1.5
-6 4
-C H 1.0
-6 7
-7 H
-H C 1.0
-7 6
-8 C
-C N 1.0
-8 1
-C C 1.0
-8 9
-C C 1.0
-8 13
-C C 1.0
-8 17
-9 C
-C C 1.0
-9 8
-C H 1.0
-9 10
-C H 1.0
-9 11
-C H 1.0
-9 12
-10 H
-H C 1.0
-10 9
-11 H
-H C 1.0
-11 9
-12 H
-H C 1.0
-12 9
-13 C
-C C 1.0
-13 8
-C H 1.0
-13 14
-C H 1.0
-13 15
-C H 1.0
-13 16
-14 H
-H C 1.0
-14 13
-15 H
-H C 1.0
-15 13
-16 H
-H C 1.0
-16 13
-17 C
-C C 1.0
-17 8
-C H 1.0
-17 18
-C H 1.0
-17 19
-C H 1.0
-17 20
-18 H
-H C 1.0
-18 17
-19 H
-H C 1.0
-19 17
-20 H
-H C 1.0
-20 17
-<rdkit.Chem.rdchem.Mol object at 0x1ba54ae60>
-0 Si
-Si N 1.0
-0 2
-Si C 1.0
-0 3
-Si C 1.0
-0 7
-Si C 1.0
-0 11
-1 Si
-Si N 1.0
-1 2
-Si C 1.0
-1 15
-Si C 1.0
-1 19
-Si C 1.0
-1 23
-2 N
-N Si 1.0
-2 0
-N Si 1.0
-2 1
-N Fe 0.5
-3 C
-C Si 1.0
-3 0
-C H 1.0
-3 4
-C H 1.0
-3 5
-C H 1.0
-3 6
-4 H
-H C 1.0
-4 3
-5 H
-H C 1.0
-5 3
-6 H
-H C 1.0
-6 3
-7 C
-C Si 1.0
-7 0
-C H 1.0
-7 8
-C H 1.0
-7 9
-C H 1.0
-7 10
-8 H
-H C 1.0
-8 7
-9 H
-H C 1.0
-9 7
-10 H
-H C 1.0
-10 7
-11 C
-C Si 1.0
-11 0
-C H 1.0
-11 12
-C H 1.0
-11 13
-C H 1.0
-11 14
-12 H
-H C 1.0
-12 11
-13 H
-H C 1.0
-13 11
-14 H
-H C 1.0
-14 11
-15 C
-C Si 1.0
-15 1
-C H 1.0
-15 16
-C H 1.0
-15 17
-C H 1.0
-15 18
-16 H
-H C 1.0
-16 15
-17 H
-H C 1.0
-17 15
-18 H
-H C 1.0
-18 15
-19 C
-C Si 1.0
-19 1
-C H 1.0
-19 20
-C H 1.0
-19 21
-C H 1.0
-19 22
-20 H
-H C 1.0
-20 19
-21 H
-H C 1.0
-21 19
-22 H
-H C 1.0
-22 19
-23 C
-C Si 1.0
-23 1
-C H 1.0
-23 24
-C H 1.0
-23 25
-C H 1.0
-23 26
-24 H
-H C 1.0
-24 23
-25 H
-H C 1.0
-25 23
-26 H
-H C 1.0
-26 23
-<rdkit.Chem.rdchem.Mol object at 0x1ba548c40>
-0 N
-N C 1.5
-0 2
-N C 1.5
-0 4
-N Fe 0.5
-1 N
-N C 1.5
-1 2
-N C 1.5
-1 6
-N C 1.0
-1 8
-2 C
-C N 1.5
-2 0
-C N 1.5
-2 1
-C H 1.0
-2 3
-3 H
-H C 1.0
-3 2
-4 C
-C N 1.5
-4 0
-C H 1.0
-4 5
-C C 1.5
-4 6
-5 H
-H C 1.0
-5 4
-6 C
-C N 1.5
-6 1
-C C 1.5
-6 4
-C H 1.0
-6 7
-7 H
-H C 1.0
-7 6
-8 C
-C N 1.0
-8 1
-C C 1.0
-8 9
-C C 1.0
-8 13
-C C 1.0
-8 17
-9 C
-C C 1.0
-9 8
-C H 1.0
-9 10
-C H 1.0
-9 11
-C H 1.0
-9 12
-10 H
-H C 1.0
-10 9
-11 H
-H C 1.0
-11 9
-12 H
-H C 1.0
-12 9
-13 C
-C C 1.0
-13 8
-C H 1.0
-13 14
-C H 1.0
-13 15
-C H 1.0
-13 16
-14 H
-H C 1.0
-14 13
-15 H
-H C 1.0
-15 13
-16 H
-H C 1.0
-16 13
-17 C
-C C 1.0
-17 8
-C H 1.0
-17 18
-C H 1.0
-17 19
-C H 1.0
-17 20
-18 H
-H C 1.0
-18 17
-19 H
-H C 1.0
-19 17
-20 H
-H C 1.0
-20 17
-<rdkit.Chem.rdchem.Mol object at 0x1ba548940>
-0 Si
-Si N 1.0
-0 2
-Si C 1.0
-0 3
-Si C 1.0
-0 7
-Si C 1.0
-0 11
-1 Si
-Si N 1.0
-1 2
-Si C 1.0
-1 15
-Si C 1.0
-1 19
-Si C 1.0
-1 23
-2 N
-N Si 1.0
-2 0
-N Si 1.0
-2 1
-N Fe 0.5
-3 C
-C Si 1.0
-3 0
-C H 1.0
-3 4
-C H 1.0
-3 5
-C H 1.0
-3 6
-4 H
-H C 1.0
-4 3
-5 H
-H C 1.0
-5 3
-6 H
-H C 1.0
-6 3
-7 C
-C Si 1.0
-7 0
-C H 1.0
-7 8
-C H 1.0
-7 9
-C H 1.0
-7 10
-8 H
-H C 1.0
-8 7
-9 H
-H C 1.0
-9 7
-10 H
-H C 1.0
-10 7
-11 C
-C Si 1.0
-11 0
-C H 1.0
-11 12
-C H 1.0
-11 13
-C H 1.0
-11 14
-12 H
-H C 1.0
-12 11
-13 H
-H C 1.0
-13 11
-14 H
-H C 1.0
-14 11
-15 C
-C Si 1.0
-15 1
-C H 1.0
-15 16
-C H 1.0
-15 17
-C H 1.0
-15 18
-16 H
-H C 1.0
-16 15
-17 H
-H C 1.0
-17 15
-18 H
-H C 1.0
-18 15
-19 C
-C Si 1.0
-19 1
-C H 1.0
-19 20
-C H 1.0
-19 21
-C H 1.0
-19 22
-20 H
-H C 1.0
-20 19
-21 H
-H C 1.0
-21 19
-22 H
-H C 1.0
-22 19
-23 C
-C Si 1.0
-23 1
-C H 1.0
-23 24
-C H 1.0
-23 25
-C H 1.0
-23 26
-24 H
-H C 1.0
-24 23
-25 H
-H C 1.0
-25 23
-26 H
-H C 1.0
-26 23
-<rdkit.Chem.rdchem.Mol object at 0x1ba54ac80>
+CREATE_bonds_specie: specie.formula='H12-C7-N2', specie.subtype='ligand'
+CREATE_bonds_specie: specie.formula='H18-C6-N-Si2', specie.subtype='ligand'
+CREATE_bonds_specie: specie.formula='H12-C7-N2', specie.subtype='ligand'
+CREATE_bonds_specie: specie.formula='H18-C6-N-Si2', specie.subtype='ligand'
 CELL.CREATE_BONDS: Creating Bonds for molecule H60-C26-N6-Si4-Fe
-<rdkit.Chem.rdchem.Mol object at 0x1ba54b2e0>
-CREATE BONDS: Number of atoms in ligand object and RDKit MOL are equal: 21 21
-idx=0 N Number of bonds : 3
-N N : 0 , C C : 2 , 1.5
-BOND CREATED 0 0 2 1.5 N C
-N N : 0 , C C : 4 , 1.0
-BOND CREATED 0 0 4 1.0 N C
-N N : 0 , C C : 11 , 1.5
-BOND CREATED 0 0 11 1.5 N C
-BONDS [('N', 'C', 1.5, 1.34), ('N', 'C', 1.0, 1.491), ('N', 'C', 1.5, 1.378)]
-idx=1 N Number of bonds : 2
-N N : 1 , C C : 2 , 1.5
-BOND CREATED 1 1 2 1.5 N C
-N N : 1 , C C : 18 , 1.5
-BOND CREATED 1 1 18 1.5 N C
-BONDS [('N', 'C', 1.5, 1.327), ('N', 'C', 1.5, 1.375)]
-idx=2 C Number of bonds : 3
-N N : 0 , C C : 2 , 1.5
-BOND CREATED 2 2 0 1.5 C N
-N N : 1 , C C : 2 , 1.5
-BOND CREATED 2 2 1 1.5 C N
-C C : 2 , H H : 3 , 1.0
-BOND CREATED 2 2 3 1.0 C H
-BONDS [('C', 'N', 1.5, 1.34), ('C', 'N', 1.5, 1.327), ('C', 'H', 1.0, 0.93)]
-idx=3 H Number of bonds : 1
-C C : 2 , H H : 3 , 1.0
-BOND CREATED 3 3 2 1.0 H C
-BONDS [('H', 'C', 1.0, 0.93)]
-idx=4 C Number of bonds : 4
-N N : 0 , C C : 4 , 1.0
-BOND CREATED 4 4 0 1.0 C N
-C C : 4 , C C : 5 , 1.0
-BOND CREATED 4 4 5 1.0 C C
-C C : 4 , C C : 8 , 1.0
-BOND CREATED 4 4 8 1.0 C C
-C C : 4 , C C : 14 , 1.0
-BOND CREATED 4 4 14 1.0 C C
-BONDS [('C', 'N', 1.0, 1.491), ('C', 'C', 1.0, 1.521), ('C', 'C', 1.0, 1.518), ('C', 'C', 1.0, 1.521)]
-idx=5 C Number of bonds : 4
-C C : 4 , C C : 5 , 1.0
-BOND CREATED 5 5 4 1.0 C C
-C C : 5 , H H : 6 , 1.0
-BOND CREATED 5 5 6 1.0 C H
-C C : 5 , H H : 7 , 1.0
-BOND CREATED 5 5 7 1.0 C H
-C C : 5 , H H : 17 , 1.0
-BOND CREATED 5 5 17 1.0 C H
-BONDS [('C', 'C', 1.0, 1.521), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.959), ('C', 'H', 1.0, 0.959)]
-idx=6 H Number of bonds : 1
-C C : 5 , H H : 6 , 1.0
-BOND CREATED 6 6 5 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=7 H Number of bonds : 1
-C C : 5 , H H : 7 , 1.0
-BOND CREATED 7 7 5 1.0 H C
-BONDS [('H', 'C', 1.0, 0.959)]
-idx=8 C Number of bonds : 4
-C C : 4 , C C : 8 , 1.0
-BOND CREATED 8 8 4 1.0 C C
-C C : 8 , H H : 9 , 1.0
-BOND CREATED 8 8 9 1.0 C H
-C C : 8 , H H : 10 , 1.0
-BOND CREATED 8 8 10 1.0 C H
-C C : 8 , H H : 12 , 1.0
-BOND CREATED 8 8 12 1.0 C H
-BONDS [('C', 'C', 1.0, 1.518), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.961), ('C', 'H', 1.0, 0.96)]
-idx=9 H Number of bonds : 1
-C C : 8 , H H : 9 , 1.0
-BOND CREATED 9 9 8 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=10 H Number of bonds : 1
-C C : 8 , H H : 10 , 1.0
-BOND CREATED 10 10 8 1.0 H C
-BONDS [('H', 'C', 1.0, 0.961)]
-idx=11 C Number of bonds : 3
-N N : 0 , C C : 11 , 1.5
-BOND CREATED 11 11 0 1.5 C N
-C C : 11 , H H : 13 , 1.0
-BOND CREATED 11 11 13 1.0 C H
-C C : 11 , C C : 18 , 1.5
-BOND CREATED 11 11 18 1.5 C C
-BONDS [('C', 'N', 1.5, 1.378), ('C', 'H', 1.0, 0.93), ('C', 'C', 1.5, 1.352)]
-idx=12 H Number of bonds : 1
-C C : 8 , H H : 12 , 1.0
-BOND CREATED 12 12 8 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=13 H Number of bonds : 1
-C C : 11 , H H : 13 , 1.0
-BOND CREATED 13 13 11 1.0 H C
-BONDS [('H', 'C', 1.0, 0.93)]
-idx=14 C Number of bonds : 4
-C C : 4 , C C : 14 , 1.0
-BOND CREATED 14 14 4 1.0 C C
-C C : 14 , H H : 15 , 1.0
-BOND CREATED 14 14 15 1.0 C H
-C C : 14 , H H : 16 , 1.0
-BOND CREATED 14 14 16 1.0 C H
-C C : 14 , H H : 19 , 1.0
-BOND CREATED 14 14 19 1.0 C H
-BONDS [('C', 'C', 1.0, 1.521), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96)]
-idx=15 H Number of bonds : 1
-C C : 14 , H H : 15 , 1.0
-BOND CREATED 15 15 14 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=16 H Number of bonds : 1
-C C : 14 , H H : 16 , 1.0
-BOND CREATED 16 16 14 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=17 H Number of bonds : 1
-C C : 5 , H H : 17 , 1.0
-BOND CREATED 17 17 5 1.0 H C
-BONDS [('H', 'C', 1.0, 0.959)]
-idx=18 C Number of bonds : 3
-N N : 1 , C C : 18 , 1.5
-BOND CREATED 18 18 1 1.5 C N
-C C : 11 , C C : 18 , 1.5
-BOND CREATED 18 18 11 1.5 C C
-C C : 18 , H H : 20 , 1.0
-BOND CREATED 18 18 20 1.0 C H
-BONDS [('C', 'N', 1.5, 1.375), ('C', 'C', 1.5, 1.352), ('C', 'H', 1.0, 0.93)]
-idx=19 H Number of bonds : 1
-C C : 14 , H H : 19 , 1.0
-BOND CREATED 19 19 14 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=20 H Number of bonds : 1
-C C : 18 , H H : 20 , 1.0
-BOND CREATED 20 20 18 1.0 H C
-BONDS [('H', 'C', 1.0, 0.93)]
-<rdkit.Chem.rdchem.Mol object at 0x1ba548520>
-CREATE BONDS: Number of atoms in ligand object and RDKit MOL are equal: 27 27
-idx=0 H Number of bonds : 1
-H H : 0 , C C : 4 , 1.0
-BOND CREATED 0 0 4 1.0 H C
-BONDS [('H', 'C', 1.0, 0.959)]
-idx=1 Si Number of bonds : 4
-Si Si : 1 , N N : 3 , 1.0
-BOND CREATED 1 1 3 1.0 Si N
-Si Si : 1 , C C : 4 , 1.0
-BOND CREATED 1 1 4 1.0 Si C
-Si Si : 1 , C C : 5 , 1.0
-BOND CREATED 1 1 5 1.0 Si C
-Si Si : 1 , C C : 9 , 1.0
-BOND CREATED 1 1 9 1.0 Si C
-BONDS [('Si', 'N', 1.0, 1.708), ('Si', 'C', 1.0, 1.876), ('Si', 'C', 1.0, 1.875), ('Si', 'C', 1.0, 1.895)]
-idx=2 Si Number of bonds : 4
-Si Si : 2 , N N : 3 , 1.0
-BOND CREATED 2 2 3 1.0 Si N
-Si Si : 2 , C C : 15 , 1.0
-BOND CREATED 2 2 15 1.0 Si C
-Si Si : 2 , C C : 19 , 1.0
-BOND CREATED 2 2 19 1.0 Si C
-Si Si : 2 , C C : 23 , 1.0
-BOND CREATED 2 2 23 1.0 Si C
-BONDS [('Si', 'N', 1.0, 1.706), ('Si', 'C', 1.0, 1.887), ('Si', 'C', 1.0, 1.878), ('Si', 'C', 1.0, 1.882)]
-idx=3 N Number of bonds : 2
-Si Si : 1 , N N : 3 , 1.0
-BOND CREATED 3 3 1 1.0 N Si
-Si Si : 2 , N N : 3 , 1.0
-BOND CREATED 3 3 2 1.0 N Si
-BONDS [('N', 'Si', 1.0, 1.708), ('N', 'Si', 1.0, 1.706)]
-idx=4 C Number of bonds : 4
-H H : 0 , C C : 4 , 1.0
-BOND CREATED 4 4 0 1.0 C H
-Si Si : 1 , C C : 4 , 1.0
-BOND CREATED 4 4 1 1.0 C Si
-C C : 4 , H H : 12 , 1.0
-BOND CREATED 4 4 12 1.0 C H
-C C : 4 , H H : 24 , 1.0
-BOND CREATED 4 4 24 1.0 C H
-BONDS [('C', 'H', 1.0, 0.959), ('C', 'Si', 1.0, 1.876), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96)]
-idx=5 C Number of bonds : 4
-Si Si : 1 , C C : 5 , 1.0
-BOND CREATED 5 5 1 1.0 C Si
-C C : 5 , H H : 6 , 1.0
-BOND CREATED 5 5 6 1.0 C H
-C C : 5 , H H : 8 , 1.0
-BOND CREATED 5 5 8 1.0 C H
-C C : 5 , H H : 13 , 1.0
-BOND CREATED 5 5 13 1.0 C H
-BONDS [('C', 'Si', 1.0, 1.875), ('C', 'H', 1.0, 0.961), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96)]
-idx=6 H Number of bonds : 1
-C C : 5 , H H : 6 , 1.0
-BOND CREATED 6 6 5 1.0 H C
-BONDS [('H', 'C', 1.0, 0.961)]
-idx=7 H Number of bonds : 1
-H H : 7 , C C : 9 , 1.0
-BOND CREATED 7 7 9 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=8 H Number of bonds : 1
-C C : 5 , H H : 8 , 1.0
-BOND CREATED 8 8 5 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=9 C Number of bonds : 4
-Si Si : 1 , C C : 9 , 1.0
-BOND CREATED 9 9 1 1.0 C Si
-H H : 7 , C C : 9 , 1.0
-BOND CREATED 9 9 7 1.0 C H
-C C : 9 , H H : 10 , 1.0
-BOND CREATED 9 9 10 1.0 C H
-C C : 9 , H H : 11 , 1.0
-BOND CREATED 9 9 11 1.0 C H
-BONDS [('C', 'Si', 1.0, 1.895), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96)]
-idx=10 H Number of bonds : 1
-C C : 9 , H H : 10 , 1.0
-BOND CREATED 10 10 9 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=11 H Number of bonds : 1
-C C : 9 , H H : 11 , 1.0
-BOND CREATED 11 11 9 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=12 H Number of bonds : 1
-C C : 4 , H H : 12 , 1.0
-BOND CREATED 12 12 4 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=13 H Number of bonds : 1
-C C : 5 , H H : 13 , 1.0
-BOND CREATED 13 13 5 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=14 H Number of bonds : 1
-H H : 14 , C C : 15 , 1.0
-BOND CREATED 14 14 15 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=15 C Number of bonds : 4
-Si Si : 2 , C C : 15 , 1.0
-BOND CREATED 15 15 2 1.0 C Si
-H H : 14 , C C : 15 , 1.0
-BOND CREATED 15 15 14 1.0 C H
-C C : 15 , H H : 16 , 1.0
-BOND CREATED 15 15 16 1.0 C H
-C C : 15 , H H : 18 , 1.0
-BOND CREATED 15 15 18 1.0 C H
-BONDS [('C', 'Si', 1.0, 1.887), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.958), ('C', 'H', 1.0, 0.96)]
-idx=16 H Number of bonds : 1
-C C : 15 , H H : 16 , 1.0
-BOND CREATED 16 16 15 1.0 H C
-BONDS [('H', 'C', 1.0, 0.958)]
-idx=17 H Number of bonds : 1
-H H : 17 , C C : 23 , 1.0
-BOND CREATED 17 17 23 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=18 H Number of bonds : 1
-C C : 15 , H H : 18 , 1.0
-BOND CREATED 18 18 15 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=19 C Number of bonds : 4
-Si Si : 2 , C C : 19 , 1.0
-BOND CREATED 19 19 2 1.0 C Si
-C C : 19 , H H : 20 , 1.0
-BOND CREATED 19 19 20 1.0 C H
-C C : 19 , H H : 21 , 1.0
-BOND CREATED 19 19 21 1.0 C H
-C C : 19 , H H : 22 , 1.0
-BOND CREATED 19 19 22 1.0 C H
-BONDS [('C', 'Si', 1.0, 1.878), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96)]
-idx=20 H Number of bonds : 1
-C C : 19 , H H : 20 , 1.0
-BOND CREATED 20 20 19 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=21 H Number of bonds : 1
-C C : 19 , H H : 21 , 1.0
-BOND CREATED 21 21 19 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=22 H Number of bonds : 1
-C C : 19 , H H : 22 , 1.0
-BOND CREATED 22 22 19 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=23 C Number of bonds : 4
-Si Si : 2 , C C : 23 , 1.0
-BOND CREATED 23 23 2 1.0 C Si
-H H : 17 , C C : 23 , 1.0
-BOND CREATED 23 23 17 1.0 C H
-C C : 23 , H H : 25 , 1.0
-BOND CREATED 23 23 25 1.0 C H
-C C : 23 , H H : 26 , 1.0
-BOND CREATED 23 23 26 1.0 C H
-BONDS [('C', 'Si', 1.0, 1.882), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.961), ('C', 'H', 1.0, 0.96)]
-idx=24 H Number of bonds : 1
-C C : 4 , H H : 24 , 1.0
-BOND CREATED 24 24 4 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=25 H Number of bonds : 1
-C C : 23 , H H : 25 , 1.0
-BOND CREATED 25 25 23 1.0 H C
-BONDS [('H', 'C', 1.0, 0.961)]
-idx=26 H Number of bonds : 1
-C C : 23 , H H : 26 , 1.0
-BOND CREATED 26 26 23 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-<rdkit.Chem.rdchem.Mol object at 0x1ba54a9e0>
-CREATE BONDS: Number of atoms in ligand object and RDKit MOL are equal: 21 21
-idx=0 H Number of bonds : 1
-H H : 0 , C C : 19 , 1.0
-BOND CREATED 0 0 19 1.0 H C
-BONDS [('H', 'C', 1.0, 0.93)]
-idx=1 N Number of bonds : 3
-N N : 1 , C C : 3 , 1.5
-BOND CREATED 1 1 3 1.5 N C
-N N : 1 , C C : 5 , 1.0
-BOND CREATED 1 1 5 1.0 N C
-N N : 1 , C C : 12 , 1.5
-BOND CREATED 1 1 12 1.5 N C
-BONDS [('N', 'C', 1.5, 1.34), ('N', 'C', 1.0, 1.491), ('N', 'C', 1.5, 1.378)]
-idx=2 N Number of bonds : 2
-N N : 2 , C C : 3 , 1.5
-BOND CREATED 2 2 3 1.5 N C
-N N : 2 , C C : 19 , 1.5
-BOND CREATED 2 2 19 1.5 N C
-BONDS [('N', 'C', 1.5, 1.327), ('N', 'C', 1.5, 1.375)]
-idx=3 C Number of bonds : 3
-N N : 1 , C C : 3 , 1.5
-BOND CREATED 3 3 1 1.5 C N
-N N : 2 , C C : 3 , 1.5
-BOND CREATED 3 3 2 1.5 C N
-C C : 3 , H H : 4 , 1.0
-BOND CREATED 3 3 4 1.0 C H
-BONDS [('C', 'N', 1.5, 1.34), ('C', 'N', 1.5, 1.327), ('C', 'H', 1.0, 0.93)]
-idx=4 H Number of bonds : 1
-C C : 3 , H H : 4 , 1.0
-BOND CREATED 4 4 3 1.0 H C
-BONDS [('H', 'C', 1.0, 0.93)]
-idx=5 C Number of bonds : 4
-N N : 1 , C C : 5 , 1.0
-BOND CREATED 5 5 1 1.0 C N
-C C : 5 , C C : 6 , 1.0
-BOND CREATED 5 5 6 1.0 C C
-C C : 5 , C C : 9 , 1.0
-BOND CREATED 5 5 9 1.0 C C
-C C : 5 , C C : 15 , 1.0
-BOND CREATED 5 5 15 1.0 C C
-BONDS [('C', 'N', 1.0, 1.491), ('C', 'C', 1.0, 1.521), ('C', 'C', 1.0, 1.518), ('C', 'C', 1.0, 1.521)]
-idx=6 C Number of bonds : 4
-C C : 5 , C C : 6 , 1.0
-BOND CREATED 6 6 5 1.0 C C
-C C : 6 , H H : 7 , 1.0
-BOND CREATED 6 6 7 1.0 C H
-C C : 6 , H H : 8 , 1.0
-BOND CREATED 6 6 8 1.0 C H
-C C : 6 , H H : 18 , 1.0
-BOND CREATED 6 6 18 1.0 C H
-BONDS [('C', 'C', 1.0, 1.521), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.959), ('C', 'H', 1.0, 0.959)]
-idx=7 H Number of bonds : 1
-C C : 6 , H H : 7 , 1.0
-BOND CREATED 7 7 6 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=8 H Number of bonds : 1
-C C : 6 , H H : 8 , 1.0
-BOND CREATED 8 8 6 1.0 H C
-BONDS [('H', 'C', 1.0, 0.959)]
-idx=9 C Number of bonds : 4
-C C : 5 , C C : 9 , 1.0
-BOND CREATED 9 9 5 1.0 C C
-C C : 9 , H H : 10 , 1.0
-BOND CREATED 9 9 10 1.0 C H
-C C : 9 , H H : 11 , 1.0
-BOND CREATED 9 9 11 1.0 C H
-C C : 9 , H H : 13 , 1.0
-BOND CREATED 9 9 13 1.0 C H
-BONDS [('C', 'C', 1.0, 1.518), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.961), ('C', 'H', 1.0, 0.96)]
-idx=10 H Number of bonds : 1
-C C : 9 , H H : 10 , 1.0
-BOND CREATED 10 10 9 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=11 H Number of bonds : 1
-C C : 9 , H H : 11 , 1.0
-BOND CREATED 11 11 9 1.0 H C
-BONDS [('H', 'C', 1.0, 0.961)]
-idx=12 C Number of bonds : 3
-N N : 1 , C C : 12 , 1.5
-BOND CREATED 12 12 1 1.5 C N
-C C : 12 , H H : 14 , 1.0
-BOND CREATED 12 12 14 1.0 C H
-C C : 12 , C C : 19 , 1.5
-BOND CREATED 12 12 19 1.5 C C
-BONDS [('C', 'N', 1.5, 1.378), ('C', 'H', 1.0, 0.93), ('C', 'C', 1.5, 1.352)]
-idx=13 H Number of bonds : 1
-C C : 9 , H H : 13 , 1.0
-BOND CREATED 13 13 9 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=14 H Number of bonds : 1
-C C : 12 , H H : 14 , 1.0
-BOND CREATED 14 14 12 1.0 H C
-BONDS [('H', 'C', 1.0, 0.93)]
-idx=15 C Number of bonds : 4
-C C : 5 , C C : 15 , 1.0
-BOND CREATED 15 15 5 1.0 C C
-C C : 15 , H H : 16 , 1.0
-BOND CREATED 15 15 16 1.0 C H
-C C : 15 , H H : 17 , 1.0
-BOND CREATED 15 15 17 1.0 C H
-C C : 15 , H H : 20 , 1.0
-BOND CREATED 15 15 20 1.0 C H
-BONDS [('C', 'C', 1.0, 1.521), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96)]
-idx=16 H Number of bonds : 1
-C C : 15 , H H : 16 , 1.0
-BOND CREATED 16 16 15 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=17 H Number of bonds : 1
-C C : 15 , H H : 17 , 1.0
-BOND CREATED 17 17 15 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=18 H Number of bonds : 1
-C C : 6 , H H : 18 , 1.0
-BOND CREATED 18 18 6 1.0 H C
-BONDS [('H', 'C', 1.0, 0.959)]
-idx=19 C Number of bonds : 3
-H H : 0 , C C : 19 , 1.0
-BOND CREATED 19 19 0 1.0 C H
-N N : 2 , C C : 19 , 1.5
-BOND CREATED 19 19 2 1.5 C N
-C C : 12 , C C : 19 , 1.5
-BOND CREATED 19 19 12 1.5 C C
-BONDS [('C', 'H', 1.0, 0.93), ('C', 'N', 1.5, 1.375), ('C', 'C', 1.5, 1.352)]
-idx=20 H Number of bonds : 1
-C C : 15 , H H : 20 , 1.0
-BOND CREATED 20 20 15 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-<rdkit.Chem.rdchem.Mol object at 0x1ba5481c0>
-CREATE BONDS: Number of atoms in ligand object and RDKit MOL are equal: 27 27
-idx=0 Si Number of bonds : 4
-Si Si : 0 , N N : 2 , 1.0
-BOND CREATED 0 0 2 1.0 Si N
-Si Si : 0 , C C : 3 , 1.0
-BOND CREATED 0 0 3 1.0 Si C
-Si Si : 0 , C C : 4 , 1.0
-BOND CREATED 0 0 4 1.0 Si C
-Si Si : 0 , C C : 8 , 1.0
-BOND CREATED 0 0 8 1.0 Si C
-BONDS [('Si', 'N', 1.0, 1.708), ('Si', 'C', 1.0, 1.876), ('Si', 'C', 1.0, 1.875), ('Si', 'C', 1.0, 1.895)]
-idx=1 Si Number of bonds : 4
-Si Si : 1 , N N : 2 , 1.0
-BOND CREATED 1 1 2 1.0 Si N
-Si Si : 1 , C C : 14 , 1.0
-BOND CREATED 1 1 14 1.0 Si C
-Si Si : 1 , C C : 18 , 1.0
-BOND CREATED 1 1 18 1.0 Si C
-Si Si : 1 , C C : 22 , 1.0
-BOND CREATED 1 1 22 1.0 Si C
-BONDS [('Si', 'N', 1.0, 1.706), ('Si', 'C', 1.0, 1.887), ('Si', 'C', 1.0, 1.878), ('Si', 'C', 1.0, 1.882)]
-idx=2 N Number of bonds : 2
-Si Si : 0 , N N : 2 , 1.0
-BOND CREATED 2 2 0 1.0 N Si
-Si Si : 1 , N N : 2 , 1.0
-BOND CREATED 2 2 1 1.0 N Si
-BONDS [('N', 'Si', 1.0, 1.708), ('N', 'Si', 1.0, 1.706)]
-idx=3 C Number of bonds : 4
-Si Si : 0 , C C : 3 , 1.0
-BOND CREATED 3 3 0 1.0 C Si
-C C : 3 , H H : 11 , 1.0
-BOND CREATED 3 3 11 1.0 C H
-C C : 3 , H H : 23 , 1.0
-BOND CREATED 3 3 23 1.0 C H
-C C : 3 , H H : 26 , 1.0
-BOND CREATED 3 3 26 1.0 C H
-BONDS [('C', 'Si', 1.0, 1.876), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.959)]
-idx=4 C Number of bonds : 4
-Si Si : 0 , C C : 4 , 1.0
-BOND CREATED 4 4 0 1.0 C Si
-C C : 4 , H H : 5 , 1.0
-BOND CREATED 4 4 5 1.0 C H
-C C : 4 , H H : 7 , 1.0
-BOND CREATED 4 4 7 1.0 C H
-C C : 4 , H H : 12 , 1.0
-BOND CREATED 4 4 12 1.0 C H
-BONDS [('C', 'Si', 1.0, 1.875), ('C', 'H', 1.0, 0.961), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96)]
-idx=5 H Number of bonds : 1
-C C : 4 , H H : 5 , 1.0
-BOND CREATED 5 5 4 1.0 H C
-BONDS [('H', 'C', 1.0, 0.961)]
-idx=6 H Number of bonds : 1
-H H : 6 , C C : 8 , 1.0
-BOND CREATED 6 6 8 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=7 H Number of bonds : 1
-C C : 4 , H H : 7 , 1.0
-BOND CREATED 7 7 4 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=8 C Number of bonds : 4
-Si Si : 0 , C C : 8 , 1.0
-BOND CREATED 8 8 0 1.0 C Si
-H H : 6 , C C : 8 , 1.0
-BOND CREATED 8 8 6 1.0 C H
-C C : 8 , H H : 9 , 1.0
-BOND CREATED 8 8 9 1.0 C H
-C C : 8 , H H : 10 , 1.0
-BOND CREATED 8 8 10 1.0 C H
-BONDS [('C', 'Si', 1.0, 1.895), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96)]
-idx=9 H Number of bonds : 1
-C C : 8 , H H : 9 , 1.0
-BOND CREATED 9 9 8 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=10 H Number of bonds : 1
-C C : 8 , H H : 10 , 1.0
-BOND CREATED 10 10 8 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=11 H Number of bonds : 1
-C C : 3 , H H : 11 , 1.0
-BOND CREATED 11 11 3 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=12 H Number of bonds : 1
-C C : 4 , H H : 12 , 1.0
-BOND CREATED 12 12 4 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=13 H Number of bonds : 1
-H H : 13 , C C : 14 , 1.0
-BOND CREATED 13 13 14 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=14 C Number of bonds : 4
-Si Si : 1 , C C : 14 , 1.0
-BOND CREATED 14 14 1 1.0 C Si
-H H : 13 , C C : 14 , 1.0
-BOND CREATED 14 14 13 1.0 C H
-C C : 14 , H H : 15 , 1.0
-BOND CREATED 14 14 15 1.0 C H
-C C : 14 , H H : 17 , 1.0
-BOND CREATED 14 14 17 1.0 C H
-BONDS [('C', 'Si', 1.0, 1.887), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.958), ('C', 'H', 1.0, 0.96)]
-idx=15 H Number of bonds : 1
-C C : 14 , H H : 15 , 1.0
-BOND CREATED 15 15 14 1.0 H C
-BONDS [('H', 'C', 1.0, 0.958)]
-idx=16 H Number of bonds : 1
-H H : 16 , C C : 22 , 1.0
-BOND CREATED 16 16 22 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=17 H Number of bonds : 1
-C C : 14 , H H : 17 , 1.0
-BOND CREATED 17 17 14 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=18 C Number of bonds : 4
-Si Si : 1 , C C : 18 , 1.0
-BOND CREATED 18 18 1 1.0 C Si
-C C : 18 , H H : 19 , 1.0
-BOND CREATED 18 18 19 1.0 C H
-C C : 18 , H H : 20 , 1.0
-BOND CREATED 18 18 20 1.0 C H
-C C : 18 , H H : 21 , 1.0
-BOND CREATED 18 18 21 1.0 C H
-BONDS [('C', 'Si', 1.0, 1.878), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96)]
-idx=19 H Number of bonds : 1
-C C : 18 , H H : 19 , 1.0
-BOND CREATED 19 19 18 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=20 H Number of bonds : 1
-C C : 18 , H H : 20 , 1.0
-BOND CREATED 20 20 18 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=21 H Number of bonds : 1
-C C : 18 , H H : 21 , 1.0
-BOND CREATED 21 21 18 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=22 C Number of bonds : 4
-Si Si : 1 , C C : 22 , 1.0
-BOND CREATED 22 22 1 1.0 C Si
-H H : 16 , C C : 22 , 1.0
-BOND CREATED 22 22 16 1.0 C H
-C C : 22 , H H : 24 , 1.0
-BOND CREATED 22 22 24 1.0 C H
-C C : 22 , H H : 25 , 1.0
-BOND CREATED 22 22 25 1.0 C H
-BONDS [('C', 'Si', 1.0, 1.882), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.961), ('C', 'H', 1.0, 0.96)]
-idx=23 H Number of bonds : 1
-C C : 3 , H H : 23 , 1.0
-BOND CREATED 23 23 3 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=24 H Number of bonds : 1
-C C : 22 , H H : 24 , 1.0
-BOND CREATED 24 24 22 1.0 H C
-BONDS [('H', 'C', 1.0, 0.961)]
-idx=25 H Number of bonds : 1
-C C : 22 , H H : 25 , 1.0
-BOND CREATED 25 25 22 1.0 H C
-BONDS [('H', 'C', 1.0, 0.96)]
-idx=26 H Number of bonds : 1
-C C : 3 , H H : 26 , 1.0
-BOND CREATED 26 26 3 1.0 H C
-BONDS [('H', 'C', 1.0, 0.959)]
-0 N
-N C 1.5
-0 2
-N C 1.0
-0 4
-N C 1.5
-0 11
-1 N
-N C 1.5
-1 2
-N C 1.5
-1 18
-N Fe 0.5
-2 C
-C N 1.5
-2 0
-C N 1.5
-2 1
-C H 1.0
-2 3
-3 H
-H C 1.0
-3 2
-4 C
-C N 1.0
-4 0
-C C 1.0
-4 5
-C C 1.0
-4 8
-C C 1.0
-4 14
-5 C
-C C 1.0
-5 4
-C H 1.0
-5 6
-C H 1.0
-5 7
-C H 1.0
-5 17
-6 H
-H C 1.0
-6 5
-7 H
-H C 1.0
-7 5
-8 C
-C C 1.0
-8 4
-C H 1.0
-8 9
-C H 1.0
-8 10
-C H 1.0
-8 12
-9 H
-H C 1.0
-9 8
-10 H
-H C 1.0
-10 8
-11 C
-C N 1.5
-11 0
-C H 1.0
-11 13
-C C 1.5
-11 18
-12 H
-H C 1.0
-12 8
-13 H
-H C 1.0
-13 11
-14 C
-C C 1.0
-14 4
-C H 1.0
-14 15
-C H 1.0
-14 16
-C H 1.0
-14 19
-15 H
-H C 1.0
-15 14
-16 H
-H C 1.0
-16 14
-17 H
-H C 1.0
-17 5
-18 C
-C N 1.5
-18 1
-C C 1.5
-18 11
-C H 1.0
-18 20
-19 H
-H C 1.0
-19 14
-20 H
-H C 1.0
-20 18
-<rdkit.Chem.rdchem.Mol object at 0x1ba54b820>
-0 H
-H C 1.0
-0 4
-1 Si
-Si N 1.0
-1 3
-Si C 1.0
-1 4
-Si C 1.0
-1 5
-Si C 1.0
-1 9
-2 Si
-Si N 1.0
-2 3
-Si C 1.0
-2 15
-Si C 1.0
-2 19
-Si C 1.0
-2 23
-3 N
-N Si 1.0
-3 1
-N Si 1.0
-3 2
-N Fe 0.5
-4 C
-C H 1.0
-4 0
-C Si 1.0
-4 1
-C H 1.0
-4 12
-C H 1.0
-4 24
-5 C
-C Si 1.0
-5 1
-C H 1.0
-5 6
-C H 1.0
-5 8
-C H 1.0
-5 13
-6 H
-H C 1.0
-6 5
-7 H
-H C 1.0
-7 9
-8 H
-H C 1.0
-8 5
-9 C
-C Si 1.0
-9 1
-C H 1.0
-9 7
-C H 1.0
-9 10
-C H 1.0
-9 11
-10 H
-H C 1.0
-10 9
-11 H
-H C 1.0
-11 9
-12 H
-H C 1.0
-12 4
-13 H
-H C 1.0
-13 5
-14 H
-H C 1.0
-14 15
-15 C
-C Si 1.0
-15 2
-C H 1.0
-15 14
-C H 1.0
-15 16
-C H 1.0
-15 18
-16 H
-H C 1.0
-16 15
-17 H
-H C 1.0
-17 23
-18 H
-H C 1.0
-18 15
-19 C
-C Si 1.0
-19 2
-C H 1.0
-19 20
-C H 1.0
-19 21
-C H 1.0
-19 22
-20 H
-H C 1.0
-20 19
-21 H
-H C 1.0
-21 19
-22 H
-H C 1.0
-22 19
-23 C
-C Si 1.0
-23 2
-C H 1.0
-23 17
-C H 1.0
-23 25
-C H 1.0
-23 26
-24 H
-H C 1.0
-24 4
-25 H
-H C 1.0
-25 23
-26 H
-H C 1.0
-26 23
-<rdkit.Chem.rdchem.Mol object at 0x1ba5483a0>
-0 H
-H C 1.0
-0 19
-1 N
-N C 1.5
-1 3
-N C 1.0
-1 5
-N C 1.5
-1 12
-2 N
-N C 1.5
-2 3
-N C 1.5
-2 19
-N Fe 0.5
-3 C
-C N 1.5
-3 1
-C N 1.5
-3 2
-C H 1.0
-3 4
-4 H
-H C 1.0
-4 3
-5 C
-C N 1.0
-5 1
-C C 1.0
-5 6
-C C 1.0
-5 9
-C C 1.0
-5 15
-6 C
-C C 1.0
-6 5
-C H 1.0
-6 7
-C H 1.0
-6 8
-C H 1.0
-6 18
-7 H
-H C 1.0
-7 6
-8 H
-H C 1.0
-8 6
-9 C
-C C 1.0
-9 5
-C H 1.0
-9 10
-C H 1.0
-9 11
-C H 1.0
-9 13
-10 H
-H C 1.0
-10 9
-11 H
-H C 1.0
-11 9
-12 C
-C N 1.5
-12 1
-C H 1.0
-12 14
-C C 1.5
-12 19
-13 H
-H C 1.0
-13 9
-14 H
-H C 1.0
-14 12
-15 C
-C C 1.0
-15 5
-C H 1.0
-15 16
-C H 1.0
-15 17
-C H 1.0
-15 20
-16 H
-H C 1.0
-16 15
-17 H
-H C 1.0
-17 15
-18 H
-H C 1.0
-18 6
-19 C
-C H 1.0
-19 0
-C N 1.5
-19 2
-C C 1.5
-19 12
-20 H
-H C 1.0
-20 15
-<rdkit.Chem.rdchem.Mol object at 0x1ba54abc0>
-0 Si
-Si N 1.0
-0 2
-Si C 1.0
-0 3
-Si C 1.0
-0 4
-Si C 1.0
-0 8
-1 Si
-Si N 1.0
-1 2
-Si C 1.0
-1 14
-Si C 1.0
-1 18
-Si C 1.0
-1 22
-2 N
-N Si 1.0
-2 0
-N Si 1.0
-2 1
-N Fe 0.5
-3 C
-C Si 1.0
-3 0
-C H 1.0
-3 11
-C H 1.0
-3 23
-C H 1.0
-3 26
-4 C
-C Si 1.0
-4 0
-C H 1.0
-4 5
-C H 1.0
-4 7
-C H 1.0
-4 12
-5 H
-H C 1.0
-5 4
-6 H
-H C 1.0
-6 8
-7 H
-H C 1.0
-7 4
-8 C
-C Si 1.0
-8 0
-C H 1.0
-8 6
-C H 1.0
-8 9
-C H 1.0
-8 10
-9 H
-H C 1.0
-9 8
-10 H
-H C 1.0
-10 8
-11 H
-H C 1.0
-11 3
-12 H
-H C 1.0
-12 4
-13 H
-H C 1.0
-13 14
-14 C
-C Si 1.0
-14 1
-C H 1.0
-14 13
-C H 1.0
-14 15
-C H 1.0
-14 17
-15 H
-H C 1.0
-15 14
-16 H
-H C 1.0
-16 22
-17 H
-H C 1.0
-17 14
-18 C
-C Si 1.0
-18 1
-C H 1.0
-18 19
-C H 1.0
-18 20
-C H 1.0
-18 21
-19 H
-H C 1.0
-19 18
-20 H
-H C 1.0
-20 18
-21 H
-H C 1.0
-21 18
-22 C
-C Si 1.0
-22 1
-C H 1.0
-22 16
-C H 1.0
-22 24
-C H 1.0
-22 25
-23 H
-H C 1.0
-23 3
-24 H
-H C 1.0
-24 22
-25 H
-H C 1.0
-25 22
-26 H
-H C 1.0
-26 3
-<rdkit.Chem.rdchem.Mol object at 0x1ba54af80>
+CREATE_bonds_specie: specie.formula='H12-C7-N2', specie.subtype='ligand'
+CREATE_bonds_specie: specie.formula='H18-C6-N-Si2', specie.subtype='ligand'
+CREATE_bonds_specie: specie.formula='H12-C7-N2', specie.subtype='ligand'
+CREATE_bonds_specie: specie.formula='H18-C6-N-Si2', specie.subtype='ligand'
 
-Total execution time for Charge Assignment: 0.34 seconds
+Total execution time for Charge Assignment: 0.15 seconds
 Charge Assignment successfully finished.
 
-coord_group=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-]
-self.coord_nr=4
-N [9.3167019, 2.1183919, 4.3831806]
-N [11.924855999999998, 4.5046029, 4.9296399]
-N [12.0093553, 2.1183919, 2.8990599]
-N [9.4012013, 4.5046029, 2.352600599999999]
-symbols=['Fe', 'N', 'N', 'N', 'N']
-positions=[[10.6630286, 3.620332, 3.6411202], [9.3167019, 2.1183919, 4.3831806], [11.924855999999998, 4.5046029, 4.9296399], [12.0093553, 2.1183919, 2.8990599], [9.4012013, 4.5046029, 2.352600599999999]]
-4
-[[1, 2], [1, 3], [1, 4], [1, 5]]
-Fe [10.6630286, 3.620332, 3.6411202]
-N [9.3167019, 2.1183919, 4.3831806]
-N [11.924855999999998, 4.5046029, 4.9296399]
-N [12.0093553, 2.1183919, 2.8990599]
-N [9.4012013, 4.5046029, 2.352600599999999]
-
-The number of coordinating points (including the mid point of haptic ligands) : 4
-{'Tetrahedral': 2.066, 'Square planar': 24.971, 'Seesaw': 7.573}
-The most likely geometry : 'Tetrahedral' with deviation value 2.066
-The type of hapticity : []
-
-self.coord_geometry='Tetrahedral' self.geom_deviation=2.066
-[1.439, 1.299, 1.439, 1.299]
-1.369
-self.rel_metal_radius=1.037
-coord_group=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-]
-self.coord_nr=4
-N [3.9377592, -2.1183919, 11.6654211]
-N [6.545913200000001, -4.5046029, 12.2118804]
-N [6.6304126, -2.1183919, 10.1813004]
-N [4.022258600000001, -4.5046029, 9.6348411]
-symbols=['Fe', 'N', 'N', 'N', 'N']
-positions=[[5.2840859, -3.620332, 10.9233607], [3.9377592, -2.1183919, 11.6654211], [6.545913200000001, -4.5046029, 12.2118804], [6.6304126, -2.1183919, 10.1813004], [4.022258600000001, -4.5046029, 9.6348411]]
-4
-[[1, 2], [1, 3], [1, 4], [1, 5]]
-Fe [5.2840859, -3.620332, 10.9233607]
-N [3.9377592, -2.1183919, 11.6654211]
-N [6.545913200000001, -4.5046029, 12.2118804]
-N [6.6304126, -2.1183919, 10.1813004]
-N [4.022258600000001, -4.5046029, 9.6348411]
+#########################################
+       Assigning Spin multiplicity       
+#########################################
+ASSIGN_SPIN_METAL: Spin multiplicity of the metal Fe is predicted as 5 using Random Forest model
+GET_SPIN: Spin multiplicity of the metal Fe is assigned as 5
+GET_SPIN: Spin multiplicity of the complex H60-C26-N6-Si4-Fe is assigned as 5
 
-The number of coordinating points (including the mid point of haptic ligands) : 4
-{'Tetrahedral': 2.066, 'Square planar': 24.971, 'Seesaw': 7.573}
-The most likely geometry : 'Tetrahedral' with deviation value 2.066
-The type of hapticity : []
+ASSIGN_SPIN_METAL: Spin multiplicity of the metal Fe is predicted as 5 using Random Forest model
+GET_SPIN: Spin multiplicity of the metal Fe is assigned as 5
+GET_SPIN: Spin multiplicity of the complex H60-C26-N6-Si4-Fe is assigned as 5
 
-self.coord_geometry='Tetrahedral' self.geom_deviation=2.066
-[1.439, 1.299, 1.439, 1.299]
-1.369
-self.rel_metal_radius=1.037
 
-Total execution time for Spin Assignment: 0.43 seconds
+Total execution time for Spin Assignment: 0.39 seconds
 SAVING cell2mol CELL object to /Users/ycho/cell2mol/cell2mol/test/AFIBAU/Cell_AFIBAU.cell
diff --git a/cell2mol/test/AFUGIS/AFUGIS.cif b/cell2mol/test/AFUGIS/AFUGIS.cif
deleted file mode 100644
index ca45a8cb4..000000000
--- a/cell2mol/test/AFUGIS/AFUGIS.cif
+++ /dev/null
@@ -1,323 +0,0 @@
-
-#######################################################################
-#
-#                 Cambridge Crystallographic Data Centre
-#                                CCDC
-#
-#######################################################################
-#
-# If this CIF has been generated from an entry in the Cambridge
-# Structural Database, then it will include bibliographic, chemical,
-# crystal, experimental, refinement or atomic coordinate data resulting
-# from the CCDC's data processing and validation procedures.
-#
-#######################################################################
-
-data_CSD_CIF_AFUGIS
-_audit_creation_date 2009-01-29
-_audit_creation_method CSD-ConQuest-V1
-_database_code_CSD AFUGIS
-_database_code_depnum_ccdc_archive 'CCDC 701540'
-_chemical_formula_sum 'C42 H68 Fe1 N4'
-_chemical_formula_moiety
-;
-C42 H68 Fe1 N4
-;
-_journal_coden_Cambridge 4
-_journal_volume 130
-_journal_year 2008
-_journal_page_first 6624
-_journal_name_full 'J.Am.Chem.Soc. '
-loop_
-_publ_author_name
-"Ying Yu"
-"A.R.Sadique"
-"J.M.Smith"
-"T.R.Dugan"
-"R.E.Cowley"
-"W.W.Brennessel"
-"C.J.Flaschenriem"
-"E.Bill"
-"T.R.Cundari"
-"P.L.Holland"
-_chemical_name_systematic
-;
-bis(N,N'-bis(2,6-Di-isopropylphenyl)-2,2,6,6-tetramethylheptane-3,5-di-iminato
--N,N')-(N,N'-di-isopropylformamidinato-N,N')-iron(ii)
-;
-_cell_volume   1966.061
-_exptl_crystal_colour 'red-orange'
-_exptl_crystal_density_diffrn 1.157
-_exptl_crystal_description 'block'
-_diffrn_ambient_temperature 100.0
-#These two values have been output from a single CSD field.
-_refine_ls_R_factor_gt 0.0302
-_refine_ls_wR_factor_gt 0.0302
-_symmetry_cell_setting triclinic
-_symmetry_space_group_name_H-M 'P -1'
-_symmetry_Int_Tables_number 2
-loop_
-_symmetry_equiv_pos_site_id
-_symmetry_equiv_pos_as_xyz
-1 x,y,z
-2 -x,-y,-z
-_cell_length_a 10.878(2)
-_cell_length_b 12.781(3)
-_cell_length_c 15.368(3)
-_cell_angle_alpha 98.705(3)
-_cell_angle_beta 99.605(3)
-_cell_angle_gamma 107.216(3)
-_cell_formula_units_Z 2
-loop_
-_atom_type_symbol
-_atom_type_radius_bond
-C 0.68
-H 0.23
-Fe 1.34
-N 0.68
-loop_
-_atom_site_label
-_atom_site_type_symbol
-_atom_site_fract_x
-_atom_site_fract_y
-_atom_site_fract_z
-Fe1 Fe 0.279895(12) 0.721394(10) 0.735328(8)
-N1 N 0.48178(7) 0.76734(7) 0.80425(5)
-N2 N 0.40854(7) 0.69876(7) 0.65499(5)
-C1 C 0.50969(8) 0.73906(7) 0.72564(6)
-H1 H 0.59750 0.74720 0.72000
-C2 C 0.58889(9) 0.81871(8) 0.88475(6)
-H2 H 0.66970 0.86180 0.86630
-C3 C 0.54905(10) 0.89927(8) 0.94843(7)
-H3 H 0.53350 0.95800 0.91830
-H4 H 0.61990 0.93350 1.00290
-H5 H 0.46800 0.85830 0.96520
-C4 C 0.62037(12) 0.72974(10) 0.93253(8)
-H6 H 0.64320 0.67680 0.89030
-H7 H 0.54300 0.68930 0.95340
-H8 H 0.69500 0.76620 0.98440
-C5 C 0.42246(9) 0.65965(8) 0.56376(6)
-H9 H 0.35280 0.58480 0.53850
-C6 C 0.39675(11) 0.73846(9) 0.50330(7)
-H10 H 0.30850 0.74370 0.50270
-H11 H 0.40210 0.70940 0.44180
-H12 H 0.46310 0.81300 0.52660
-C7 C 0.55560(12) 0.64467(13) 0.55968(8)
-H13 H 0.57300 0.59570 0.60000
-H14 H 0.62540 0.71790 0.57880
-H15 H 0.55390 0.61080 0.49770
-N3 N 0.19777(7) 0.84427(6) 0.71331(5)
-N4 N 0.14971(7) 0.64034(6) 0.79962(5)
-C8 C 0.05910(9) 0.95936(7) 0.77325(6)
-C9 C 0.13517(8) 0.87338(7) 0.77403(6)
-C10 C 0.13198(8) 0.82253(7) 0.85163(6)
-H16 H 0.12650 0.86980 0.90380
-C11 C 0.13537(8) 0.71843(7) 0.86542(5)
-C12 C 0.12791(9) 0.69767(7) 0.96239(6)
-C13 C 0.11059(12) 1.04902(9) 0.86236(7)
-H17 H 0.20630 1.08470 0.87180
-H18 H 0.09100 1.01340 0.91290
-H19 H 0.06710 1.10580 0.85880
-C14 C 0.06438(10) 1.02355(8) 0.69648(6)
-H20 H 0.15640 1.06600 0.69860
-H21 H 0.01410 1.07530 0.70350
-H22 H 0.02590 0.97030 0.63830
-C15 C -0.08705(10) 0.89287(10) 0.76553(9)
-H23 H -0.09500 0.85540 0.81650
-H24 H -0.12070 0.83660 0.70880
-H25 H -0.13840 0.94430 0.76650
-C16 C 0.2199(1) 0.63178(8) 0.99083(6)
-H26 H 0.22390 0.62770 1.05440
-H27 H 0.30860 0.66980 0.98310
-H28 H 0.18570 0.55580 0.95320
-C17 C -0.01330(9) 0.63507(8) 0.96923(6)
-H29 H -0.01420 0.63020 1.03220
-H30 H -0.04350 0.55940 0.93140
-H31 H -0.07220 0.67570 0.94850
-C18 C 0.17622(11) 0.80856(8) 1.03380(6)
-H32 H 0.18570 0.79230 1.09440
-H33 H 0.11190 0.84810 1.02540
-H34 H 0.26180 0.85570 1.02690
-C19 C 0.22416(8) 0.89639(7) 0.63835(6)
-C20 C 0.13747(9) 0.85480(7) 0.55258(6)
-C21 C 0.17202(9) 0.90395(8) 0.48100(6)
-H35 H 0.11440 0.87660 0.42280
-C22 C 0.28861(10) 0.99177(8) 0.49323(7)
-H36 H 0.30980 1.02530 0.44420
-C23 C 0.37424(10) 1.03049(8) 0.57754(7)
-H37 H 0.45430 1.09050 0.58550
-C24 C 0.34528(9) 0.98317(7) 0.65101(6)
-C25 C 0.00889(9) 0.75851(7) 0.53556(6)
-H38 H -0.01060 0.74740 0.59550
-C26 C 0.02251(11) 0.64972(8) 0.48708(7)
-H39 H -0.06130 0.58850 0.47650
-H40 H 0.09220 0.63160 0.52470
-H41 H 0.04540 0.65960 0.42910
-C27 C -0.10827(10) 0.78138(9) 0.48104(7)
-H42 H -0.19030 0.72210 0.47960
-H43 H -0.09700 0.78280 0.41920
-H44 H -0.11230 0.85390 0.50940
-C28 C 0.44502(9) 1.02840(8) 0.74129(6)
-H45 H 0.41470 0.97920 0.78360
-C29 C 0.45496(12) 1.14829(10) 0.78328(8)
-H46 H 0.36850 1.14920 0.79300
-H47 H 0.48330 1.19790 0.74240
-H48 H 0.51950 1.17430 0.84120
-C30 C 0.58208(10) 1.02586(9) 0.73160(7)
-H49 H 0.57470 0.95100 0.69990
-H50 H 0.64030 1.04370 0.79160
-H51 H 0.61890 1.08120 0.69710
-C31 C 0.08620(8) 0.52236(7) 0.78969(5)
-C32 C 0.15931(8) 0.44748(7) 0.79214(6)
-C33 C 0.09203(9) 0.33234(7) 0.77899(6)
-H52 H 0.14120 0.28210 0.78060
-C34 C -0.04400(9) 0.28996(7) 0.76379(6)
-H53 H -0.08760 0.21190 0.75720
-C35 C -0.11607(9) 0.36287(7) 0.75836(6)
-H54 H -0.20970 0.33380 0.74700
-C36 C -0.05391(8) 0.47813(7) 0.76923(6)
-C37 C 0.30868(9) 0.48541(7) 0.80598(7)
-H55 H 0.34290 0.56920 0.82280
-C38 C 0.34632(10) 0.44844(9) 0.71722(8)
-H56 H 0.30160 0.47510 0.66880
-H57 H 0.31930 0.36640 0.70170
-H58 H 0.44210 0.48020 0.72440
-C39 C 0.37467(11) 0.44061(9) 0.88161(8)
-H59 H 0.47080 0.47030 0.88980
-H60 H 0.34510 0.35850 0.86530
-H61 H 0.35020 0.46440 0.93800
-C40 C -0.13729(8) 0.55160(7) 0.74794(6)
-H62 H -0.08970 0.62890 0.78530
-C41 C -0.27546(9) 0.51189(9) 0.76663(7)
-H63 H -0.26860 0.50250 0.82920
-H64 H -0.32740 0.44010 0.72540
-H65 H -0.31900 0.56760 0.75730
-C42 C -0.14664(10) 0.55705(9) 0.64817(7)
-H66 H -0.05770 0.58000 0.63650
-H67 H -0.18990 0.61160 0.63400
-H68 H -0.19830 0.48300 0.61020
-loop_
-_geom_bond_atom_site_label_1
-_geom_bond_atom_site_label_2
-_geom_bond_distance
-_geom_bond_site_symmetry_1
-_geom_bond_site_symmetry_2
-Fe1 N1 2.136 1_555 1_555
-N1 C1 1.318 1_555 1_555
-N2 Fe1 2.067 1_555 1_555
-C1 N2 1.323 1_555 1_555
-H1 C1 0.950 1_555 1_555
-C2 N1 1.463 1_555 1_555
-H2 C2 1.000 1_555 1_555
-C3 C2 1.519 1_555 1_555
-H3 C3 0.980 1_555 1_555
-H4 C3 0.980 1_555 1_555
-H5 C3 0.980 1_555 1_555
-C4 C2 1.533 1_555 1_555
-H6 C4 0.980 1_555 1_555
-H7 C4 0.980 1_555 1_555
-H8 C4 0.979 1_555 1_555
-C5 N2 1.464 1_555 1_555
-H9 C5 1.000 1_555 1_555
-C6 C5 1.523 1_555 1_555
-H10 C6 0.981 1_555 1_555
-H11 C6 0.980 1_555 1_555
-H12 C6 0.980 1_555 1_555
-C7 C5 1.526 1_555 1_555
-H13 C7 0.980 1_555 1_555
-H14 C7 0.980 1_555 1_555
-H15 C7 0.980 1_555 1_555
-N3 Fe1 2.066 1_555 1_555
-N4 Fe1 1.991 1_555 1_555
-C8 C9 1.559 1_555 1_555
-C9 N3 1.315 1_555 1_555
-C10 C9 1.443 1_555 1_555
-H16 C10 0.950 1_555 1_555
-C11 N4 1.372 1_555 1_555
-C12 C11 1.564 1_555 1_555
-C13 C8 1.546 1_555 1_555
-H17 C13 0.981 1_555 1_555
-H18 C13 0.980 1_555 1_555
-H19 C13 0.980 1_555 1_555
-C14 C8 1.535 1_555 1_555
-H20 C14 0.980 1_555 1_555
-H21 C14 0.980 1_555 1_555
-H22 C14 0.980 1_555 1_555
-C15 C8 1.540 1_555 1_555
-H23 C15 0.981 1_555 1_555
-H24 C15 0.979 1_555 1_555
-H25 C15 0.981 1_555 1_555
-C16 C12 1.538 1_555 1_555
-H26 C16 0.981 1_555 1_555
-H27 C16 0.979 1_555 1_555
-H28 C16 0.980 1_555 1_555
-C17 C12 1.537 1_555 1_555
-H29 C17 0.981 1_555 1_555
-H30 C17 0.979 1_555 1_555
-H31 C17 0.980 1_555 1_555
-C18 C12 1.544 1_555 1_555
-H32 C18 0.980 1_555 1_555
-H33 C18 0.980 1_555 1_555
-H34 C18 0.980 1_555 1_555
-C19 N3 1.443 1_555 1_555
-C20 C19 1.409 1_555 1_555
-C21 C20 1.398 1_555 1_555
-H35 C21 0.951 1_555 1_555
-C22 C21 1.385 1_555 1_555
-H36 C22 0.950 1_555 1_555
-C23 C22 1.386 1_555 1_555
-H37 C23 0.950 1_555 1_555
-C24 C19 1.410 1_555 1_555
-C25 C20 1.517 1_555 1_555
-H38 C25 1.000 1_555 1_555
-C26 C25 1.535 1_555 1_555
-H39 C26 0.980 1_555 1_555
-H40 C26 0.980 1_555 1_555
-H41 C26 0.980 1_555 1_555
-C27 C25 1.533 1_555 1_555
-H42 C27 0.979 1_555 1_555
-H43 C27 0.980 1_555 1_555
-H44 C27 0.979 1_555 1_555
-C28 C24 1.523 1_555 1_555
-H45 C28 1.000 1_555 1_555
-C29 C28 1.535 1_555 1_555
-H46 C29 0.980 1_555 1_555
-H47 C29 0.980 1_555 1_555
-H48 C29 0.980 1_555 1_555
-C30 C28 1.532 1_555 1_555
-H49 C30 0.980 1_555 1_555
-H50 C30 0.979 1_555 1_555
-H51 C30 0.979 1_555 1_555
-C31 N4 1.433 1_555 1_555
-C32 C31 1.415 1_555 1_555
-C33 C32 1.402 1_555 1_555
-H52 C33 0.950 1_555 1_555
-C34 C33 1.382 1_555 1_555
-H53 C34 0.951 1_555 1_555
-C35 C34 1.387 1_555 1_555
-H54 C35 0.950 1_555 1_555
-C36 C31 1.420 1_555 1_555
-C37 C32 1.519 1_555 1_555
-H55 C37 1.000 1_555 1_555
-C38 C37 1.535 1_555 1_555
-H56 C38 0.980 1_555 1_555
-H57 C38 0.980 1_555 1_555
-H58 C38 0.980 1_555 1_555
-C39 C37 1.536 1_555 1_555
-H59 C39 0.980 1_555 1_555
-H60 C39 0.980 1_555 1_555
-H61 C39 0.980 1_555 1_555
-C40 C36 1.520 1_555 1_555
-H62 C40 1.000 1_555 1_555
-C41 C40 1.528 1_555 1_555
-H63 C41 0.980 1_555 1_555
-H64 C41 0.980 1_555 1_555
-H65 C41 0.980 1_555 1_555
-C42 C40 1.533 1_555 1_555
-H66 C42 0.980 1_555 1_555
-H67 C42 0.980 1_555 1_555
-H68 C42 0.980 1_555 1_555
-C10 C11 1.389 1_555 1_555
-C23 C24 1.397 1_555 1_555
-C35 C36 1.398 1_555 1_555
-#END
diff --git a/cell2mol/test/AFUGIS/AFUGIS.info b/cell2mol/test/AFUGIS/AFUGIS.info
deleted file mode 100644
index 9a9d1fd56..000000000
--- a/cell2mol/test/AFUGIS/AFUGIS.info
+++ /dev/null
@@ -1,384 +0,0 @@
-CIF2CELL 2.0.0
-2024-04-18 18:08
-Output for None (bis(N,N'-bis(2,6-Di-isopropylphenyl)-2,2,6,6-tetramethylheptane-3,5-di-iminato
--N,N')-(N,N'-di-isopropylformamidinato-N,N')-iron(ii))
-CIF file exported from Cambridge Structural Database.
-Database reference code: AFUGIS.
- BIBLIOGRAPHIC INFORMATION
-Ying Yu et al., J.Am.Chem.Soc. 130, 6624- (2008) 
- INPUT CELL INFORMATION
-Symmetry information:
-Triclinic crystal system.
-Space group number     : 2
-Hall symbol            : -P 1
-Hermann-Mauguin symbol : P-1
-
-Lattice parameters:
-          a           b           c 
- 10.8780000  12.7810000  15.3680000 
-      alpha        beta       gamma 
- 98.7050000  99.6050000 107.2160000 
-Representative sites :
-Atom            x           y           z 
-Fe      0.2798950   0.7213940   0.7353280
-N       0.4817800   0.7673400   0.8042500
-N       0.4085400   0.6987600   0.6549900
-C       0.5096900   0.7390600   0.7256400
-H       0.5975000   0.7472000   0.7200000
-C       0.5888900   0.8187100   0.8847500
-H       0.6697000   0.8618000   0.8663000
-C       0.5490500   0.8992700   0.9484300
-H       0.5335000   0.9580000   0.9183000
-H       0.6199000   0.9335000   1.0029000
-H       0.4680000   0.8583000   0.9652000
-C       0.6203700   0.7297400   0.9325300
-H       0.6432000   0.6768000   0.8903000
-H       0.5430000   0.6893000   0.9534000
-H       0.6950000   0.7662000   0.9844000
-C       0.4224600   0.6596500   0.5637600
-H       0.3528000   0.5848000   0.5385000
-C       0.3967500   0.7384600   0.5033000
-H       0.3085000   0.7437000   0.5027000
-H       0.4021000   0.7094000   0.4418000
-H       0.4631000   0.8130000   0.5266000
-C       0.5556000   0.6446700   0.5596800
-H       0.5730000   0.5957000   0.6000000
-H       0.6254000   0.7179000   0.5788000
-H       0.5539000   0.6108000   0.4977000
-N       0.1977700   0.8442700   0.7133100
-N       0.1497100   0.6403400   0.7996200
-C       0.0591000   0.9593600   0.7732500
-C       0.1351700   0.8733800   0.7740300
-C       0.1319800   0.8225300   0.8516300
-H       0.1265000   0.8698000   0.9038000
-C       0.1353700   0.7184300   0.8654200
-C       0.1279100   0.6976700   0.9623900
-C       0.1105900   1.0490200   0.8623600
-H       0.2063000   1.0847000   0.8718000
-H       0.0910000   1.0134000   0.9129000
-H       0.0671000   1.1058000   0.8588000
-C       0.0643800   1.0235500   0.6964800
-H       0.1564000   1.0660000   0.6986000
-H       0.0141000   1.0753000   0.7035000
-H       0.0259000   0.9703000   0.6383000
-C      -0.0870500   0.8928700   0.7655300
-H      -0.0950000   0.8554000   0.8165000
-H      -0.1207000   0.8366000   0.7088000
-H      -0.1384000   0.9443000   0.7665000
-C       0.2199000   0.6317800   0.9908300
-H       0.2239000   0.6277000   1.0544000
-H       0.3086000   0.6698000   0.9831000
-H       0.1857000   0.5558000   0.9532000
-C      -0.0133000   0.6350700   0.9692300
-H      -0.0142000   0.6302000   1.0322000
-H      -0.0435000   0.5594000   0.9314000
-H      -0.0722000   0.6757000   0.9485000
-C       0.1762200   0.8085600   1.0338000
-H       0.1857000   0.7923000   1.0944000
-H       0.1119000   0.8481000   1.0254000
-H       0.2618000   0.8557000   1.0269000
-C       0.2241600   0.8963900   0.6383500
-C       0.1374700   0.8548000   0.5525800
-C       0.1720200   0.9039500   0.4810000
-H       0.1144000   0.8766000   0.4228000
-C       0.2886100   0.9917700   0.4932300
-H       0.3098000   1.0253000   0.4442000
-C       0.3742400   1.0304900   0.5775400
-H       0.4543000   1.0905000   0.5855000
-C       0.3452800   0.9831700   0.6510100
-C       0.0088900   0.7585100   0.5355600
-H      -0.0106000   0.7474000   0.5955000
-C       0.0225100   0.6497200   0.4870800
-H      -0.0613000   0.5885000   0.4765000
-H       0.0922000   0.6316000   0.5247000
-H       0.0454000   0.6596000   0.4291000
-C      -0.1082700   0.7813800   0.4810400
-H      -0.1903000   0.7221000   0.4796000
-H      -0.0970000   0.7828000   0.4192000
-H      -0.1123000   0.8539000   0.5094000
-C       0.4450200   1.0284000   0.7412900
-H       0.4147000   0.9792000   0.7836000
-C       0.4549600   1.1482900   0.7832800
-H       0.3685000   1.1492000   0.7930000
-H       0.4833000   1.1979000   0.7424000
-H       0.5195000   1.1743000   0.8412000
-C       0.5820800   1.0258600   0.7316000
-H       0.5747000   0.9510000   0.6999000
-H       0.6403000   1.0437000   0.7916000
-H       0.6189000   1.0812000   0.6971000
-C       0.0862000   0.5223600   0.7896900
-C       0.1593100   0.4474800   0.7921400
-C       0.0920300   0.3323400   0.7789900
-H       0.1412000   0.2821000   0.7806000
-C      -0.0440000   0.2899600   0.7637900
-H      -0.0876000   0.2119000   0.7572000
-C      -0.1160700   0.3628700   0.7583600
-H      -0.2097000   0.3338000   0.7470000
-C      -0.0539100   0.4781300   0.7692300
-C       0.3086800   0.4854100   0.8059800
-H       0.3429000   0.5692000   0.8228000
-C       0.3463200   0.4484400   0.7172200
-H       0.3016000   0.4751000   0.6688000
-H       0.3193000   0.3664000   0.7017000
-H       0.4421000   0.4802000   0.7244000
-C       0.3746700   0.4406100   0.8816100
-H       0.4708000   0.4703000   0.8898000
-H       0.3451000   0.3585000   0.8653000
-H       0.3502000   0.4644000   0.9380000
-C      -0.1372900   0.5516000   0.7479400
-H      -0.0897000   0.6289000   0.7853000
-C      -0.2754600   0.5118900   0.7666300
-H      -0.2686000   0.5025000   0.8292000
-H      -0.3274000   0.4401000   0.7254000
-H      -0.3190000   0.5676000   0.7573000
-C      -0.1466400   0.5570500   0.6481700
-H      -0.0577000   0.5800000   0.6365000
-H      -0.1899000   0.6116000   0.6340000
-H      -0.1983000   0.4830000   0.6102000
-
- OUTPUT CELL INFORMATION
-Symmetry information:
-Triclinic crystal system.
-Space group number     : 2
-Hall symbol            : -P 1
-Hermann-Mauguin symbol : P-1
-
-Bravais lattice vectors :
- 10.8780000   0.0000000   0.0000000 
- -3.7828540  12.2083569   0.0000000 
- -2.5642244  -3.2295451  14.8043985 
-All sites, (cartesian coordinates):
-Atom            x           y           z 
-Fe     -1.5697763   6.4322604  10.8860888
-Fe      6.1006980   2.5465513   3.9183098
-N       0.2757902   6.7705989  11.9064375
-N       4.2551314   2.2082128   2.8979610
-N       0.1212497   6.4153917   9.6967330
-N       4.4096719   2.5634201   5.1076655
-C       0.8879480   6.6792211  10.7426637
-C       3.6429737   2.2995906   4.0617348
-H       1.8268149   6.7968117  10.6591669
-H       2.7041067   2.1820000   4.1452316
-C       1.0401875   7.1377638  13.0981916
-C       3.4907341   1.8410479   1.7062069
-H       1.8035454   7.7234070  12.8250504
-H       2.7273762   1.2554047   1.9793481
-C       0.1387715   7.9156116  14.0409357
-C       4.3921502   1.0632001   0.7634628
-H      -0.1752884   8.7299146  13.5948792
-H       4.7062100   0.2488972   1.2095194
-H       3.2045418  11.3871354   0.0429328
-H       1.3263798  -2.4083237  14.7614658
-H      -0.6309090   7.3612757  14.2892054
-H       5.1618306   1.6175360   0.5151931
-C       1.5966688   5.8972786  13.8055457
-C       2.9342528   3.0815331   0.9988528
-H       2.1535650   5.3873519  13.1803560
-H       2.3773566   3.5914598   1.6240425
-H       0.8545012   5.3361721  14.1145135
-H       3.6764204   3.6426397   0.6898850
-H       2.1375648   6.1748788  14.5734499
-H       2.3933568   2.8039329   0.2309486
-C       0.6545531   6.2325542   8.3461277
-C       3.8763685   2.7462575   6.4582708
-H       0.2447106   5.4003370   7.9721686
-H       4.2862111   3.5784747   6.8322299
-C       0.2317860   7.3899531   7.4510538
-C       4.2991356   1.5888586   7.3533447
-H      -0.7464811   7.4558627   7.4421711
-H       5.2774027   1.5229491   7.3622274
-H       0.5576129   7.2337953   6.5405833
-H       3.9733088   1.7450164   8.2638153
-H       0.6118210   8.2247157   7.7959963
-H       3.9191007   0.7540961   7.0084023
-C       2.1699792   6.0628496   8.2857258
-C       2.3609424   2.9159621   6.5186728
-H       2.4411132   5.3347911   8.8826391
-H       2.0898084   3.6440206   5.9217594
-H       2.6032173   6.8951187   8.5687859
-H       1.9277044   2.0836931   6.2356127
-H       2.4385425   5.8495198   7.3681491
-H       2.0923791   3.1292920   7.4362494
-N      -2.8714950   8.0034826  10.5601255
-N       7.4024166   0.9753291   4.2442730
-N      -2.8441724   5.2350904  11.8378931
-N       7.3750941   3.7437214   2.9665054
-C      -4.9690155   9.2149635  11.4475012
-C       9.4999371  -0.2361517   3.3568974
-C      -3.8182764   8.1627699  11.4590486
-C       8.3491980   0.8160418   3.3453499
-C      -3.8596029   7.2913622  12.6078699
-C       8.3905245   1.6874495   2.1965286
-H      -4.2318054   7.6999659  13.3802154
-H       8.7627270   1.2788458   1.4241831
-C      -3.4642920   5.9759369  12.8120226
-C       7.9952136   3.0028749   1.9923760
-C      -3.7155627   5.4093224  14.2476051
-C       8.2464843   3.5694893   0.5567934
-C      -1.1937221  -2.1865769  12.7667211
-C       5.7246437  11.1653886   2.0376774
-H      -0.3117672  -1.7814696  12.9064746
-H       4.8426888  10.7602813   1.8979239
-H      -1.4016727  -2.7846598  13.5149354
-H       5.9325943  11.7634715   1.2894631
-H      -1.8724681  -1.4818892  12.7140174
-H       6.4033897  10.4607009   2.0903811
-C      -1.1746916  -1.9618068  10.3109675
-C       5.7056132  10.9406185   4.4934310
-H      -0.3397163  -1.4504087  10.3423528
-H       4.8706380  10.4292204   4.4620457
-H      -1.9354010  -1.3526957  10.4148944
-H       6.4663226  10.3315074   4.3895042
-H      -5.0255074   9.7843500   9.4496476
-H       9.5564291  -0.8055383   5.3547509
-C       4.5904826   8.4281619  11.3332112
-C      -0.0595609   0.5506498   3.4711873
-H       4.5150475   7.8061049  12.0877914
-H       0.0158741   1.1727069   2.7166071
-H       4.5827675   7.9244098  10.4933577
-H      -0.0518459   1.0544020   4.3110408
-H       3.8348578   9.0529050  11.3475715
-H       0.6960638  -0.0740933   3.4568271
-C      -2.5385698   4.5130655  14.6686422
-C       7.0694914   4.4657462   0.1357563
-H      -0.0784070   7.4874983   0.8053593
-H       4.6093287   1.4913134  13.9990392
-H      -1.6976938   5.0021916  14.5542042
-H       6.2286154   3.9766201   0.2501943
-H      -2.5266843   3.7070023  14.1115527
-H       7.0576060   5.2718094   0.6928459
-C       5.8456223   4.6229892  14.3488672
-C      -1.3147007   4.3558226   0.4555313
-H       8.2570098   7.5897151   0.4767016
-H      -3.7260882   1.3890966  14.3276969
-H       5.9003599   3.8213565  13.7888168
-H      -1.3694382   5.1574552   1.0155817
-H       5.1043671   5.1859632  14.0419720
-H      -0.5734455   3.7928486   0.7624265
-C      -1.2284140   9.7620304   0.5003887
-C       5.7593356  -0.7832187  14.3040098
-H      -1.2191734   9.3678121   1.3975352
-H       5.7500950  -0.3890004  13.4068633
-H      -2.0561215  10.2718770   0.3760317
-H       6.5870432  -1.2930653  14.4283668
-H      -0.4581054  10.3598162   0.3982383
-H       4.9890270  -1.3810045  14.4061602
-C      -2.5893726   8.8818689   9.4503878
-C       7.1202943   0.0969429   5.3540107
-C      -3.1551240   8.6511214   8.1806145
-C       7.6860457   0.3276903   6.6237840
-C      -2.7816692   9.4823330   7.1209157
-C       7.3125908  -0.5035212   7.6834828
-H      -3.1557607   9.3363939   6.2592997
-H       7.6866823  -0.3575822   8.5450988
-C      -1.8769739  10.5149735   7.3019735
-C       6.4078955  -1.5361618   7.5024250
-H       2.1352697  -1.1256925   6.5761138
-H       2.3956519  10.1045042   8.2282847
-C       2.4747013  -1.4929587   8.5501323
-C       2.0562203  10.4717704   6.2542662
-H       3.0981737  -0.7860424   8.6679753
-H       1.4327479   9.7648541   6.1364232
-C      -1.6325684   9.9004240   9.6378115
-C       6.1634900  -0.9216123   5.1665870
-C      -4.1459232   7.5305456   7.9286437
-C       8.6768448   1.4482662   6.8757548
-H       6.4083925   7.2013318   8.8160193
-H      -1.8774709   1.7774799   5.9883792
-C      -3.4619145   6.3589668   7.2109264
-C       7.9928361   2.6198450   7.5934721
-H       6.7631161   5.6457398   7.0542959
-H      -2.2321945   3.3330720   7.7501026
-H      -2.7317475   6.0162559   7.7678679
-H       7.2626691   2.9625559   7.0365306
-H      -3.1016180   6.6668344   6.3525674
-H       7.6325396   2.3119774   8.4518311
-C       5.5108980   7.9858255   7.1215079
-C      -0.9799764   0.9929862   7.6828907
-H       4.8465157   7.2667646   7.1001895
-H      -0.3155941   1.7120471   7.7042090
-H       5.7866930   8.2028764   6.2060039
-H      -1.2557714   0.7759353   8.5983947
-H       5.1200057   8.7795856   7.5413606
-H      -0.5890841   0.1992261   7.2630379
-C       2.8326606  -2.0473122  10.9743526
-C       1.6982610  11.0261239   3.8300459
-H      -1.2023902   9.4237515  11.6007267
-H       5.7333119  -0.4449397   3.2036718
-C       2.3795898  -0.7192609  11.5959893
-C       2.1513319   9.6980726   3.2084092
-H       1.4107112  -0.7395424  11.7398880
-H       3.1202104   9.7183542   3.0645105
-H       2.6050304   0.0184195  10.9907855
-H       1.9258912   8.9603922   3.8136131
-H       2.8347440  -0.5887768  12.4534600
-H       1.6961777   9.5675885   2.3509385
-C       4.3580551  -2.0470271  10.8308980
-C       0.1728666  11.0258388   3.9735006
-H       0.8593918   9.3497887  10.3615985
-H       3.6715298  -0.3709770   4.4428000
-H       4.7700326  -2.0230027  11.7191619
-H      -0.2391110  11.0018145   3.0852367
-H       4.6377056  -1.2599973  10.3201462
-H      -0.1067840  10.2388091   4.4842523
-C      -3.0632704   3.8268178  11.6908855
-C       7.5941920   5.1519939   3.1135131
-C      -1.9910020   2.9047436  11.7271562
-C       6.5219237   6.0740681   3.0772423
-C      -2.2535965   1.5415420  11.5324784
-C       6.7845182   7.4372698   3.2719201
-H      -1.5328031   0.9229945  11.5563135
-H       6.0637247   8.0558172   3.2480850
-C       7.3439627   1.0732409  11.3074515
-C      -2.8130411   7.9055708   3.4969470
-H       7.1818697   0.1415392  11.2098906
-H      -2.6509481   8.8372725   3.5945080
-C       6.2981011   1.9808886  11.2270637
-C      -1.7671795   6.9979231   3.5773349
-H       5.4186911   1.6626793  11.0588857
-H      -0.8877695   7.3161324   3.7455128
-C       6.5103927   3.3529187  11.3879875
-C      -1.9794711   5.6258931   3.4164110
-C      -0.5451277   3.3231097  11.9320491
-C       5.0760493   5.6557020   2.8723494
-H      -0.5329781   4.2917270  12.1810591
-H       5.0638998   4.6870847   2.6233394
-C       0.2317729   3.1584212  10.6180107
-C       4.2991487   5.8203905   4.1863878
-H      -0.2313824   3.6402706   9.9011817
-H       4.7623040   5.3385412   4.9032168
-H       0.2879914   2.2069701  10.3882464
-H       4.2429302   6.7718416   4.4161521
-H       1.1351132   3.5229705  10.7243063
-H       3.3958085   5.4558413   4.0800922
-C       0.1482511   2.5319248  13.0517058
-C       4.3826705   6.4468869   1.7526927
-H       1.0606393   2.8679410  13.1729538
-H       3.4702823   6.1108708   1.6314447
-H       0.1790213   1.5821705  12.8102460
-H       4.3519004   7.3966412   1.9941525
-H      -0.3525243   2.6402476  13.8865258
-H       4.8834459   6.3385641   0.9178727
-C       5.3800511   4.3186237  11.0728018
-C      -0.8491295   4.6601881   3.7315967
-H       5.5095211   5.1416738  11.6258942
-H      -0.9785995   3.8371379   3.1785044
-C       3.9793296   3.7734696  11.3494960
-C       0.5515920   5.2053421   3.4549025
-H       3.9290302   3.4567605  12.2758072
-H       0.6018914   5.5220512   2.5285913
-H       3.7916204   3.0301858  10.7391107
-H       0.7393012   5.9486259   4.0652878
-H       3.3188829   4.4837288  11.2113710
-H       1.2120387   4.4950829   3.5930275
-C       5.5135579   4.7073709   9.5957670
-C      -0.9826363   4.2714408   5.2086315
-H       6.4241553   5.0252415   9.4229997
-H      -1.8932336   3.9535702   5.3813989
-H       4.8729560   5.4190994   9.3859887
-H      -0.3420344   3.5597123   5.4184099
-H       5.3290844   3.9259679   9.0336440
-H      -0.7981628   5.0528438   5.7707545
-
-Unit cell volume  : 1966.0612199 A^3
-Unit cell density :   0.6966479 u/A^3 =   7.8065464 g/cm^3
diff --git a/cell2mol/test/AFUGIS/Cell_AFUGIS.cell b/cell2mol/test/AFUGIS/Cell_AFUGIS.cell
deleted file mode 100644
index d29292be2..000000000
Binary files a/cell2mol/test/AFUGIS/Cell_AFUGIS.cell and /dev/null differ
diff --git a/cell2mol/test/AFUGIS/Ref_Cell_AFUGIS.cell b/cell2mol/test/AFUGIS/Ref_Cell_AFUGIS.cell
deleted file mode 100644
index b89a1379b..000000000
Binary files a/cell2mol/test/AFUGIS/Ref_Cell_AFUGIS.cell and /dev/null differ
diff --git a/cell2mol/test/AFUGIS/cell2mol.out b/cell2mol/test/AFUGIS/cell2mol.out
deleted file mode 100644
index dab3098de..000000000
--- a/cell2mol/test/AFUGIS/cell2mol.out
+++ /dev/null
@@ -1,7169 +0,0 @@
-INITIATING cell object from input
-MOLECULE.SPLIT COMPLEX: labels=['Fe', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'N', 'N', 'C', 'C', 'C', 'H', 'C', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-MOLECULE.SPLIT COMPLEX: metal_idx=[0]
-MOLECULE.SPLIT COMPLEX: rest_idx=[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114]
-SPLIT COMPLEX: rest labels: ['N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'N', 'N', 'C', 'C', 'C', 'H', 'C', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-SPLIT COMPLEX: rest coord: [[0.27579019919753023, 6.770598876137051, 11.906437505655616], [0.12124974010163969, 6.41539166917522, 9.696732983312863], [0.8879479705926445, 6.6792210869358835, 10.742663738394702], [1.8268149451561766, 6.796811746219285, 10.659166930770336], [1.0401875059100831, 7.137763784717404, 13.098191586109799], [1.803545449689763, 7.723406989007093, 12.825050433508808], [0.1387714605228756, 7.915611578810655, 14.040935683542374], [-0.17528837027350042, 8.729914571334268, 13.594879156286666], [0.640317365613114, 8.157590310663785, 14.847331270652179], [-0.6309089566084207, 7.361275726858681, 14.289205446638233], [1.5966688191867116, 5.897278609531817, 13.805545747154529], [2.153565044628303, 5.3873518886428595, 13.180355997867819], [0.8545012093395581, 5.3361720516850975, 14.11451354416172], [2.137564783456984, 6.17487879449407, 14.573449898125444], [0.6545531119699874, 6.23255423480335, 8.346127706793174], [0.24471055908187878, 5.400337034501807, 7.972168600305314], [0.23178602048432184, 7.389953136615566, 7.451053772578764], [-0.746481099569277, 7.45586265358755, 7.442171133469789], [0.5576128581370496, 7.233795311928824, 6.540583263908799], [0.611820957960383, 8.224715654744688, 7.795996257977303], [2.169979219795736, 6.062849593309991, 8.28572576085214], [2.441113249187277, 5.334791098788726, 8.88263910897528], [2.6032172540233676, 6.895118662600949, 8.568785860458153], [2.438542512676436, 5.849519753835242, 7.368149140894994], [-2.8714949665408436, 8.003482602576462, 10.560125504705262], [-2.8441724499056082, 5.235090350103574, 11.837893140531355], [-4.9690154995408005, 9.214963457486714, 11.447501151691892], [-3.818276351843621, 8.162769890305661, 11.45904858253356], [-3.859602863397288, 7.29136224252908, 12.607869907294363], [-4.2318053976680385, 7.699965901503668, 13.380215377819765], [-3.464292001802952, 5.9759368671051565, 12.812022562815644], [-3.7155626757688953, 5.409322387819413, 14.247605086811198], [-4.976576002884186, 10.02177996630838, 12.76672110335987], [-4.094621130395387, 10.42688723271429, 12.906474625341081], [-5.18452666731574, 9.423697084527873, 13.51493540430589], [-5.6553220313120285, 10.726467648919503, 12.714017444646618], [-4.957545545967844, 10.246550063188753, 10.310967477698505], [-4.122570291976609, 10.757948175808544, 10.342352802550218], [-5.718254933382505, 10.855661123387634, 10.414894355273516], [-5.025507436303885, 9.784349996470004, 9.449647572098202], [-6.287517427788003, 8.428161898905424, 11.33321119515641], [-6.362952508909953, 7.8061048525469285, 12.08779138746386], [-6.2952324845995555, 7.924409754063241, 10.493357667402798], [-7.0431422041978, 9.052905032937463, 11.34757146171592], [-2.5385697514105847, 4.513065491514844, 14.668642180576628], [-2.6426314536618287, 4.257953211770364, 15.609757794172559], [-1.6976938038784497, 5.002191602800343, 14.554204180055995], [-2.526684343259391, 3.707002321207606, 14.11155266445873], [-5.032377693440955, 4.622989160319778, 14.348867172653518], [-5.18521460641862, 4.360170005740514, 15.281100147140473], [-4.977640125130726, 3.8213564896617345, 13.788816776832626], [-5.77363287726336, 5.1859631696500985, 14.041971991438421], [-3.7926384362690753, 6.53248526133906, 15.304787184764407], [-3.783397790864689, 6.138266944189581, 16.20193373477091], [-4.620345956381794, 7.042331870272733, 15.180430237238754], [-3.0223297830425797, 7.1302710646421295, 15.202636835011191], [-2.589372631974043, 8.88186886441453, 9.45038779202395], [-3.155124027638787, 8.651121388654515, 8.180614531395934], [-2.781669215375479, 9.482332968114358, 7.1209156856951825], [-3.1557606585653852, 9.336393934718625, 6.259299692124581], [-1.8769738940462195, 10.514973529782747, 7.301973479533129], [-1.6475842437302082, 11.082664332602828, 6.576113820344699], [-1.30815261988779, 10.715398157269735, 8.550132318329306], [-0.6846802318960421, 11.42231447263091, 8.667975330508378], [-1.6325684190358443, 9.900424030553602, 9.637811477223329], [-4.145923161028035, 7.530545565628613, 7.928643668671335], [-4.469607485356423, 7.201331786042287, 8.816019315657966], [-3.4619145197742087, 6.358966771706244, 7.2109264286661325], [-4.114883886504575, 5.645739752792033, 7.054295892377868], [-2.7317475088508196, 6.016255857859944, 7.767867900798883], [-3.1016179649485567, 6.666834363915665, 6.352567402768821], [-5.36710199552443, 7.985825487178918, 7.121507861635782], [-6.031484270118484, 7.2667646380829485, 7.100189527774241], [-5.091306950008788, 8.20287642463016, 6.206003857470729], [-5.7579943086311625, 8.779585626122248, 7.541360603520012], [-0.9501933638880908, 10.16104467672049, 10.974352575153809], [-1.2023902446833206, 9.423751465318684, 11.600726676321715], [-1.4032641875177294, 11.4890959795618, 11.595989268796929], [-2.372142725974976, 11.468814405650006, 11.73988802236233], [-1.177823557763046, 12.226776367738957, 10.990785457505412], [-0.9481099771953216, 11.619580087414127, 12.453460030783342], [0.5752010997774051, 10.161329742612594, 10.83089795354386], [0.8593918206929738, 9.349788729367747, 10.361598520619664], [0.9871786800896709, 10.185354121132178, 11.719161864441386], [0.8548516645913742, 10.948359517623949, 10.32014620477778], [-3.0632703722252486, 3.826817792038119, 11.690885463277814], [-1.9910020381702735, 2.9047436455304143, 11.727156239639463], [-2.2535965230799184, 1.5415419562321557, 11.532478399167754], [-1.5328030818756773, 0.9229945404212754, 11.556313480776838], [-3.534037301435448, 1.0732408788679009, 11.307451541740381], [-3.6961302830589924, 0.14153924553487807, 11.209890555526803], [-4.579898904434783, 1.980888606862536, 11.227063657804155], [-5.4593088906563825, 1.6626793058825409, 11.058885690674224], [-4.367607290321937, 3.3529186618749702, 11.387987469661757], [-0.5451276945197765, 3.3231097162854977, 11.932049115086494], [-0.5329781218535645, 4.291726987709393, 12.1810590981081], [0.23177289557533665, 3.158421189106582, 10.61801070289875], [-0.2313824043584083, 3.640270557837554, 9.901181726804445], [0.287991436748235, 2.206970133503978, 10.38824643794659], [1.1351131627427526, 3.522970468649253, 10.724306284236155], [0.14825108962755795, 2.5319248313551186, 13.051705774772827], [1.0606392978103512, 2.8679409716384363, 13.17295379861034], [0.17902126786877925, 1.5821705314242274, 12.810246034993849], [-0.35252428091539345, 2.6402475910460272, 13.886525807031354], [-5.497948872234446, 4.318623655437963, 11.072801825278285], [-5.368478887008165, 5.1416738339720744, 11.625894153797146], [-6.898670356230765, 3.773469606471234, 11.349496033522865], [-6.948969799579968, 3.456760496980272, 12.275807248603838], [-7.0863796182244565, 3.0301858138276714, 10.739110682751114], [-7.559117056027739, 4.483728822641979, 11.2113709953783], [-5.3644420558962524, 4.707370917705764, 9.595766985440846], [-4.453844735101525, 5.025241499063446, 9.422999654771276], [-6.005043958917237, 5.419099438350442, 9.38598865848388], [-5.548915599568568, 3.925967921463, 9.033643973827859]]
-SPLIT COMPLEX: rest indices: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114]
-SPLIT COMPLEX: rest radii: [0.71, 0.71, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.71, 0.71, 0.73, 0.73, 0.73, 0.31, 0.73, 0.73, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.73, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.73, 0.73, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.73, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.73, 0.73, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31]
-SPLIT COMPLEX: splitting species with 114 atoms in block
-labels=['N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'N', 'N', 'C', 'C', 'C', 'H', 'C', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H'] 114
-indices=None
-SPLIT COMPLEX: received 2 blocks
-PREPARING BLOCK: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23]
-CREATING LIGAND: H15-C7-N2
-PREPARING BLOCK: [24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113]
-CREATING LIGAND: H53-C35-N2
-GETREFS: found 1 reference molecules
-GETREFS: ['H68-C42-N4-Fe']
-GETREFS: [------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 115
- Formula                      = H68-C42-N4-Fe
- Has Adjacency Matrix         = YES
- Number of Ligands            = 2
- Number of Metals             = 1
----------------------------------------------------
-]
-LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23]
-LIGAND.SPLIT_LIGAND: conn_idx=[0, 1, 2]
-LIGAND.SPLIT_LIGAND: conn_labels=['N', 'N', 'C']
-LIGAND.SPLIT_LIGAND: conn_coord=[[0.27579019919753023, 6.770598876137051, 11.906437505655616], [0.12124974010163969, 6.41539166917522, 9.696732983312863], [0.8879479705926445, 6.6792210869358835, 10.742663738394702]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.71, 0.71, 0.73]
-labels=['N', 'N', 'C'] 3
-indices=None
-blocklist=[[0, 1, 2]]
-LIGAND.SPLIT_LIGAND: block=[0, 1, 2]
-Entering COORD_CORR_NONHAPTIC:
-	mconnec=1 in atom idx=0, label=N
-	evaluating coordination with metal 
-------------- Cell2mol METAL Object --------------
- Version                      = 0.1
- Type                         = atom
- Sub-Type                     = metal
- Label                        = Fe
- Atomic Number                = 26
- Index in Molecule            = 0
- Metal Adjacency (mconnec)    = 5
- Regular Adjacencies (connec) = 5
-----------------------------------------------------
-
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 24
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([ 0.2757902 ,  6.77059888, 11.90643751]) and tgt.coord=[-1.5697763476812405, 6.432260421618679, 10.886088751207625]
-ADD_ATOM: Chosen Metal index 0. H is added at site 0
-	connectivity verified for atom with label N and ligand index 0
-	mconnec=1 in atom idx=1, label=N
-	evaluating coordination with metal 
-------------- Cell2mol METAL Object --------------
- Version                      = 0.1
- Type                         = atom
- Sub-Type                     = metal
- Label                        = Fe
- Atomic Number                = 26
- Index in Molecule            = 0
- Metal Adjacency (mconnec)    = 5
- Regular Adjacencies (connec) = 5
-----------------------------------------------------
-
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 24
-ADD_ATOM: site= 1
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([0.12124974, 6.41539167, 9.69673298]) and tgt.coord=[-1.5697763476812405, 6.432260421618679, 10.886088751207625]
-ADD_ATOM: Chosen Metal index 0. H is added at site 1
-	connectivity verified for atom with label N and ligand index 1
-	mconnec=1 in atom idx=2, label=C
-	evaluating coordination with metal 
-------------- Cell2mol METAL Object --------------
- Version                      = 0.1
- Type                         = atom
- Sub-Type                     = metal
- Label                        = Fe
- Atomic Number                = 26
- Index in Molecule            = 0
- Metal Adjacency (mconnec)    = 5
- Regular Adjacencies (connec) = 5
-----------------------------------------------------
-
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 24
-ADD_ATOM: site= 2
-ADD_ATOM: target ligand atom  C
-ADD_ATOM: evaluating apos=array([ 0.88794797,  6.67922109, 10.74266374]) and tgt.coord=[-1.5697763476812405, 6.432260421618679, 10.886088751207625]
-ADD_ATOM: Chosen Metal index 0. H was added at site 2 but RESET due to connec=3
-	correcting mconnec of atom with label C and ligand index 2
-ATOM.RESET_MCONN: resetting mconnec (and connec) for atom self.label='C'
-ATOM.RESET_MCONN: resetting mconnec (and connec) for atom self.label='C' in ligadn lig_idx=2
-ATOM.RESET_MCONN: updating ligand atoms and madjnum
-ATOM.RESET_MCONN: lig.natoms=24
-ATOM.RESET_MCONN: lig.labels=['N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-ATOM.RESET_MCONN: initial lig.madjnum=array([1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
-       0, 0]) 24
-ATOM.RESET_MCONN: updating ligand atoms and adjnum
-ATOM.RESET_MCONN: initial lig.adjnum=array([3, 3, 4, 1, 4, 1, 4, 1, 1, 1, 4, 1, 1, 1, 4, 1, 4, 1, 1, 1, 4, 1,
-       1, 1]) 24
-ATOM.RESET_MCONN: final lig.madjnum=array([1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
-       0, 0])
-ATOM.RESET_MCONN: final lig.adjnum=array([3, 3, 3, 1, 4, 1, 4, 1, 1, 1, 4, 1, 1, 1, 4, 1, 4, 1, 1, 1, 4, 1,
-       1, 1])
-ATOM.RESET_MCONN: resetting mconnec (and connec) for atom self.label='C' in molecule mol_idx=3 with metal met_idx=0
-ATOM.RESET_MCONN: updating molecule atoms and madjnum
-ATOM.RESET_MCONN: mol.natoms=115
-ATOM.RESET_MCONN: mol.labels=['Fe', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'N', 'N', 'C', 'C', 'C', 'H', 'C', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-ATOM.RESET_MCONN: initial mol.madjnum=array([5, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
-       0, 0, 0, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
-       0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
-       0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
-       0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
-       0, 0, 0, 0, 0]) 115
-ATOM.RESET_MCONN: initial mol.madjmat=array([[0, 1, 1, ..., 0, 0, 0],
-       [1, 0, 0, ..., 0, 0, 0],
-       [1, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]]) (115, 115)
-ATOM.RESET_MCONN: updating molecule atoms and adjnum
-ATOM.RESET_MCONN: initial mol.adjnum=array([5, 3, 3, 4, 1, 4, 1, 4, 1, 1, 1, 4, 1, 1, 1, 4, 1, 4, 1, 1, 1, 4,
-       1, 1, 1, 3, 3, 4, 3, 3, 1, 3, 4, 4, 1, 1, 1, 4, 1, 1, 1, 4, 1, 1,
-       1, 4, 1, 1, 1, 4, 1, 1, 1, 4, 1, 1, 1, 3, 3, 3, 1, 3, 1, 3, 1, 3,
-       4, 1, 4, 1, 1, 1, 4, 1, 1, 1, 4, 1, 4, 1, 1, 1, 4, 1, 1, 1, 3, 3,
-       3, 1, 3, 1, 3, 1, 3, 4, 1, 4, 1, 1, 1, 4, 1, 1, 1, 4, 1, 4, 1, 1,
-       1, 4, 1, 1, 1]) 115
-ATOM.RESET_MCONN: initial mol.adjmat=array([[0, 1, 1, ..., 0, 0, 0],
-       [1, 0, 0, ..., 0, 0, 0],
-       [1, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]]) (115, 115)
-ATOM.RESET_MCONN: final mol.madjnum=array([5, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
-       0, 0, 0, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
-       0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
-       0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
-       0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
-       0, 0, 0, 0, 0])
-ATOM.RESET_MCONN: final mol.madjmat=array([[0, 1, 1, ..., 0, 0, 0],
-       [1, 0, 0, ..., 0, 0, 0],
-       [1, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-ATOM.RESET_MCONN: final mol.adjnum=array([5, 3, 3, 3, 1, 4, 1, 4, 1, 1, 1, 4, 1, 1, 1, 4, 1, 4, 1, 1, 1, 4,
-       1, 1, 1, 3, 3, 4, 3, 3, 1, 3, 4, 4, 1, 1, 1, 4, 1, 1, 1, 4, 1, 1,
-       1, 4, 1, 1, 1, 4, 1, 1, 1, 4, 1, 1, 1, 3, 3, 3, 1, 3, 1, 3, 1, 3,
-       4, 1, 4, 1, 1, 1, 4, 1, 1, 1, 4, 1, 4, 1, 1, 1, 4, 1, 1, 1, 3, 3,
-       3, 1, 3, 1, 3, 1, 3, 4, 1, 4, 1, 1, 1, 4, 1, 1, 1, 4, 1, 4, 1, 1,
-       1, 4, 1, 1, 1])
-ATOM.RESET_MCONN: final mol.adjmat=array([[0, 1, 1, ..., 0, 0, 0],
-       [1, 0, 0, ..., 0, 0, 0],
-       [1, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 3
- Formula                      = C-N2
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-GROUP.SPLIT_GROUP: conn_idx=[0, 1]
-GROUP.SPLIT_GROUP: conn_labels=['N', 'N']
-GROUP.SPLIT_GROUP: conn_coord=[[0.27579019919753023, 6.770598876137051, 11.906437505655616], [0.12124974010163969, 6.41539166917522, 9.696732983312863]]
-GROUP.SPLIT_GROUP: conn_radii=[0.71, 0.71]
-labels=['N', 'N'] 2
-indices=None
-blocklist=[[1], [0]]
-GROUP.SPLIT_GROUP: block=[1]
-Entering COORD_CORR_NONHAPTIC:
-	mconnec=1 in atom idx=0, label=N
-	evaluating coordination with metal 
-------------- Cell2mol METAL Object --------------
- Version                      = 0.1
- Type                         = atom
- Sub-Type                     = metal
- Label                        = Fe
- Atomic Number                = 26
- Index in Molecule            = 0
- Metal Adjacency (mconnec)    = 5
- Regular Adjacencies (connec) = 5
- Coordination Sphere Formula  = N4
-----------------------------------------------------
-
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 24
-ADD_ATOM: site= 1
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([0.12124974, 6.41539167, 9.69673298]) and tgt.coord=[-1.5697763476812405, 6.432260421618679, 10.886088751207625]
-ADD_ATOM: Chosen Metal index 0. H is added at site 1
-	connectivity verified for atom with label N and ligand index 1
-GROUP.SPLIT_GROUP: block=[0]
-Entering COORD_CORR_NONHAPTIC:
-	mconnec=1 in atom idx=0, label=N
-	evaluating coordination with metal 
-------------- Cell2mol METAL Object --------------
- Version                      = 0.1
- Type                         = atom
- Sub-Type                     = metal
- Label                        = Fe
- Atomic Number                = 26
- Index in Molecule            = 0
- Metal Adjacency (mconnec)    = 5
- Regular Adjacencies (connec) = 5
- Coordination Sphere Formula  = N4
-----------------------------------------------------
-
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 24
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([ 0.2757902 ,  6.77059888, 11.90643751]) and tgt.coord=[-1.5697763476812405, 6.432260421618679, 10.886088751207625]
-ADD_ATOM: Chosen Metal index 0. H is added at site 0
-	connectivity verified for atom with label N and ligand index 0
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_group
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_group
- Number of Metals             = 1
----------------------------------------------------
-]
-LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89]
-LIGAND.SPLIT_LIGAND: conn_idx=[0, 1]
-LIGAND.SPLIT_LIGAND: conn_labels=['N', 'N']
-LIGAND.SPLIT_LIGAND: conn_coord=[[-2.8714949665408436, 8.003482602576462, 10.560125504705262], [-2.8441724499056082, 5.235090350103574, 11.837893140531355]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.71, 0.71]
-labels=['N', 'N'] 2
-indices=None
-blocklist=[[1], [0]]
-LIGAND.SPLIT_LIGAND: block=[1]
-Entering COORD_CORR_NONHAPTIC:
-	mconnec=1 in atom idx=0, label=N
-	evaluating coordination with metal 
-------------- Cell2mol METAL Object --------------
- Version                      = 0.1
- Type                         = atom
- Sub-Type                     = metal
- Label                        = Fe
- Atomic Number                = 26
- Index in Molecule            = 0
- Metal Adjacency (mconnec)    = 5
- Regular Adjacencies (connec) = 5
- Coordination Sphere Formula  = N4
-----------------------------------------------------
-
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 90
-ADD_ATOM: site= 1
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([-2.84417245,  5.23509035, 11.83789314]) and tgt.coord=[-1.5697763476812405, 6.432260421618679, 10.886088751207625]
-ADD_ATOM: Chosen Metal index 0. H is added at site 1
-	connectivity verified for atom with label N and ligand index 1
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: block=[0]
-Entering COORD_CORR_NONHAPTIC:
-	mconnec=1 in atom idx=0, label=N
-	evaluating coordination with metal 
-------------- Cell2mol METAL Object --------------
- Version                      = 0.1
- Type                         = atom
- Sub-Type                     = metal
- Label                        = Fe
- Atomic Number                = 26
- Index in Molecule            = 0
- Metal Adjacency (mconnec)    = 5
- Regular Adjacencies (connec) = 5
- Coordination Sphere Formula  = N4
-----------------------------------------------------
-
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 90
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([-2.87149497,  8.0034826 , 10.5601255 ]) and tgt.coord=[-1.5697763476812405, 6.432260421618679, 10.886088751207625]
-ADD_ATOM: Chosen Metal index 0. H is added at site 0
-	connectivity verified for atom with label N and ligand index 0
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-]
-LIGAND.Get_denticity: checking connectivity of ligand H15-C7-N2
-LIGAND.Get_denticity: initial connectivity is 2
-LIGAND.Get_denticity: final connectivity is 2
-LIGAND.Get_denticity: checking connectivity of ligand H53-C35-N2
-LIGAND.Get_denticity: initial connectivity is 2
-LIGAND.Get_denticity: final connectivity is 2
-coord_group=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_group
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_group
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-]
-self.coord_nr=4
-N [0.12124974010163969, 6.41539166917522, 9.696732983312863]
-N [0.27579019919753023, 6.770598876137051, 11.906437505655616]
-N [-2.8441724499056082, 5.235090350103574, 11.837893140531355]
-N [-2.8714949665408436, 8.003482602576462, 10.560125504705262]
-symbols=['Fe', 'N', 'N', 'N', 'N']
-positions=[[-1.5697763476812405, 6.432260421618679, 10.886088751207625], [0.12124974010163969, 6.41539166917522, 9.696732983312863], [0.27579019919753023, 6.770598876137051, 11.906437505655616], [-2.8441724499056082, 5.235090350103574, 11.837893140531355], [-2.8714949665408436, 8.003482602576462, 10.560125504705262]]
-4
-[[1, 2], [1, 3], [1, 4], [1, 5]]
-Fe [-1.5697763476812405, 6.432260421618679, 10.886088751207625]
-N [0.12124974010163969, 6.41539166917522, 9.696732983312863]
-N [0.27579019919753023, 6.770598876137051, 11.906437505655616]
-N [-2.8441724499056082, 5.235090350103574, 11.837893140531355]
-N [-2.8714949665408436, 8.003482602576462, 10.560125504705262]
-
-The number of coordinating points (including the mid point of haptic ligands) : 4
-{'Tetrahedral': 8.276, 'Square planar': 19.187, 'Seesaw': 6.91}
-The most likely geometry : 'Seesaw' with deviation value 6.91
-The type of hapticity : []
-
-self.coord_geometry='Seesaw' self.geom_deviation=6.91
-[1.357, 1.426, 1.281, 1.356]
-1.355
-self.rel_metal_radius=1.027
-SAVING cell2mol CELL object to /Users/ycho/cell2mol/cell2mol/test/AFUGIS/Ref_Cell_AFUGIS.cell
-ENTERING cell2mol with debug=2
-
-##################
-Checking Missing H
-##################
-Not a Single Molecule has Missing H atoms (apparently)
-CLASSIFY_FRAGMENTS. 38 Blocks sorted as (Molec, Frag, H): 0 20 18
-
-##############################################
-FRAG_RECONSTRUCT. 20 molecules submitted to SEQUENTIAL with Heavy
-##############################################
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 3
- Formula                      = H2-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 2
- Formula                      = H-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 2
- Formula                      = H-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 8
- Formula                      = H5-C3
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 8
- Formula                      = H5-C3
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 3
- Formula                      = H2-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 15
- Formula                      = H9-C6
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 15
- Formula                      = H9-C6
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 63
- Formula                      = H31-C27-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 78
- Formula                      = H40-C33-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 78
- Formula                      = H40-C33-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 82
- Formula                      = H43-C34-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 82
- Formula                      = H43-C34-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 82
- Formula                      = H43-C34-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 15
- Formula                      = H9-C6
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 82
- Formula                      = H43-C34-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 3
- Formula                      = H2-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 82
- Formula                      = H43-C34-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 8
- Formula                      = H5-C3
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 90
- Formula                      = H48-C37-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 90
- Formula                      = H48-C37-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 8
- Formula                      = H5-C3
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 90
- Formula                      = H48-C37-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 3
- Formula                      = H2-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 90
- Formula                      = H48-C37-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 15
- Formula                      = H9-C6
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 90
- Formula                      = H48-C37-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 90
- Formula                      = H48-C37-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 94
- Formula                      = H51-C38-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 94
- Formula                      = H51-C38-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 94
- Formula                      = H51-C38-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 94
- Formula                      = H51-C38-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 15
- Formula                      = H9-C6
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 94
- Formula                      = H51-C38-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 3
- Formula                      = H2-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 94
- Formula                      = H51-C38-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 8
- Formula                      = H5-C3
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 94
- Formula                      = H51-C38-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 2
- Formula                      = H-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 96
- Formula                      = H52-C39-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 96
- Formula                      = H52-C39-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 2
- Formula                      = H-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 96
- Formula                      = H52-C39-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 8
- Formula                      = H5-C3
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 96
- Formula                      = H52-C39-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 3
- Formula                      = H2-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 96
- Formula                      = H52-C39-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 15
- Formula                      = H9-C6
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 96
- Formula                      = H52-C39-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 96
- Formula                      = H52-C39-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 99
- Formula                      = H54-C40-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 99
- Formula                      = H54-C40-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 99
- Formula                      = H54-C40-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 99
- Formula                      = H54-C40-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 15
- Formula                      = H9-C6
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 99
- Formula                      = H54-C40-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 3
- Formula                      = H2-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 99
- Formula                      = H54-C40-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 8
- Formula                      = H5-C3
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 99
- Formula                      = H54-C40-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 2
- Formula                      = H-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 99
- Formula                      = H54-C40-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 99
- Formula                      = H54-C40-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 99
- Formula                      = H54-C40-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 3
- Formula                      = H2-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 102
- Formula                      = H56-C41-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 102
- Formula                      = H56-C41-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 3
- Formula                      = H2-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 102
- Formula                      = H56-C41-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 102
- Formula                      = H56-C41-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 102
- Formula                      = H56-C41-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 2
- Formula                      = H-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 102
- Formula                      = H56-C41-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 8
- Formula                      = H5-C3
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 102
- Formula                      = H56-C41-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 3
- Formula                      = H2-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 102
- Formula                      = H56-C41-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 102
- Formula                      = H56-C41-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 106
- Formula                      = H59-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 106
- Formula                      = H59-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 106
- Formula                      = H59-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 106
- Formula                      = H59-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 3
- Formula                      = H2-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 106
- Formula                      = H59-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 8
- Formula                      = H5-C3
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 106
- Formula                      = H59-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 2
- Formula                      = H-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 106
- Formula                      = H59-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 106
- Formula                      = H59-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 106
- Formula                      = H59-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 3
- Formula                      = H2-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 3
- Formula                      = H2-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 106
- Formula                      = H59-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 106
- Formula                      = H59-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 2
- Formula                      = H-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 2
- Formula                      = H-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 8
- Formula                      = H5-C3
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 8
- Formula                      = H5-C3
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 3
- Formula                      = H2-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 3
- Formula                      = H2-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = H3-C
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 15
- Formula                      = H9-C6
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 74
- Formula                      = H37-C32-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 78
- Formula                      = H40-C33-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 82
- Formula                      = H43-C34-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 85
- Formula                      = H45-C35-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 93
- Formula                      = H50-C38-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 95
- Formula                      = H51-C39-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 99
- Formula                      = H54-C40-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 103
- Formula                      = H57-C41-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 106
- Formula                      = H59-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-FRAG_RECONSTRUCT. 0 molecules and 2 fragments out of SEQUENTIAL with Heavy
-FRAG_RECONSTRUCT. 20 molecules submitted to sequential with All
-H59-C42-N4-Fe Rec. Fragment ['Fe', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'N', 'N', 'C', 'C', 'C', 'H', 'C', 'C', 'C', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'C', 'C', 'C', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H']
-H59-C42-N4-Fe Rec. Fragment ['Fe', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'N', 'N', 'C', 'C', 'C', 'H', 'C', 'C', 'C', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'C', 'C', 'C', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H']
-H H ['H']
-H H ['H']
-H H ['H']
-H H ['H']
-H H ['H']
-H H ['H']
-H H ['H']
-H H ['H']
-H H ['H']
-H H ['H']
-H H ['H']
-H H ['H']
-H H ['H']
-H H ['H']
-H H ['H']
-H H ['H']
-H H ['H']
-H H ['H']
-sublist 2 ['H59-C42-N4-Fe', 'H']
-list1 2 ['H59-C42-N4-Fe', 'H59-C42-N4-Fe']
-list2 18 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H59-C42-N4-Fe']
-keeplist2 17 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 106
- Formula                      = H59-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H59-C42-N4-Fe', 'H']
-list1 2 ['H59-C42-N4-Fe', 'H59-C42-N4-Fe']
-list2 18 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H59-C42-N4-Fe']
-keeplist2 17 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 106
- Formula                      = H59-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H59-C42-N4-Fe', 'H']
-list1 2 ['H59-C42-N4-Fe', 'H59-C42-N4-Fe']
-list2 18 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H59-C42-N4-Fe']
-keeplist2 17 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 107
- Formula                      = H60-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-sublist 2 ['H60-C42-N4-Fe', 'H']
-list1 2 ['H60-C42-N4-Fe', 'H59-C42-N4-Fe']
-list2 17 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H59-C42-N4-Fe']
-keeplist2 16 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 107
- Formula                      = H60-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H60-C42-N4-Fe', 'H']
-list1 2 ['H60-C42-N4-Fe', 'H59-C42-N4-Fe']
-list2 17 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H59-C42-N4-Fe']
-keeplist2 16 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 108
- Formula                      = H61-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-sublist 2 ['H61-C42-N4-Fe', 'H']
-list1 2 ['H61-C42-N4-Fe', 'H59-C42-N4-Fe']
-list2 16 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H59-C42-N4-Fe']
-keeplist2 15 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 108
- Formula                      = H61-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H61-C42-N4-Fe', 'H']
-list1 2 ['H61-C42-N4-Fe', 'H59-C42-N4-Fe']
-list2 16 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H59-C42-N4-Fe']
-keeplist2 15 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 108
- Formula                      = H61-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H61-C42-N4-Fe', 'H']
-list1 2 ['H61-C42-N4-Fe', 'H59-C42-N4-Fe']
-list2 16 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H59-C42-N4-Fe']
-keeplist2 15 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 109
- Formula                      = H62-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-sublist 2 ['H62-C42-N4-Fe', 'H']
-list1 2 ['H62-C42-N4-Fe', 'H59-C42-N4-Fe']
-list2 15 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H59-C42-N4-Fe']
-keeplist2 14 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 109
- Formula                      = H62-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H62-C42-N4-Fe', 'H']
-list1 2 ['H62-C42-N4-Fe', 'H59-C42-N4-Fe']
-list2 15 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H59-C42-N4-Fe']
-keeplist2 14 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 109
- Formula                      = H62-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H62-C42-N4-Fe', 'H']
-list1 2 ['H62-C42-N4-Fe', 'H59-C42-N4-Fe']
-list2 15 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H59-C42-N4-Fe']
-keeplist2 14 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 110
- Formula                      = H63-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-sublist 2 ['H63-C42-N4-Fe', 'H']
-list1 2 ['H63-C42-N4-Fe', 'H59-C42-N4-Fe']
-list2 14 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H59-C42-N4-Fe']
-keeplist2 13 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 110
- Formula                      = H63-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H63-C42-N4-Fe', 'H']
-list1 2 ['H63-C42-N4-Fe', 'H59-C42-N4-Fe']
-list2 14 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H59-C42-N4-Fe']
-keeplist2 13 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 110
- Formula                      = H63-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H63-C42-N4-Fe', 'H']
-list1 2 ['H63-C42-N4-Fe', 'H59-C42-N4-Fe']
-list2 14 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H59-C42-N4-Fe']
-keeplist2 13 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 110
- Formula                      = H63-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H63-C42-N4-Fe', 'H']
-list1 2 ['H63-C42-N4-Fe', 'H59-C42-N4-Fe']
-list2 14 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H59-C42-N4-Fe']
-keeplist2 13 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 111
- Formula                      = H64-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-sublist 2 ['H64-C42-N4-Fe', 'H']
-list1 2 ['H64-C42-N4-Fe', 'H59-C42-N4-Fe']
-list2 13 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H59-C42-N4-Fe']
-keeplist2 12 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 111
- Formula                      = H64-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H64-C42-N4-Fe', 'H']
-list1 2 ['H64-C42-N4-Fe', 'H59-C42-N4-Fe']
-list2 13 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H59-C42-N4-Fe']
-keeplist2 12 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 111
- Formula                      = H64-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H64-C42-N4-Fe', 'H']
-list1 2 ['H64-C42-N4-Fe', 'H59-C42-N4-Fe']
-list2 13 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H59-C42-N4-Fe']
-keeplist2 12 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 111
- Formula                      = H64-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H64-C42-N4-Fe', 'H']
-list1 2 ['H64-C42-N4-Fe', 'H59-C42-N4-Fe']
-list2 13 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H59-C42-N4-Fe']
-keeplist2 12 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 111
- Formula                      = H64-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H64-C42-N4-Fe', 'H']
-list1 2 ['H64-C42-N4-Fe', 'H59-C42-N4-Fe']
-list2 13 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H59-C42-N4-Fe']
-keeplist2 12 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 112
- Formula                      = H65-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-sublist 2 ['H65-C42-N4-Fe', 'H']
-list1 2 ['H65-C42-N4-Fe', 'H59-C42-N4-Fe']
-list2 12 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H59-C42-N4-Fe']
-keeplist2 11 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 112
- Formula                      = H65-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H65-C42-N4-Fe', 'H']
-list1 2 ['H65-C42-N4-Fe', 'H59-C42-N4-Fe']
-list2 12 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H59-C42-N4-Fe']
-keeplist2 11 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 112
- Formula                      = H65-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H65-C42-N4-Fe', 'H']
-list1 2 ['H65-C42-N4-Fe', 'H59-C42-N4-Fe']
-list2 12 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H59-C42-N4-Fe']
-keeplist2 11 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 112
- Formula                      = H65-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H65-C42-N4-Fe', 'H']
-list1 2 ['H65-C42-N4-Fe', 'H59-C42-N4-Fe']
-list2 12 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H59-C42-N4-Fe']
-keeplist2 11 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 112
- Formula                      = H65-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H65-C42-N4-Fe', 'H']
-list1 2 ['H65-C42-N4-Fe', 'H59-C42-N4-Fe']
-list2 12 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H59-C42-N4-Fe']
-keeplist2 11 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 112
- Formula                      = H65-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H65-C42-N4-Fe', 'H']
-list1 2 ['H65-C42-N4-Fe', 'H59-C42-N4-Fe']
-list2 12 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H59-C42-N4-Fe']
-keeplist2 11 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 113
- Formula                      = H66-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-sublist 2 ['H66-C42-N4-Fe', 'H']
-list1 2 ['H66-C42-N4-Fe', 'H59-C42-N4-Fe']
-list2 11 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H59-C42-N4-Fe']
-keeplist2 10 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 113
- Formula                      = H66-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H66-C42-N4-Fe', 'H']
-list1 2 ['H66-C42-N4-Fe', 'H59-C42-N4-Fe']
-list2 11 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H59-C42-N4-Fe']
-keeplist2 10 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 113
- Formula                      = H66-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H66-C42-N4-Fe', 'H']
-list1 2 ['H66-C42-N4-Fe', 'H59-C42-N4-Fe']
-list2 11 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H59-C42-N4-Fe']
-keeplist2 10 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 113
- Formula                      = H66-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H66-C42-N4-Fe', 'H']
-list1 2 ['H66-C42-N4-Fe', 'H59-C42-N4-Fe']
-list2 11 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H59-C42-N4-Fe']
-keeplist2 10 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 113
- Formula                      = H66-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H66-C42-N4-Fe', 'H']
-list1 2 ['H66-C42-N4-Fe', 'H59-C42-N4-Fe']
-list2 11 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H59-C42-N4-Fe']
-keeplist2 10 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 113
- Formula                      = H66-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H66-C42-N4-Fe', 'H']
-list1 2 ['H66-C42-N4-Fe', 'H59-C42-N4-Fe']
-list2 11 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H59-C42-N4-Fe']
-keeplist2 10 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 113
- Formula                      = H66-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H66-C42-N4-Fe', 'H']
-list1 2 ['H66-C42-N4-Fe', 'H59-C42-N4-Fe']
-list2 11 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H59-C42-N4-Fe']
-keeplist2 10 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 114
- Formula                      = H67-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-sublist 2 ['H67-C42-N4-Fe', 'H']
-list1 2 ['H67-C42-N4-Fe', 'H59-C42-N4-Fe']
-list2 10 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H59-C42-N4-Fe']
-keeplist2 9 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 114
- Formula                      = H67-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H67-C42-N4-Fe', 'H']
-list1 2 ['H67-C42-N4-Fe', 'H59-C42-N4-Fe']
-list2 10 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H59-C42-N4-Fe']
-keeplist2 9 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 114
- Formula                      = H67-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H67-C42-N4-Fe', 'H']
-list1 2 ['H67-C42-N4-Fe', 'H59-C42-N4-Fe']
-list2 10 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H59-C42-N4-Fe']
-keeplist2 9 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 114
- Formula                      = H67-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H67-C42-N4-Fe', 'H']
-list1 2 ['H67-C42-N4-Fe', 'H59-C42-N4-Fe']
-list2 10 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H59-C42-N4-Fe']
-keeplist2 9 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 114
- Formula                      = H67-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H67-C42-N4-Fe', 'H']
-list1 2 ['H67-C42-N4-Fe', 'H59-C42-N4-Fe']
-list2 10 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H59-C42-N4-Fe']
-keeplist2 9 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 114
- Formula                      = H67-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H67-C42-N4-Fe', 'H']
-list1 2 ['H67-C42-N4-Fe', 'H59-C42-N4-Fe']
-list2 10 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H59-C42-N4-Fe']
-keeplist2 9 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 114
- Formula                      = H67-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H67-C42-N4-Fe', 'H']
-list1 2 ['H67-C42-N4-Fe', 'H59-C42-N4-Fe']
-list2 10 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H59-C42-N4-Fe']
-keeplist2 9 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 114
- Formula                      = H67-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = H
- Number of Atoms              = 1
- Formula                      = H
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
----------------------------------------------------
-]
-sublist 2 ['H67-C42-N4-Fe', 'H']
-list1 2 ['H67-C42-N4-Fe', 'H59-C42-N4-Fe']
-list2 10 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 1 ['H59-C42-N4-Fe']
-keeplist2 9 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-MOLECULE.SPLIT COMPLEX: labels=['Fe', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'N', 'N', 'C', 'C', 'C', 'H', 'C', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-MOLECULE.SPLIT COMPLEX: metal_idx=[0]
-MOLECULE.SPLIT COMPLEX: rest_idx=[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114]
-SPLIT COMPLEX: rest labels: ['N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'N', 'N', 'C', 'C', 'C', 'H', 'C', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-SPLIT COMPLEX: rest coord: [[7.4024166, 0.9753291, 4.244273], [7.3750941, 3.7437214, 2.9665054], [10.0288705, 4.6601881, 3.7315967], [12.090038700000001, 4.4950829, 3.5930275], [9.8953637, 4.2714408, 5.2086315], [10.5359656, 3.5597123, 5.4184099], [8.6768448, 1.4482662, 6.8757548], [10.0798372, 5.0528438, 5.7707545], [8.6458055, 3.333072, 7.7501026], [7.2626691, 2.9625559, 7.0365306], [9.8980236, 0.9929862, 7.6828907], [10.8261541, 1.054402, 4.3110408], [10.2889159, 0.1992261, 7.2630379], [10.5624059, 1.7120471, 7.704209], [8.3905245, 1.6874495, 2.1965286], [8.762727, 1.2788458, 1.4241831], [9.5632993, 4.3558226, 0.4555313], [8.3143194, 2.8405447, -1.3975352], [9.1512676, 1.9364798, -0.3760317000000004], [9.716136200000001, 4.6186417, -0.47670160000000017], [10.8184391, 0.5506498, 3.4711873], [10.8938741, 1.1727069, 2.7166071], [10.3045545, 3.7928486, 0.7624265], [9.7154483, -0.44488540000000043, 1.2894631], [4.2551314, 2.2082128, 2.897961], [4.4096719, 2.5634201, 5.1076655], [5.0760493, 5.655702, 2.8723494], [6.5219237, 6.0740681, 3.0772423], [3.8763685, 2.7462575, 6.4582708], [4.2862111, 3.5784747, 6.8322299], [7.1202943, 0.0969429, 5.3540107], [7.6860457, 0.3276903, 6.623784], [4.2991487, 5.8203905, 4.1863878], [4.762304, 5.3385412, 4.9032168], [2.0923791, 3.129292, 7.4362494], [4.2429302, 6.7718416, 4.4161521], [4.3826705, 6.4468869, 1.7526927], [4.3519004, 7.3966412, 1.9941525], [3.4702823, 6.1108708, 1.6314447], [4.8834459, 6.3385641, 0.9178727], [2.3609424, 2.9159621, 6.5186728], [2.0898084, 3.6440206, 5.9217594], [2.3773566, 3.5914598, 1.6240425], [3.3958085, 5.4558413, 4.0800922], [7.3125908, -0.5035212, 7.6834828], [7.6866823, -0.3575822, 8.5450988], [9.6222286, 0.7759353, 8.5983947], [6.178505899999999, -2.103852700000001, 8.2282847], [4.2991356, 1.5888586, 7.3533447], [3.9191007, 0.7540961, 7.0084023], [5.2156019, -2.443502799999999, 6.1364232], [1.9277044, 2.0836931, 6.2356127], [7.9928361, 2.619845, 7.5934721], [5.2774027, 1.5229491, 7.3622274], [3.9733088, 1.7450164, 8.2638153], [7.6325396, 2.3119774, 8.4518311], [7.9952136, 3.0028749, 1.992376], [8.2464843, 3.5694893, 0.5567934], [7.0694914, 4.4657462, 0.1357563], [7.1735530999999995, 4.7208585, -0.8053592999999992], [6.7845182, 7.4372698, 3.2719201], [7.057606, 5.2718094, 0.6928459], [9.1108205, 6.9979231, 3.5773349], [9.5085618, 5.1574552, 1.0155817], [7.594192, 5.1519939, 3.1135131], [4.3921502, 1.0632001, 0.7634628], [5.0638998, 4.6870847, 2.6233394], [8.32356, 2.4463264000000002, -0.5003887000000002], [3.8906042000000003, 0.8212214000000002, -0.04293269999999971], [5.1618306, 1.617536, 0.5151931], [7.553251400000001, 1.8485406000000002, -0.39823829999999916], [2.9342528, 3.0815331, 0.9988528], [2.3933568, 2.8039329, 0.2309486], [6.2286154, 3.9766201, 0.2501943], [3.6764204, 3.6426397, 0.689885], [8.8985289, 5.6258931, 3.416411], [8.9847664, 3.9535702, 5.3813989], [8.0649589, 7.9055708, 3.496947], [6.0637247, 8.0558172, 3.248085], [8.2270519, 8.8372725, 3.594508], [9.990230500000001, 7.3161324, 3.7455128], [11.429592, 5.2053421, 3.4549025], [9.8994005, 3.8371379, 3.1785044], [11.6173012, 5.9486259, 4.0652878], [11.4798914, 5.5220512, 2.5285913], [6.16349, -0.9216123, 5.166587], [8.349198, 0.8160418, 3.3453499], [6.4078955, -1.5361618, 7.502425], [6.9030644, -2.4900027, 3.0645105], [5.9341859, -2.5102843000000004, 3.2084092], [5.7087452, -3.2479647000000007, 3.8136131], [5.8390743, -1.7365864999999996, 6.2542662], [5.4790317, -2.6407684000000007, 2.3509385], [5.481115, -1.182233, 3.8300459], [9.4999371, -0.2361517, 3.3568974], [9.0005291, 1.7774799, 5.9883792], [9.5074977, -1.0429683, 2.0376774], [8.6255428, -1.4480755999999992, 1.8979239], [10.1862437, -1.7476559999999992, 2.0903811], [11.5740638, -0.0740933, 3.4568271], [9.4884672, -1.2677384000000007, 4.493431], [10.2491766, -1.8768495000000005, 4.3895042], [8.653492, -1.7791365, 4.4620457], [9.5564291, -0.8055383, 5.3547509], [3.6429737, 2.2995906, 4.0617348], [3.6715298, -0.370977, 4.4428], [3.9557206, -1.1825180999999994, 3.9735006], [3.6760699999999997, -1.9695478000000008, 4.4842523], [3.543743, -1.2065424, 3.0852367], [2.7041067, 2.182, 4.1452316], [3.4907341, 1.8410479, 1.7062069], [5.7333119, -0.4449397, 3.2036718], [2.7273762, 1.2554047, 1.9793481], [4.70621, 0.2488972, 1.2095194]]
-SPLIT COMPLEX: rest indices: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114]
-SPLIT COMPLEX: rest radii: [0.71, 0.71, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.71, 0.71, 0.73, 0.73, 0.73, 0.31, 0.73, 0.73, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.73, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.73, 0.73, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.73, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.73, 0.73, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31]
-SPLIT COMPLEX: splitting species with 114 atoms in block
-labels=['N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'N', 'N', 'C', 'C', 'C', 'H', 'C', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H'] 114
-indices=None
-SPLIT COMPLEX: received 2 blocks
-PREPARING BLOCK: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 26, 27, 30, 31, 32, 33, 35, 36, 37, 38, 39, 43, 44, 45, 46, 47, 50, 52, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 66, 67, 70, 73, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 105, 106, 107, 108, 111]
-CREATING LIGAND: H53-C35-N2
-PREPARING BLOCK: [24, 25, 28, 29, 34, 40, 41, 42, 48, 49, 51, 53, 54, 65, 68, 69, 71, 72, 74, 104, 109, 110, 112, 113]
-CREATING LIGAND: H15-C7-N2
-LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89]
-LIGAND.SPLIT_LIGAND: conn_idx=[0, 1]
-LIGAND.SPLIT_LIGAND: conn_labels=['N', 'N']
-LIGAND.SPLIT_LIGAND: conn_coord=[[7.4024166, 0.9753291, 4.244273], [7.3750941, 3.7437214, 2.9665054]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.71, 0.71]
-blocklist=[[1], [0]]
-LIGAND.SPLIT_LIGAND: block=[1]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 90
-ADD_ATOM: site= 1
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([7.3750941, 3.7437214, 2.9665054]) and tgt.coord=[6.100698, 2.5465513, 3.9183098]
-ADD_ATOM: Chosen Metal index 0. H is added at site 1
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: block=[0]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 90
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([7.4024166, 0.9753291, 4.244273 ]) and tgt.coord=[6.100698, 2.5465513, 3.9183098]
-ADD_ATOM: Chosen Metal index 0. H is added at site 0
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-]
-LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23]
-LIGAND.SPLIT_LIGAND: conn_idx=[0, 1, 19]
-LIGAND.SPLIT_LIGAND: conn_labels=['N', 'N', 'C']
-LIGAND.SPLIT_LIGAND: conn_coord=[[4.2551314, 2.2082128, 2.897961], [4.4096719, 2.5634201, 5.1076655], [3.6429737, 2.2995906, 4.0617348]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.71, 0.71, 0.73]
-blocklist=[[0, 1, 2]]
-LIGAND.SPLIT_LIGAND: block=[0, 1, 2]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 24
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([4.2551314, 2.2082128, 2.897961 ]) and tgt.coord=[6.100698, 2.5465513, 3.9183098]
-ADD_ATOM: Chosen Metal index 0. H is added at site 0
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 24
-ADD_ATOM: site= 1
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([4.4096719, 2.5634201, 5.1076655]) and tgt.coord=[6.100698, 2.5465513, 3.9183098]
-ADD_ATOM: Chosen Metal index 0. H is added at site 1
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 24
-ADD_ATOM: site= 19
-ADD_ATOM: target ligand atom  C
-ADD_ATOM: evaluating apos=array([3.6429737, 2.2995906, 4.0617348]) and tgt.coord=[6.100698, 2.5465513, 3.9183098]
-ADD_ATOM: Chosen Metal index 0. H was added at site 19 but RESET due to connec=3
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 3
- Formula                      = C-N2
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-GROUP.SPLIT_GROUP: conn_idx=[0, 1]
-GROUP.SPLIT_GROUP: conn_labels=['N', 'N']
-GROUP.SPLIT_GROUP: conn_coord=[[4.2551314, 2.2082128, 2.897961], [4.4096719, 2.5634201, 5.1076655]]
-GROUP.SPLIT_GROUP: conn_radii=[0.71, 0.71]
-blocklist=[[1], [0]]
-GROUP.SPLIT_GROUP: block=[1]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 24
-ADD_ATOM: site= 1
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([4.4096719, 2.5634201, 5.1076655]) and tgt.coord=[6.100698, 2.5465513, 3.9183098]
-ADD_ATOM: Chosen Metal index 0. H is added at site 1
-GROUP.SPLIT_GROUP: block=[0]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 24
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([4.2551314, 2.2082128, 2.897961 ]) and tgt.coord=[6.100698, 2.5465513, 3.9183098]
-ADD_ATOM: Chosen Metal index 0. H is added at site 0
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_group
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_group
- Number of Metals             = 1
----------------------------------------------------
-]
-symbols=['Fe', 'N', 'N', 'N', 'N']
-positions=[[6.100698, 2.5465513, 3.9183098], [7.3750941, 3.7437214, 2.9665054], [7.4024166, 0.9753291, 4.244273], [4.4096719, 2.5634201, 5.1076655], [4.2551314, 2.2082128, 2.897961]]
-4
-[[1, 2], [1, 3], [1, 4], [1, 5]]
-[1.281, 1.356, 1.357, 1.426]
-1.355
-reordered_newmolec=------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 115
- Formula                      = H68-C42-N4-Fe
- Has Adjacency Matrix         = YES
- Number of Ligands            = 2
- Number of Metals             = 1
----------------------------------------------------
-
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 115
- Formula                      = H68-C42-N4-Fe
- Has Adjacency Matrix         = YES
- Number of Ligands            = 2
- Number of Metals             = 1
----------------------------------------------------
-
-------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 115
- Formula                      = H68-C42-N4-Fe
- Has Adjacency Matrix         = YES
- Number of Ligands            = 2
- Number of Metals             = 1
----------------------------------------------------
-
-['Fe', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'N', 'N', 'C', 'C', 'C', 'H', 'C', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-['Fe', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'N', 'N', 'C', 'C', 'C', 'H', 'C', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-mol1.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-mol2.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-kdx ldx elem1 - elem2 : reordered - reference
-goodlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 115
- Formula                      = H68-C42-N4-Fe
- Has Adjacency Matrix         = YES
- Number of Ligands            = 2
- Number of Metals             = 1
----------------------------------------------------
-]
-avglist=[]
-badlist=[]
-sublist 2 ['H59-C42-N4-Fe', 'H']
-list1 1 ['H59-C42-N4-Fe']
-list2 9 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 0 []
-keeplist2 8 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 107
- Formula                      = H60-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-sublist 2 ['H60-C42-N4-Fe', 'H']
-list1 1 ['H60-C42-N4-Fe']
-list2 8 ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 0 []
-keeplist2 7 ['H', 'H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 108
- Formula                      = H61-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-sublist 2 ['H61-C42-N4-Fe', 'H']
-list1 1 ['H61-C42-N4-Fe']
-list2 7 ['H', 'H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 0 []
-keeplist2 6 ['H', 'H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 109
- Formula                      = H62-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-sublist 2 ['H62-C42-N4-Fe', 'H']
-list1 1 ['H62-C42-N4-Fe']
-list2 6 ['H', 'H', 'H', 'H', 'H', 'H']
-keeplist1 0 []
-keeplist2 5 ['H', 'H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 110
- Formula                      = H63-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-sublist 2 ['H63-C42-N4-Fe', 'H']
-list1 1 ['H63-C42-N4-Fe']
-list2 5 ['H', 'H', 'H', 'H', 'H']
-keeplist1 0 []
-keeplist2 4 ['H', 'H', 'H', 'H']
-
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 111
- Formula                      = H64-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-sublist 2 ['H64-C42-N4-Fe', 'H']
-list1 1 ['H64-C42-N4-Fe']
-list2 4 ['H', 'H', 'H', 'H']
-keeplist1 0 []
-keeplist2 3 ['H', 'H', 'H']
-
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 112
- Formula                      = H65-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-sublist 2 ['H65-C42-N4-Fe', 'H']
-list1 1 ['H65-C42-N4-Fe']
-list2 3 ['H', 'H', 'H']
-keeplist1 0 []
-keeplist2 2 ['H', 'H']
-
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 113
- Formula                      = H66-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-sublist 2 ['H66-C42-N4-Fe', 'H']
-list1 1 ['H66-C42-N4-Fe']
-list2 2 ['H', 'H']
-keeplist1 0 []
-keeplist2 1 ['H']
-
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 114
- Formula                      = H67-C42-N4-Fe
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-sublist 2 ['H67-C42-N4-Fe', 'H']
-list1 1 ['H67-C42-N4-Fe']
-list2 1 ['H']
-keeplist1 0 []
-keeplist2 0 []
-
-MOLECULE.SPLIT COMPLEX: labels=['Fe', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'N', 'N', 'C', 'C', 'C', 'H', 'C', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-MOLECULE.SPLIT COMPLEX: metal_idx=[0]
-MOLECULE.SPLIT COMPLEX: rest_idx=[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114]
-SPLIT COMPLEX: rest labels: ['N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'N', 'N', 'C', 'C', 'C', 'H', 'C', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-SPLIT COMPLEX: rest coord: [[0.2757902, 6.7705989, 11.9064375], [0.1212497, 6.4153917, 9.696733], [0.887948, 6.6792211, 10.7426637], [1.8268149, 6.7968117, 10.6591669], [1.0401875, 7.1377638, 13.0981916], [1.8035454, 7.723407, 12.8250504], [0.1387715, 7.9156116, 14.0409357], [-0.1752884, 8.7299146, 13.5948792], [0.6403173999999998, 8.157590299999999, 14.8473313], [-0.630909, 7.3612757, 14.2892054], [1.5966688, 5.8972786, 13.8055457], [2.153565, 5.3873519, 13.180356], [0.8545012, 5.3361721, 14.1145135], [2.1375648, 6.1748788, 14.5734499], [0.6545531, 6.2325542, 8.3461277], [0.2447106, 5.400337, 7.9721686], [0.231786, 7.3899531, 7.4510538], [-0.7464811, 7.4558627, 7.4421711], [0.5576129, 7.2337953, 6.5405833], [0.611821, 8.2247157, 7.7959963], [2.1699792, 6.0628496, 8.2857258], [2.4411132, 5.3347911, 8.8826391], [2.6032173, 6.8951187, 8.5687859], [2.4385425, 5.8495198, 7.3681491], [-2.871495, 8.0034826, 10.5601255], [-2.8441724, 5.2350904, 11.8378931], [-4.9690155, 9.2149635, 11.4475012], [-3.8182764, 8.1627699, 11.4590486], [-3.8596029, 7.2913622, 12.6078699], [-4.2318054, 7.6999659, 13.3802154], [-3.464292, 5.9759369, 12.8120226], [-3.7155627, 5.4093224, 14.2476051], [-4.9765761, 10.02178, 12.7667211], [-4.0946212, 10.4268873, 12.9064746], [-5.1845267, 9.4236971, 13.5149354], [-5.6553221, 10.7264677, 12.7140174], [-4.9575455999999996, 10.2465501, 10.3109675], [-4.1225703, 10.7579482, 10.3423528], [-5.718255, 10.8556612, 10.4148944], [-5.0255074, 9.78435, 9.4496476], [-6.2875174000000005, 8.4281619, 11.3332112], [-6.3629525000000005, 7.8061049, 12.0877914], [-6.2952325, 7.9244098, 10.4933577], [-7.0431422, 9.052905, 11.3475715], [-2.5385698, 4.5130655, 14.6686422], [-2.6426314, 4.2579532, 15.609757799999999], [-1.6976938, 5.0021916, 14.5542042], [-2.5266843, 3.7070023, 14.1115527], [-5.0323777000000005, 4.6229892, 14.3488672], [-5.1852146, 4.36017, 15.2811001], [-4.9776401, 3.8213565, 13.7888168], [-5.7736329, 5.1859632, 14.041972], [-3.7926384, 6.5324853, 15.3047872], [-3.7833978000000004, 6.138267, 16.201933699999998], [-4.6203459, 7.0423319, 15.1804302], [-3.0223298, 7.130271099999999, 15.202636799999999], [-2.5893726, 8.8818689, 9.4503878], [-3.155124, 8.6511214, 8.1806145], [-2.7816692, 9.482333, 7.1209157], [-3.1557607, 9.3363939, 6.2592997], [-1.8769739, 10.5149735, 7.3019735], [-1.6475843000000001, 11.0826644, 6.5761138], [-1.3081527, 10.7153982, 8.5501323], [-0.6846803000000001, 11.4223145, 8.6679753], [-1.6325684, 9.900424, 9.6378115], [-4.1459232, 7.5305456, 7.9286437], [-4.4696075, 7.2013318, 8.8160193], [-3.4619145, 6.3589668, 7.2109264], [-4.1148839, 5.6457398, 7.0542959], [-2.7317475, 6.0162559, 7.7678679], [-3.101618, 6.6668344, 6.3525674], [-5.367102, 7.9858255, 7.1215079], [-6.0314843, 7.2667646, 7.1001895], [-5.0913070000000005, 8.2028764, 6.2060039], [-5.7579943, 8.7795856, 7.5413606], [-0.9501933999999999, 10.1610447, 10.9743526], [-1.2023902, 9.4237515, 11.6007267], [-1.4032641999999997, 11.489096, 11.5959893], [-2.3721427999999998, 11.4688145, 11.739888], [-1.1778236, 12.2267764, 10.9907855], [-0.9481099999999998, 11.6195801, 12.45346], [0.5752010999999997, 10.1613298, 10.830898], [0.8593918, 9.3497887, 10.3615985], [0.9871786000000005, 10.185354199999999, 11.7191619], [0.8548516000000004, 10.9483596, 10.3201462], [-3.0632704, 3.8268178, 11.6908855], [-1.991002, 2.9047436, 11.7271562], [-2.2535965, 1.541542, 11.5324784], [-1.5328031, 0.9229945, 11.5563135], [-3.5340373000000005, 1.0732409, 11.3074515], [-3.6961303, 0.1415392, 11.2098906], [-4.5798989, 1.9808886, 11.2270637], [-5.4593089, 1.6626793, 11.0588857], [-4.3676073, 3.3529187, 11.3879875], [-0.5451277, 3.3231097, 11.9320491], [-0.5329781, 4.291727, 12.1810591], [0.2317729, 3.1584212, 10.6180107], [-0.2313824, 3.6402706, 9.9011817], [0.2879914, 2.2069701, 10.3882464], [1.1351132, 3.5229705, 10.7243063], [0.1482511, 2.5319248, 13.0517058], [1.0606393, 2.867941, 13.1729538], [0.1790213, 1.5821705, 12.810246], [-0.3525243, 2.6402476, 13.8865258], [-5.4979489, 4.3186237, 11.0728018], [-5.3684789, 5.1416738, 11.6258942], [-6.8986704, 3.7734696, 11.349496], [-6.9489698, 3.4567605, 12.2758072], [-7.086379600000001, 3.0301858, 10.7391107], [-7.5591171, 4.4837288, 11.211371], [-5.3644421, 4.7073709, 9.595767], [-4.4538447, 5.0252415, 9.4229997], [-6.005044, 5.4190994, 9.3859887], [-5.5489156, 3.9259679, 9.033644]]
-SPLIT COMPLEX: rest indices: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114]
-SPLIT COMPLEX: rest radii: [0.71, 0.71, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.71, 0.71, 0.73, 0.73, 0.73, 0.31, 0.73, 0.73, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.73, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.73, 0.73, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.73, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.73, 0.73, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31]
-SPLIT COMPLEX: splitting species with 114 atoms in block
-labels=['N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'N', 'N', 'C', 'C', 'C', 'H', 'C', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H'] 114
-indices=None
-SPLIT COMPLEX: received 2 blocks
-PREPARING BLOCK: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23]
-CREATING LIGAND: H15-C7-N2
-PREPARING BLOCK: [24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113]
-CREATING LIGAND: H53-C35-N2
-LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23]
-LIGAND.SPLIT_LIGAND: conn_idx=[0, 1, 2]
-LIGAND.SPLIT_LIGAND: conn_labels=['N', 'N', 'C']
-LIGAND.SPLIT_LIGAND: conn_coord=[[0.2757902, 6.7705989, 11.9064375], [0.1212497, 6.4153917, 9.696733], [0.887948, 6.6792211, 10.7426637]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.71, 0.71, 0.73]
-blocklist=[[0, 1, 2]]
-LIGAND.SPLIT_LIGAND: block=[0, 1, 2]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 24
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([ 0.2757902,  6.7705989, 11.9064375]) and tgt.coord=[-1.5697763, 6.4322604, 10.8860888]
-ADD_ATOM: Chosen Metal index 0. H is added at site 0
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 24
-ADD_ATOM: site= 1
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([0.1212497, 6.4153917, 9.696733 ]) and tgt.coord=[-1.5697763, 6.4322604, 10.8860888]
-ADD_ATOM: Chosen Metal index 0. H is added at site 1
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 24
-ADD_ATOM: site= 2
-ADD_ATOM: target ligand atom  C
-ADD_ATOM: evaluating apos=array([ 0.887948 ,  6.6792211, 10.7426637]) and tgt.coord=[-1.5697763, 6.4322604, 10.8860888]
-ADD_ATOM: Chosen Metal index 0. H was added at site 2 but RESET due to connec=3
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 3
- Formula                      = C-N2
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-GROUP.SPLIT_GROUP: conn_idx=[0, 1]
-GROUP.SPLIT_GROUP: conn_labels=['N', 'N']
-GROUP.SPLIT_GROUP: conn_coord=[[0.2757902, 6.7705989, 11.9064375], [0.1212497, 6.4153917, 9.696733]]
-GROUP.SPLIT_GROUP: conn_radii=[0.71, 0.71]
-blocklist=[[1], [0]]
-GROUP.SPLIT_GROUP: block=[1]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 24
-ADD_ATOM: site= 1
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([0.1212497, 6.4153917, 9.696733 ]) and tgt.coord=[-1.5697763, 6.4322604, 10.8860888]
-ADD_ATOM: Chosen Metal index 0. H is added at site 1
-GROUP.SPLIT_GROUP: block=[0]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 24
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([ 0.2757902,  6.7705989, 11.9064375]) and tgt.coord=[-1.5697763, 6.4322604, 10.8860888]
-ADD_ATOM: Chosen Metal index 0. H is added at site 0
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_group
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_group
- Number of Metals             = 1
----------------------------------------------------
-]
-LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89]
-LIGAND.SPLIT_LIGAND: conn_idx=[0, 1]
-LIGAND.SPLIT_LIGAND: conn_labels=['N', 'N']
-LIGAND.SPLIT_LIGAND: conn_coord=[[-2.871495, 8.0034826, 10.5601255], [-2.8441724, 5.2350904, 11.8378931]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.71, 0.71]
-blocklist=[[1], [0]]
-LIGAND.SPLIT_LIGAND: block=[1]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 90
-ADD_ATOM: site= 1
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([-2.8441724,  5.2350904, 11.8378931]) and tgt.coord=[-1.5697763, 6.4322604, 10.8860888]
-ADD_ATOM: Chosen Metal index 0. H is added at site 1
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: block=[0]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 90
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([-2.871495 ,  8.0034826, 10.5601255]) and tgt.coord=[-1.5697763, 6.4322604, 10.8860888]
-ADD_ATOM: Chosen Metal index 0. H is added at site 0
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-]
-symbols=['Fe', 'N', 'N', 'N', 'N']
-positions=[[-1.5697763, 6.4322604, 10.8860888], [0.1212497, 6.4153917, 9.696733], [0.2757902, 6.7705989, 11.9064375], [-2.8441724, 5.2350904, 11.8378931], [-2.871495, 8.0034826, 10.5601255]]
-4
-[[1, 2], [1, 3], [1, 4], [1, 5]]
-[1.357, 1.426, 1.281, 1.356]
-1.355
-reordered_newmolec=------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 115
- Formula                      = H68-C42-N4-Fe
- Has Adjacency Matrix         = YES
- Number of Ligands            = 2
- Number of Metals             = 1
----------------------------------------------------
-
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 115
- Formula                      = H68-C42-N4-Fe
- Has Adjacency Matrix         = YES
- Number of Ligands            = 2
- Number of Metals             = 1
----------------------------------------------------
-
-------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 115
- Formula                      = H68-C42-N4-Fe
- Has Adjacency Matrix         = YES
- Number of Ligands            = 2
- Number of Metals             = 1
----------------------------------------------------
-
-['Fe', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'N', 'N', 'C', 'C', 'C', 'H', 'C', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-['Fe', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'N', 'N', 'C', 'C', 'C', 'H', 'C', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-mol1.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-mol2.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-kdx ldx elem1 - elem2 : reordered - reference
-goodlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 115
- Formula                      = H68-C42-N4-Fe
- Has Adjacency Matrix         = YES
- Number of Ligands            = 2
- Number of Metals             = 1
----------------------------------------------------
-]
-avglist=[]
-badlist=[]
-FINISHED succesfully
-finalmols=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 115
- Formula                      = H68-C42-N4-Fe
- Has Adjacency Matrix         = YES
- Number of Ligands            = 2
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 115
- Formula                      = H68-C42-N4-Fe
- Has Adjacency Matrix         = YES
- Number of Ligands            = 2
- Number of Metals             = 1
----------------------------------------------------
-]
-remfrag=[]
-FRAG_RECONSTRUCT. No remaining Molecules after Hydrogen reconstruction
-MOLECULE.SPLIT COMPLEX: labels=['Fe', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'N', 'N', 'C', 'C', 'C', 'H', 'C', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-MOLECULE.SPLIT COMPLEX: metal_idx=[0]
-MOLECULE.SPLIT COMPLEX: rest_idx=[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114]
-SPLIT COMPLEX: rest labels: ['N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'N', 'N', 'C', 'C', 'C', 'H', 'C', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-SPLIT COMPLEX: rest coord: [[7.4024166, 0.9753291, 4.244273], [7.3750941, 3.7437214, 2.9665054], [10.0288705, 4.6601881, 3.7315967], [12.090038700000001, 4.4950829, 3.5930275], [9.8953637, 4.2714408, 5.2086315], [10.5359656, 3.5597123, 5.4184099], [8.6768448, 1.4482662, 6.8757548], [10.0798372, 5.0528438, 5.7707545], [8.6458055, 3.333072, 7.7501026], [7.2626691, 2.9625559, 7.0365306], [9.8980236, 0.9929862, 7.6828907], [10.8261541, 1.054402, 4.3110408], [10.2889159, 0.1992261, 7.2630379], [10.5624059, 1.7120471, 7.704209], [8.3905245, 1.6874495, 2.1965286], [8.762727, 1.2788458, 1.4241831], [9.5632993, 4.3558226, 0.4555313], [8.3143194, 2.8405447, -1.3975352], [9.1512676, 1.9364798, -0.3760317000000004], [9.716136200000001, 4.6186417, -0.47670160000000017], [10.8184391, 0.5506498, 3.4711873], [10.8938741, 1.1727069, 2.7166071], [10.3045545, 3.7928486, 0.7624265], [9.7154483, -0.44488540000000043, 1.2894631], [4.2551314, 2.2082128, 2.897961], [4.4096719, 2.5634201, 5.1076655], [5.0760493, 5.655702, 2.8723494], [6.5219237, 6.0740681, 3.0772423], [3.8763685, 2.7462575, 6.4582708], [4.2862111, 3.5784747, 6.8322299], [7.1202943, 0.0969429, 5.3540107], [7.6860457, 0.3276903, 6.623784], [4.2991487, 5.8203905, 4.1863878], [4.762304, 5.3385412, 4.9032168], [2.0923791, 3.129292, 7.4362494], [4.2429302, 6.7718416, 4.4161521], [4.3826705, 6.4468869, 1.7526927], [4.3519004, 7.3966412, 1.9941525], [3.4702823, 6.1108708, 1.6314447], [4.8834459, 6.3385641, 0.9178727], [2.3609424, 2.9159621, 6.5186728], [2.0898084, 3.6440206, 5.9217594], [2.3773566, 3.5914598, 1.6240425], [3.3958085, 5.4558413, 4.0800922], [7.3125908, -0.5035212, 7.6834828], [7.6866823, -0.3575822, 8.5450988], [9.6222286, 0.7759353, 8.5983947], [6.178505899999999, -2.103852700000001, 8.2282847], [4.2991356, 1.5888586, 7.3533447], [3.9191007, 0.7540961, 7.0084023], [5.2156019, -2.443502799999999, 6.1364232], [1.9277044, 2.0836931, 6.2356127], [7.9928361, 2.619845, 7.5934721], [5.2774027, 1.5229491, 7.3622274], [3.9733088, 1.7450164, 8.2638153], [7.6325396, 2.3119774, 8.4518311], [7.9952136, 3.0028749, 1.992376], [8.2464843, 3.5694893, 0.5567934], [7.0694914, 4.4657462, 0.1357563], [7.1735530999999995, 4.7208585, -0.8053592999999992], [6.7845182, 7.4372698, 3.2719201], [7.057606, 5.2718094, 0.6928459], [9.1108205, 6.9979231, 3.5773349], [9.5085618, 5.1574552, 1.0155817], [7.594192, 5.1519939, 3.1135131], [4.3921502, 1.0632001, 0.7634628], [5.0638998, 4.6870847, 2.6233394], [8.32356, 2.4463264000000002, -0.5003887000000002], [3.8906042000000003, 0.8212214000000002, -0.04293269999999971], [5.1618306, 1.617536, 0.5151931], [7.553251400000001, 1.8485406000000002, -0.39823829999999916], [2.9342528, 3.0815331, 0.9988528], [2.3933568, 2.8039329, 0.2309486], [6.2286154, 3.9766201, 0.2501943], [3.6764204, 3.6426397, 0.689885], [8.8985289, 5.6258931, 3.416411], [8.9847664, 3.9535702, 5.3813989], [8.0649589, 7.9055708, 3.496947], [6.0637247, 8.0558172, 3.248085], [8.2270519, 8.8372725, 3.594508], [9.990230500000001, 7.3161324, 3.7455128], [11.429592, 5.2053421, 3.4549025], [9.8994005, 3.8371379, 3.1785044], [11.6173012, 5.9486259, 4.0652878], [11.4798914, 5.5220512, 2.5285913], [6.16349, -0.9216123, 5.166587], [8.349198, 0.8160418, 3.3453499], [6.4078955, -1.5361618, 7.502425], [6.9030644, -2.4900027, 3.0645105], [5.9341859, -2.5102843000000004, 3.2084092], [5.7087452, -3.2479647000000007, 3.8136131], [5.8390743, -1.7365864999999996, 6.2542662], [5.4790317, -2.6407684000000007, 2.3509385], [5.481115, -1.182233, 3.8300459], [9.4999371, -0.2361517, 3.3568974], [9.0005291, 1.7774799, 5.9883792], [9.5074977, -1.0429683, 2.0376774], [8.6255428, -1.4480755999999992, 1.8979239], [10.1862437, -1.7476559999999992, 2.0903811], [11.5740638, -0.0740933, 3.4568271], [9.4884672, -1.2677384000000007, 4.493431], [10.2491766, -1.8768495000000005, 4.3895042], [8.653492, -1.7791365, 4.4620457], [9.5564291, -0.8055383, 5.3547509], [3.6429737, 2.2995906, 4.0617348], [3.6715298, -0.370977, 4.4428], [3.9557206, -1.1825180999999994, 3.9735006], [3.6760699999999997, -1.9695478000000008, 4.4842523], [3.543743, -1.2065424, 3.0852367], [2.7041067, 2.182, 4.1452316], [3.4907341, 1.8410479, 1.7062069], [5.7333119, -0.4449397, 3.2036718], [2.7273762, 1.2554047, 1.9793481], [4.70621, 0.2488972, 1.2095194]]
-SPLIT COMPLEX: rest indices: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114]
-SPLIT COMPLEX: rest radii: [0.71, 0.71, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.71, 0.71, 0.73, 0.73, 0.73, 0.31, 0.73, 0.73, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.73, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.73, 0.73, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.73, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.73, 0.73, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31]
-SPLIT COMPLEX: splitting species with 114 atoms in block
-labels=['N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'N', 'N', 'C', 'C', 'C', 'H', 'C', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H'] 114
-indices=None
-SPLIT COMPLEX: received 2 blocks
-PREPARING BLOCK: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 26, 27, 30, 31, 32, 33, 35, 36, 37, 38, 39, 43, 44, 45, 46, 47, 50, 52, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 66, 67, 70, 73, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 105, 106, 107, 108, 111]
-CREATING LIGAND: H53-C35-N2
-PREPARING BLOCK: [24, 25, 28, 29, 34, 40, 41, 42, 48, 49, 51, 53, 54, 65, 68, 69, 71, 72, 74, 104, 109, 110, 112, 113]
-CREATING LIGAND: H15-C7-N2
-MOLECULE.SPLIT COMPLEX: labels=['Fe', 'N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'N', 'N', 'C', 'C', 'C', 'H', 'C', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-MOLECULE.SPLIT COMPLEX: metal_idx=[0]
-MOLECULE.SPLIT COMPLEX: rest_idx=[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114]
-SPLIT COMPLEX: rest labels: ['N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'N', 'N', 'C', 'C', 'C', 'H', 'C', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-SPLIT COMPLEX: rest coord: [[0.2757902, 6.7705989, 11.9064375], [0.1212497, 6.4153917, 9.696733], [0.887948, 6.6792211, 10.7426637], [1.8268149, 6.7968117, 10.6591669], [1.0401875, 7.1377638, 13.0981916], [1.8035454, 7.723407, 12.8250504], [0.1387715, 7.9156116, 14.0409357], [-0.1752884, 8.7299146, 13.5948792], [0.6403173999999998, 8.157590299999999, 14.8473313], [-0.630909, 7.3612757, 14.2892054], [1.5966688, 5.8972786, 13.8055457], [2.153565, 5.3873519, 13.180356], [0.8545012, 5.3361721, 14.1145135], [2.1375648, 6.1748788, 14.5734499], [0.6545531, 6.2325542, 8.3461277], [0.2447106, 5.400337, 7.9721686], [0.231786, 7.3899531, 7.4510538], [-0.7464811, 7.4558627, 7.4421711], [0.5576129, 7.2337953, 6.5405833], [0.611821, 8.2247157, 7.7959963], [2.1699792, 6.0628496, 8.2857258], [2.4411132, 5.3347911, 8.8826391], [2.6032173, 6.8951187, 8.5687859], [2.4385425, 5.8495198, 7.3681491], [-2.871495, 8.0034826, 10.5601255], [-2.8441724, 5.2350904, 11.8378931], [-4.9690155, 9.2149635, 11.4475012], [-3.8182764, 8.1627699, 11.4590486], [-3.8596029, 7.2913622, 12.6078699], [-4.2318054, 7.6999659, 13.3802154], [-3.464292, 5.9759369, 12.8120226], [-3.7155627, 5.4093224, 14.2476051], [-4.9765761, 10.02178, 12.7667211], [-4.0946212, 10.4268873, 12.9064746], [-5.1845267, 9.4236971, 13.5149354], [-5.6553221, 10.7264677, 12.7140174], [-4.9575455999999996, 10.2465501, 10.3109675], [-4.1225703, 10.7579482, 10.3423528], [-5.718255, 10.8556612, 10.4148944], [-5.0255074, 9.78435, 9.4496476], [-6.2875174000000005, 8.4281619, 11.3332112], [-6.3629525000000005, 7.8061049, 12.0877914], [-6.2952325, 7.9244098, 10.4933577], [-7.0431422, 9.052905, 11.3475715], [-2.5385698, 4.5130655, 14.6686422], [-2.6426314, 4.2579532, 15.609757799999999], [-1.6976938, 5.0021916, 14.5542042], [-2.5266843, 3.7070023, 14.1115527], [-5.0323777000000005, 4.6229892, 14.3488672], [-5.1852146, 4.36017, 15.2811001], [-4.9776401, 3.8213565, 13.7888168], [-5.7736329, 5.1859632, 14.041972], [-3.7926384, 6.5324853, 15.3047872], [-3.7833978000000004, 6.138267, 16.201933699999998], [-4.6203459, 7.0423319, 15.1804302], [-3.0223298, 7.130271099999999, 15.202636799999999], [-2.5893726, 8.8818689, 9.4503878], [-3.155124, 8.6511214, 8.1806145], [-2.7816692, 9.482333, 7.1209157], [-3.1557607, 9.3363939, 6.2592997], [-1.8769739, 10.5149735, 7.3019735], [-1.6475843000000001, 11.0826644, 6.5761138], [-1.3081527, 10.7153982, 8.5501323], [-0.6846803000000001, 11.4223145, 8.6679753], [-1.6325684, 9.900424, 9.6378115], [-4.1459232, 7.5305456, 7.9286437], [-4.4696075, 7.2013318, 8.8160193], [-3.4619145, 6.3589668, 7.2109264], [-4.1148839, 5.6457398, 7.0542959], [-2.7317475, 6.0162559, 7.7678679], [-3.101618, 6.6668344, 6.3525674], [-5.367102, 7.9858255, 7.1215079], [-6.0314843, 7.2667646, 7.1001895], [-5.0913070000000005, 8.2028764, 6.2060039], [-5.7579943, 8.7795856, 7.5413606], [-0.9501933999999999, 10.1610447, 10.9743526], [-1.2023902, 9.4237515, 11.6007267], [-1.4032641999999997, 11.489096, 11.5959893], [-2.3721427999999998, 11.4688145, 11.739888], [-1.1778236, 12.2267764, 10.9907855], [-0.9481099999999998, 11.6195801, 12.45346], [0.5752010999999997, 10.1613298, 10.830898], [0.8593918, 9.3497887, 10.3615985], [0.9871786000000005, 10.185354199999999, 11.7191619], [0.8548516000000004, 10.9483596, 10.3201462], [-3.0632704, 3.8268178, 11.6908855], [-1.991002, 2.9047436, 11.7271562], [-2.2535965, 1.541542, 11.5324784], [-1.5328031, 0.9229945, 11.5563135], [-3.5340373000000005, 1.0732409, 11.3074515], [-3.6961303, 0.1415392, 11.2098906], [-4.5798989, 1.9808886, 11.2270637], [-5.4593089, 1.6626793, 11.0588857], [-4.3676073, 3.3529187, 11.3879875], [-0.5451277, 3.3231097, 11.9320491], [-0.5329781, 4.291727, 12.1810591], [0.2317729, 3.1584212, 10.6180107], [-0.2313824, 3.6402706, 9.9011817], [0.2879914, 2.2069701, 10.3882464], [1.1351132, 3.5229705, 10.7243063], [0.1482511, 2.5319248, 13.0517058], [1.0606393, 2.867941, 13.1729538], [0.1790213, 1.5821705, 12.810246], [-0.3525243, 2.6402476, 13.8865258], [-5.4979489, 4.3186237, 11.0728018], [-5.3684789, 5.1416738, 11.6258942], [-6.8986704, 3.7734696, 11.349496], [-6.9489698, 3.4567605, 12.2758072], [-7.086379600000001, 3.0301858, 10.7391107], [-7.5591171, 4.4837288, 11.211371], [-5.3644421, 4.7073709, 9.595767], [-4.4538447, 5.0252415, 9.4229997], [-6.005044, 5.4190994, 9.3859887], [-5.5489156, 3.9259679, 9.033644]]
-SPLIT COMPLEX: rest indices: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114]
-SPLIT COMPLEX: rest radii: [0.71, 0.71, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.71, 0.71, 0.73, 0.73, 0.73, 0.31, 0.73, 0.73, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.73, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.73, 0.73, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.73, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.73, 0.73, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.73, 0.31, 0.31, 0.31, 0.73, 0.31, 0.31, 0.31]
-SPLIT COMPLEX: splitting species with 114 atoms in block
-labels=['N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'N', 'N', 'C', 'C', 'C', 'H', 'C', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H'] 114
-indices=None
-SPLIT COMPLEX: received 2 blocks
-PREPARING BLOCK: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23]
-CREATING LIGAND: H15-C7-N2
-PREPARING BLOCK: [24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113]
-CREATING LIGAND: H53-C35-N2
-
-Cell Reconstruction Finished Normally. Total execution time: 17.05 seconds
-Molecule 0 formula=H68-C42-N4-Fe
-New ligand found with: formula H53-C35-N2 added in position 0
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 24
- Formula                      = H15-C7-N2
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 90
- Formula                      = H53-C35-N2
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-['N', 'N', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'C', 'H', 'H']
-['N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'H', 'C', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-COMPARE_SPECIES. FALSE, different natoms:
-New ligand found with: formula H15-C7-N2 added in position 1
-New Metal Center found with: labels Fe and added in position 2
-Molecule 1 formula=H68-C42-N4-Fe
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 24
- Formula                      = H15-C7-N2
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 90
- Formula                      = H53-C35-N2
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-['N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-['N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'H', 'C', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-COMPARE_SPECIES. FALSE, different natoms:
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 24
- Formula                      = H15-C7-N2
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 24
- Formula                      = H15-C7-N2
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-['N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-['N', 'N', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'C', 'H', 'H']
-mol1.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-mol2.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-kdx ldx elem1 - elem2 : reordered - reference
-ligand 0 is the same with 1 in typelist
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 90
- Formula                      = H53-C35-N2
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 90
- Formula                      = H53-C35-N2
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-['N', 'N', 'C', 'C', 'C', 'H', 'C', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-['N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'H', 'C', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-mol1.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-mol2.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-kdx ldx elem1 - elem2 : reordered - reference
-ligand 1 is the same with 0 in typelist
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 90
- Formula                      = H53-C35-N2
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 24
- Formula                      = H15-C7-N2
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-['N', 'N', 'C', 'C', 'C', 'H', 'C', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
-['N', 'N', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'C', 'H', 'H']
-COMPARE_SPECIES. FALSE, different natoms:
-COMPARE_METALS. Comparing:
-Fe
-Fe
-Metal 0 is the same with 0 in typelist
-3 Species (Metal or Ligand or Molecules) to Characterize
-LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89]
-LIGAND.SPLIT_LIGAND: conn_idx=[0, 1]
-LIGAND.SPLIT_LIGAND: conn_labels=['N', 'N']
-LIGAND.SPLIT_LIGAND: conn_coord=[[7.4024166, 0.9753291, 4.244273], [7.3750941, 3.7437214, 2.9665054]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.71, 0.71]
-blocklist=[[1], [0]]
-LIGAND.SPLIT_LIGAND: block=[1]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 90
-ADD_ATOM: site= 1
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([7.3750941, 3.7437214, 2.9665054]) and tgt.coord=[6.100698, 2.5465513, 3.9183098]
-ADD_ATOM: Chosen Metal index 0. H is added at site 1
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: block=[0]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 90
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([7.4024166, 0.9753291, 4.244273 ]) and tgt.coord=[6.100698, 2.5465513, 3.9183098]
-ADD_ATOM: Chosen Metal index 0. H is added at site 0
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-]
-        GET_PROTONATION_STATES: evaluating non-haptic group with index 1 and label N
-        GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label N
-protonation_states=[------------- Cell2mol Protonation ----------------
- Status                          = True
- Labels                          = ['N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'H', 'C', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
- Type                            = Local
- Atoms added in positions        = [0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0]
- Atoms blocked (no atoms added)  = [1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0]
----------------------------------------------------
-]
-    POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[H][C+]([C+]([N-][c-]1[c+](C([H])(C([H])([H])[H])C([H])([H])[H])[c+]([H])[c-]([H])[c-]([H])[c+]1C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C-]([N-][c-]1[c+](C([H])(C([H])([H])[H])C([H])([H])[H])[c-]([H])[c+]([H])[c-]([H])[c+]1C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H][C+]([C+]([N-][c-]1[c+](C([H])(C([H])([H])[H])C([H])([H])[H])[c+]([H])[c-]([H])[c-]([H])[c+]1C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C-]([N-][c-]1[c+](C([H])(C([H])([H])[H])C([H])([H])[H])[c-]([H])[c+]([H])[c-]([H])[c+]1C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H]C(C(=Nc1c(C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c([H])c([H])c1C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=C([N-]c1c(C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c([H])c([H])c1C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C(C(=Nc1c(C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c([H])c([H])c1C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=C([N-]c1c(C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c([H])c([H])c1C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H][C+]1[C+]([H])[C-]([H])[C-](C([H])(C([H])([H])[H])C([H])([H])[H])[C+]([N-][C-]([C+]([H])[C+]([N-][c+]2[c-](C([H])(C([H])([H])[H])C([H])([H])[H])[c+]([H])[c-]([H])[c+]([H])[c-]2C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C+]1C([H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H][C+]1[C+]([H])[C-]([H])[C-](C([H])(C([H])([H])[H])C([H])([H])[H])[C+]([N-][C-]([C+]([H])[C+]([N-][c+]2[c-](C([H])(C([H])([H])[H])C([H])([H])[H])[c+]([H])[c-]([H])[c+]([H])[c-]2C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C+]1C([H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H][c+]1[c-]([H])[c+](C([H])(C([H])([H])[H])C([H])([H])[H])[c-]([N-][C-]([C-]([H])[C+]([N-][c-]2[c+](C([H])(C([H])([H])[H])C([H])([H])[H])[c+]([H])[c-]([H])[c-]([H])[c+]2C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[c+](C([H])(C([H])([H])[H])C([H])([H])[H])[c-]1[H]'
-    POSCHARGE: charge 0 with smiles [H][c+]1[c-]([H])[c+](C([H])(C([H])([H])[H])C([H])([H])[H])[c-]([N-][C-]([C-]([H])[C+]([N-][c-]2[c+](C([H])(C([H])([H])[H])C([H])([H])[H])[c+]([H])[c-]([H])[c-]([H])[c+]2C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[c+](C([H])(C([H])([H])[H])C([H])([H])[H])[c-]1[H]
-smiles='[H][C+]1[C-]([H])[C+](C([H])(C([H])([H])[H])C([H])([H])[H])[C+]([N-][C-]([C+]([H])[C+]([N-][c-]2[c+](C([H])(C([H])([H])[H])C([H])([H])[H])[c+]([H])[c-]([H])[c-]([H])[c+]2C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C+](C([H])(C([H])([H])[H])C([H])([H])[H])[C-]1[H]'
-    POSCHARGE: charge 0 with smiles [H][C+]1[C-]([H])[C+](C([H])(C([H])([H])[H])C([H])([H])[H])[C+]([N-][C-]([C+]([H])[C+]([N-][c-]2[c+](C([H])(C([H])([H])[H])C([H])([H])[H])[c+]([H])[c-]([H])[c-]([H])[c+]2C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C+](C([H])(C([H])([H])[H])C([H])([H])[H])[C-]1[H]
-    NEW SELECT FUNCTION: uncorr_total: [-1, -1, 1, -3, 1]
-    NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 3, 1]
-    NEW SELECT FUNCTION: uncorr_abs_atcharge: [17, 1, 17, 17, 17]
-    NEW SELECT FUNCTION: uncorr_zwitt: [True, False, True, True, True]
-    NEW SELECT FUNCTION: coincide: [False, True, True, False, False]
-    NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 4]
-    NEW SELECT FUNCTION: listofminabs: [1]
-    NEW SELECT FUNCTION: tmplist: [1], including:
-    NEW SELECT FUNCTION: Corr_charge=-1
-    NEW SELECT FUNCTION: Smiles=[H]C(C(=Nc1c(C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c([H])c([H])c1C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=C([N-]c1c(C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c([H])c([H])c1C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-    NEW SELECT FUNCTION: found corr_charges=[-1]
-    NEW SELECT FUNCTION: doing tgt_charge=-1
-    NEW SELECT FUNCTION: charge_state added
-    NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist
-LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23]
-LIGAND.SPLIT_LIGAND: conn_idx=[0, 1, 19]
-LIGAND.SPLIT_LIGAND: conn_labels=['N', 'N', 'C']
-LIGAND.SPLIT_LIGAND: conn_coord=[[4.2551314, 2.2082128, 2.897961], [4.4096719, 2.5634201, 5.1076655], [3.6429737, 2.2995906, 4.0617348]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.71, 0.71, 0.73]
-blocklist=[[0, 1, 2]]
-LIGAND.SPLIT_LIGAND: block=[0, 1, 2]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 24
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([4.2551314, 2.2082128, 2.897961 ]) and tgt.coord=[6.100698, 2.5465513, 3.9183098]
-ADD_ATOM: Chosen Metal index 0. H is added at site 0
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 24
-ADD_ATOM: site= 1
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([4.4096719, 2.5634201, 5.1076655]) and tgt.coord=[6.100698, 2.5465513, 3.9183098]
-ADD_ATOM: Chosen Metal index 0. H is added at site 1
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 24
-ADD_ATOM: site= 19
-ADD_ATOM: target ligand atom  C
-ADD_ATOM: evaluating apos=array([3.6429737, 2.2995906, 4.0617348]) and tgt.coord=[6.100698, 2.5465513, 3.9183098]
-ADD_ATOM: Chosen Metal index 0. H was added at site 19 but RESET due to connec=3
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 3
- Formula                      = C-N2
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-GROUP.SPLIT_GROUP: conn_idx=[0, 1]
-GROUP.SPLIT_GROUP: conn_labels=['N', 'N']
-GROUP.SPLIT_GROUP: conn_coord=[[4.2551314, 2.2082128, 2.897961], [4.4096719, 2.5634201, 5.1076655]]
-GROUP.SPLIT_GROUP: conn_radii=[0.71, 0.71]
-blocklist=[[1], [0]]
-GROUP.SPLIT_GROUP: block=[1]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 24
-ADD_ATOM: site= 1
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([4.4096719, 2.5634201, 5.1076655]) and tgt.coord=[6.100698, 2.5465513, 3.9183098]
-ADD_ATOM: Chosen Metal index 0. H is added at site 1
-GROUP.SPLIT_GROUP: block=[0]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 24
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([4.2551314, 2.2082128, 2.897961 ]) and tgt.coord=[6.100698, 2.5465513, 3.9183098]
-ADD_ATOM: Chosen Metal index 0. H is added at site 0
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_group
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_group
- Number of Metals             = 1
----------------------------------------------------
-]
-        GET_PROTONATION_STATES: evaluating non-haptic group with index 1 and label N
-        GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label N
-protonation_states=[------------- Cell2mol Protonation ----------------
- Status                          = True
- Labels                          = ['N', 'N', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'C', 'H', 'H']
- Type                            = Local
- Atoms added in positions        = [0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0]
- Atoms blocked (no atoms added)  = [1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0]
----------------------------------------------------
-]
-    POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[H][C+]([N-]C([H])(C([H])([H])[H])C([H])([H])[H])[N-]C([H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H][C+]([N-]C([H])(C([H])([H])[H])C([H])([H])[H])[N-]C([H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H]C(=NC([H])(C([H])([H])[H])C([H])([H])[H])[N-]C([H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C(=NC([H])(C([H])([H])[H])C([H])([H])[H])[N-]C([H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H][C+]([N-]C([H])(C([H])([H])[H])C([H])([H])[H])[N-]C([H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H][C+]([N-]C([H])(C([H])([H])[H])C([H])([H])[H])[N-]C([H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H][C-]([N-]C([H])(C([H])([H])[H])C([H])([H])[H])[N-]C([H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H][C-]([N-]C([H])(C([H])([H])[H])C([H])([H])[H])[N-]C([H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H][C+]([N-]C([H])(C([H])([H])[H])C([H])([H])[H])[N-]C([H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H][C+]([N-]C([H])(C([H])([H])[H])C([H])([H])[H])[N-]C([H])(C([H])([H])[H])C([H])([H])[H]
-    NEW SELECT FUNCTION: uncorr_total: [-1, -1, -1, -3, -1]
-    NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 3, 1]
-    NEW SELECT FUNCTION: uncorr_abs_atcharge: [3, 1, 3, 3, 3]
-    NEW SELECT FUNCTION: uncorr_zwitt: [True, False, True, False, True]
-    NEW SELECT FUNCTION: coincide: [False, True, False, False, False]
-    NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 4]
-    NEW SELECT FUNCTION: listofminabs: [1]
-    NEW SELECT FUNCTION: tmplist: [1], including:
-    NEW SELECT FUNCTION: Corr_charge=-1
-    NEW SELECT FUNCTION: Smiles=[H]C(=NC([H])(C([H])([H])[H])C([H])([H])[H])[N-]C([H])(C([H])([H])[H])C([H])([H])[H]
-    NEW SELECT FUNCTION: found corr_charges=[-1]
-    NEW SELECT FUNCTION: doing tgt_charge=-1
-    NEW SELECT FUNCTION: charge_state added
-    NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist
-BALANCE: iterlist [[-1], [-1], [2, 3]]
-BALANCE: unique_indices [0, 1, 2, 1, 0, 2]
-BALANCE: tmpdistr [(-1, -1, 2), (-1, -1, 3)]
-BALANCE: alldistr added: [-1, -1, 2, -1, -1, 2]
-d=[-1, -1, 2, -1, -1, 2]
-BALANCE: alldistr added: [-1, -1, 3, -1, -1, 3]
-d=[-1, -1, 2, -1, -1, 2]
-d=[-1, -1, 3, -1, -1, 3]
-
-FINAL Charge Distribution: [[-1, -1, 2, -1, -1, 2]]
-
-#########################################
-Assigning Charges and Preparing Molecules
-#########################################
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 90
- Formula                      = H53-C35-N2
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
- Number of Groups             = 2
----------------------------------------------------
- [0, 4] -1
-Target charge -1 of H53-C35-N2 exists in [-1].
-H53-C35-N2
-        GET_PROTONATION_STATES: evaluating non-haptic group with index 1 and label N
-        GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label N
-protonation_states=[------------- Cell2mol Protonation ----------------
- Status                          = True
- Labels                          = ['N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'H', 'C', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
- Type                            = Local
- Atoms added in positions        = [0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0]
- Atoms blocked (no atoms added)  = [1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0]
----------------------------------------------------
-]
-    POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[H][C+]([C+]([N-][c-]1[c+](C([H])(C([H])([H])[H])C([H])([H])[H])[c+]([H])[c-]([H])[c-]([H])[c+]1C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C-]([N-][c-]1[c+](C([H])(C([H])([H])[H])C([H])([H])[H])[c-]([H])[c+]([H])[c-]([H])[c+]1C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H][C+]([C+]([N-][c-]1[c+](C([H])(C([H])([H])[H])C([H])([H])[H])[c+]([H])[c-]([H])[c-]([H])[c+]1C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C-]([N-][c-]1[c+](C([H])(C([H])([H])[H])C([H])([H])[H])[c-]([H])[c+]([H])[c-]([H])[c+]1C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H]C(C(=Nc1c(C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c([H])c([H])c1C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=C([N-]c1c(C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c([H])c([H])c1C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C(C(=Nc1c(C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c([H])c([H])c1C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=C([N-]c1c(C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c([H])c([H])c1C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H][C+]1[C+]([H])[C-]([H])[C-](C([H])(C([H])([H])[H])C([H])([H])[H])[C+]([N-][C-]([C+]([H])[C+]([N-][c+]2[c-](C([H])(C([H])([H])[H])C([H])([H])[H])[c+]([H])[c-]([H])[c+]([H])[c-]2C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C+]1C([H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H][C+]1[C+]([H])[C-]([H])[C-](C([H])(C([H])([H])[H])C([H])([H])[H])[C+]([N-][C-]([C+]([H])[C+]([N-][c+]2[c-](C([H])(C([H])([H])[H])C([H])([H])[H])[c+]([H])[c-]([H])[c+]([H])[c-]2C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C+]1C([H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H][c+]1[c-]([H])[c+](C([H])(C([H])([H])[H])C([H])([H])[H])[c-]([N-][C-]([C-]([H])[C+]([N-][c-]2[c+](C([H])(C([H])([H])[H])C([H])([H])[H])[c+]([H])[c-]([H])[c-]([H])[c+]2C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[c+](C([H])(C([H])([H])[H])C([H])([H])[H])[c-]1[H]'
-    POSCHARGE: charge 0 with smiles [H][c+]1[c-]([H])[c+](C([H])(C([H])([H])[H])C([H])([H])[H])[c-]([N-][C-]([C-]([H])[C+]([N-][c-]2[c+](C([H])(C([H])([H])[H])C([H])([H])[H])[c+]([H])[c-]([H])[c-]([H])[c+]2C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[c+](C([H])(C([H])([H])[H])C([H])([H])[H])[c-]1[H]
-smiles='[H][C+]1[C-]([H])[C+](C([H])(C([H])([H])[H])C([H])([H])[H])[C+]([N-][C-]([C+]([H])[C+]([N-][c-]2[c+](C([H])(C([H])([H])[H])C([H])([H])[H])[c+]([H])[c-]([H])[c-]([H])[c+]2C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C+](C([H])(C([H])([H])[H])C([H])([H])[H])[C-]1[H]'
-    POSCHARGE: charge 0 with smiles [H][C+]1[C-]([H])[C+](C([H])(C([H])([H])[H])C([H])([H])[H])[C+]([N-][C-]([C+]([H])[C+]([N-][c-]2[c+](C([H])(C([H])([H])[H])C([H])([H])[H])[c+]([H])[c-]([H])[c-]([H])[c+]2C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C+](C([H])(C([H])([H])[H])C([H])([H])[H])[C-]1[H]
-    NEW SELECT FUNCTION: uncorr_total: [-1, -1, 1, -3, 1]
-    NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 3, 1]
-    NEW SELECT FUNCTION: uncorr_abs_atcharge: [17, 1, 17, 17, 17]
-    NEW SELECT FUNCTION: uncorr_zwitt: [True, False, True, True, True]
-    NEW SELECT FUNCTION: coincide: [False, True, True, False, False]
-    NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 4]
-    NEW SELECT FUNCTION: listofminabs: [1]
-    NEW SELECT FUNCTION: tmplist: [1], including:
-    NEW SELECT FUNCTION: Corr_charge=-1
-    NEW SELECT FUNCTION: Smiles=[H]C(C(=Nc1c(C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c([H])c([H])c1C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=C([N-]c1c(C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c([H])c([H])c1C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-    NEW SELECT FUNCTION: found corr_charges=[-1]
-    NEW SELECT FUNCTION: doing tgt_charge=-1
-    NEW SELECT FUNCTION: charge_state added
-    NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist
-Target charge -1 of H53-C35-N2 exists in [-1].
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 24
- Formula                      = H15-C7-N2
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
- Number of Groups             = 2
----------------------------------------------------
- [1, 3] -1
-Target charge -1 of H15-C7-N2 exists in [-1].
-H15-C7-N2
-        GET_PROTONATION_STATES: evaluating non-haptic group with index 1 and label N
-        GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label N
-protonation_states=[------------- Cell2mol Protonation ----------------
- Status                          = True
- Labels                          = ['N', 'N', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'C', 'H', 'H']
- Type                            = Local
- Atoms added in positions        = [0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0]
- Atoms blocked (no atoms added)  = [1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0]
----------------------------------------------------
-]
-    POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[H][C+]([N-]C([H])(C([H])([H])[H])C([H])([H])[H])[N-]C([H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H][C+]([N-]C([H])(C([H])([H])[H])C([H])([H])[H])[N-]C([H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H]C(=NC([H])(C([H])([H])[H])C([H])([H])[H])[N-]C([H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C(=NC([H])(C([H])([H])[H])C([H])([H])[H])[N-]C([H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H][C+]([N-]C([H])(C([H])([H])[H])C([H])([H])[H])[N-]C([H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H][C+]([N-]C([H])(C([H])([H])[H])C([H])([H])[H])[N-]C([H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H][C-]([N-]C([H])(C([H])([H])[H])C([H])([H])[H])[N-]C([H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H][C-]([N-]C([H])(C([H])([H])[H])C([H])([H])[H])[N-]C([H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H][C+]([N-]C([H])(C([H])([H])[H])C([H])([H])[H])[N-]C([H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H][C+]([N-]C([H])(C([H])([H])[H])C([H])([H])[H])[N-]C([H])(C([H])([H])[H])C([H])([H])[H]
-    NEW SELECT FUNCTION: uncorr_total: [-1, -1, -1, -3, -1]
-    NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 3, 1]
-    NEW SELECT FUNCTION: uncorr_abs_atcharge: [3, 1, 3, 3, 3]
-    NEW SELECT FUNCTION: uncorr_zwitt: [True, False, True, False, True]
-    NEW SELECT FUNCTION: coincide: [False, True, False, False, False]
-    NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 4]
-    NEW SELECT FUNCTION: listofminabs: [1]
-    NEW SELECT FUNCTION: tmplist: [1], including:
-    NEW SELECT FUNCTION: Corr_charge=-1
-    NEW SELECT FUNCTION: Smiles=[H]C(=NC([H])(C([H])([H])[H])C([H])([H])[H])[N-]C([H])(C([H])([H])[H])C([H])([H])[H]
-    NEW SELECT FUNCTION: found corr_charges=[-1]
-    NEW SELECT FUNCTION: doing tgt_charge=-1
-    NEW SELECT FUNCTION: charge_state added
-    NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist
-Target charge -1 of H15-C7-N2 exists in [-1].
-------------- Cell2mol METAL Object --------------
- Version                      = 0.1
- Type                         = atom
- Sub-Type                     = metal
- Label                        = Fe
- Atomic Number                = 26
- Index in Molecule            = 0
- Metal Adjacency (mconnec)    = 5
- Regular Adjacencies (connec) = 5
- Coordination Sphere Formula  = N4
- Possible Charges             = [2, 3]
-----------------------------------------------------
- [2, 5] 2
-Target charge 2 of Fe exists in [2, 3].
-Fe
-Target charge 2 of Fe exists in [2, 3].
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 24
- Formula                      = H15-C7-N2
- Has Adjacency Matrix         = YES
- Total Charge                 = -1
- Smiles                       = [H]C(=NC([H])(C([H])([H])[H])C([H])([H])[H])[N-]C([H])(C([H])([H])[H])C([H])([H])[H]
- Origin                       = split_complex
- Number of Groups             = 2
----------------------------------------------------
- [1, 3] -1
-Target charge -1 of H15-C7-N2 exists in [-1].
-H15-C7-N2
-LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23]
-LIGAND.SPLIT_LIGAND: conn_idx=[0, 1, 2]
-LIGAND.SPLIT_LIGAND: conn_labels=['N', 'N', 'C']
-LIGAND.SPLIT_LIGAND: conn_coord=[[0.2757902, 6.7705989, 11.9064375], [0.1212497, 6.4153917, 9.696733], [0.887948, 6.6792211, 10.7426637]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.71, 0.71, 0.73]
-blocklist=[[0, 1, 2]]
-LIGAND.SPLIT_LIGAND: block=[0, 1, 2]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 24
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([ 0.2757902,  6.7705989, 11.9064375]) and tgt.coord=[-1.5697763, 6.4322604, 10.8860888]
-ADD_ATOM: Chosen Metal index 0. H is added at site 0
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 24
-ADD_ATOM: site= 1
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([0.1212497, 6.4153917, 9.696733 ]) and tgt.coord=[-1.5697763, 6.4322604, 10.8860888]
-ADD_ATOM: Chosen Metal index 0. H is added at site 1
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 24
-ADD_ATOM: site= 2
-ADD_ATOM: target ligand atom  C
-ADD_ATOM: evaluating apos=array([ 0.887948 ,  6.6792211, 10.7426637]) and tgt.coord=[-1.5697763, 6.4322604, 10.8860888]
-ADD_ATOM: Chosen Metal index 0. H was added at site 2 but RESET due to connec=3
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 3
- Formula                      = C-N2
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-GROUP.SPLIT_GROUP: conn_idx=[0, 1]
-GROUP.SPLIT_GROUP: conn_labels=['N', 'N']
-GROUP.SPLIT_GROUP: conn_coord=[[0.2757902, 6.7705989, 11.9064375], [0.1212497, 6.4153917, 9.696733]]
-GROUP.SPLIT_GROUP: conn_radii=[0.71, 0.71]
-blocklist=[[1], [0]]
-GROUP.SPLIT_GROUP: block=[1]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 24
-ADD_ATOM: site= 1
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([0.1212497, 6.4153917, 9.696733 ]) and tgt.coord=[-1.5697763, 6.4322604, 10.8860888]
-ADD_ATOM: Chosen Metal index 0. H is added at site 1
-GROUP.SPLIT_GROUP: block=[0]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 24
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([ 0.2757902,  6.7705989, 11.9064375]) and tgt.coord=[-1.5697763, 6.4322604, 10.8860888]
-ADD_ATOM: Chosen Metal index 0. H is added at site 0
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_group
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_group
- Number of Metals             = 1
----------------------------------------------------
-]
-        GET_PROTONATION_STATES: evaluating non-haptic group with index 1 and label N
-        GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label N
-protonation_states=[------------- Cell2mol Protonation ----------------
- Status                          = True
- Labels                          = ['N', 'N', 'C', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
- Type                            = Local
- Atoms added in positions        = [0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0]
- Atoms blocked (no atoms added)  = [1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0]
----------------------------------------------------
-]
-    POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[H][C+]([N-]C([H])(C([H])([H])[H])C([H])([H])[H])[N-]C([H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H][C+]([N-]C([H])(C([H])([H])[H])C([H])([H])[H])[N-]C([H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H]C(=NC([H])(C([H])([H])[H])C([H])([H])[H])[N-]C([H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C(=NC([H])(C([H])([H])[H])C([H])([H])[H])[N-]C([H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H][C+]([N-]C([H])(C([H])([H])[H])C([H])([H])[H])[N-]C([H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H][C+]([N-]C([H])(C([H])([H])[H])C([H])([H])[H])[N-]C([H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H][C-]([N-]C([H])(C([H])([H])[H])C([H])([H])[H])[N-]C([H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H][C-]([N-]C([H])(C([H])([H])[H])C([H])([H])[H])[N-]C([H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H][C+]([N-]C([H])(C([H])([H])[H])C([H])([H])[H])[N-]C([H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H][C+]([N-]C([H])(C([H])([H])[H])C([H])([H])[H])[N-]C([H])(C([H])([H])[H])C([H])([H])[H]
-    NEW SELECT FUNCTION: uncorr_total: [-1, -1, -1, -3, -1]
-    NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 3, 1]
-    NEW SELECT FUNCTION: uncorr_abs_atcharge: [3, 1, 3, 3, 3]
-    NEW SELECT FUNCTION: uncorr_zwitt: [True, False, True, False, True]
-    NEW SELECT FUNCTION: coincide: [False, True, False, False, False]
-    NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 4]
-    NEW SELECT FUNCTION: listofminabs: [1]
-    NEW SELECT FUNCTION: tmplist: [1], including:
-    NEW SELECT FUNCTION: Corr_charge=-1
-    NEW SELECT FUNCTION: Smiles=[H]C(=NC([H])(C([H])([H])[H])C([H])([H])[H])[N-]C([H])(C([H])([H])[H])C([H])([H])[H]
-    NEW SELECT FUNCTION: found corr_charges=[-1]
-    NEW SELECT FUNCTION: doing tgt_charge=-1
-    NEW SELECT FUNCTION: charge_state added
-    NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist
-Target charge -1 of H15-C7-N2 exists in [-1].
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 90
- Formula                      = H53-C35-N2
- Has Adjacency Matrix         = YES
- Total Charge                 = -1
- Smiles                       = [H]C(C(=Nc1c(C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c([H])c([H])c1C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=C([N-]c1c(C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c([H])c([H])c1C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
- Origin                       = split_complex
- Number of Groups             = 2
----------------------------------------------------
- [0, 4] -1
-Target charge -1 of H53-C35-N2 exists in [-1].
-H53-C35-N2
-LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89]
-LIGAND.SPLIT_LIGAND: conn_idx=[0, 1]
-LIGAND.SPLIT_LIGAND: conn_labels=['N', 'N']
-LIGAND.SPLIT_LIGAND: conn_coord=[[-2.871495, 8.0034826, 10.5601255], [-2.8441724, 5.2350904, 11.8378931]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.71, 0.71]
-blocklist=[[1], [0]]
-LIGAND.SPLIT_LIGAND: block=[1]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 90
-ADD_ATOM: site= 1
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([-2.8441724,  5.2350904, 11.8378931]) and tgt.coord=[-1.5697763, 6.4322604, 10.8860888]
-ADD_ATOM: Chosen Metal index 0. H is added at site 1
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: block=[0]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 90
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  N
-ADD_ATOM: evaluating apos=array([-2.871495 ,  8.0034826, 10.5601255]) and tgt.coord=[-1.5697763, 6.4322604, 10.8860888]
-ADD_ATOM: Chosen Metal index 0. H is added at site 0
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-]
-        GET_PROTONATION_STATES: evaluating non-haptic group with index 1 and label N
-        GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label N
-protonation_states=[------------- Cell2mol Protonation ----------------
- Status                          = True
- Labels                          = ['N', 'N', 'C', 'C', 'C', 'H', 'C', 'C', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H']
- Type                            = Local
- Atoms added in positions        = [0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0]
- Atoms blocked (no atoms added)  = [1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0]
----------------------------------------------------
-]
-    POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[H][C+]([C+]([N-][c+]1[c-](C([H])(C([H])([H])[H])C([H])([H])[H])[c+]([H])[c-]([H])[c+]([H])[c-]1C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C-]([N-][c+]1[c-](C([H])(C([H])([H])[H])C([H])([H])[H])[c+]([H])[c-]([H])[c+]([H])[c-]1C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H][C+]([C+]([N-][c+]1[c-](C([H])(C([H])([H])[H])C([H])([H])[H])[c+]([H])[c-]([H])[c+]([H])[c-]1C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C-]([N-][c+]1[c-](C([H])(C([H])([H])[H])C([H])([H])[H])[c+]([H])[c-]([H])[c+]([H])[c-]1C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H]C(C(=Nc1c(C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c([H])c([H])c1C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=C([N-]c1c(C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c([H])c([H])c1C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C(C(=Nc1c(C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c([H])c([H])c1C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=C([N-]c1c(C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c([H])c([H])c1C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H][C+]([C+]([N-][c-]1[c+](C([H])(C([H])([H])[H])C([H])([H])[H])[c-]([H])[c+]([H])[c-]([H])[c+]1C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C+]([N-][c-]1[c+](C([H])(C([H])([H])[H])C([H])([H])[H])[c-]([H])[c+]([H])[c-]([H])[c+]1C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H][C+]([C+]([N-][c-]1[c+](C([H])(C([H])([H])[H])C([H])([H])[H])[c-]([H])[c+]([H])[c-]([H])[c+]1C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C+]([N-][c-]1[c+](C([H])(C([H])([H])[H])C([H])([H])[H])[c-]([H])[c+]([H])[c-]([H])[c+]1C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H][C+]([C-]([N-][c+]1[c-](C([H])(C([H])([H])[H])C([H])([H])[H])[c+]([H])[c-]([H])[c+]([H])[c-]1C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C-]([N-][c+]1[c-](C([H])(C([H])([H])[H])C([H])([H])[H])[c+]([H])[c-]([H])[c+]([H])[c-]1C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H][C+]([C-]([N-][c+]1[c-](C([H])(C([H])([H])[H])C([H])([H])[H])[c+]([H])[c-]([H])[c+]([H])[c-]1C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C-]([N-][c+]1[c-](C([H])(C([H])([H])[H])C([H])([H])[H])[c+]([H])[c-]([H])[c+]([H])[c-]1C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-smiles='[H][C+]([C+]([N-][c+]1[c-](C([H])(C([H])([H])[H])C([H])([H])[H])[c+]([H])[c-]([H])[c+]([H])[c-]1C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C+]([N-][c+]1[c-](C([H])(C([H])([H])[H])C([H])([H])[H])[c+]([H])[c-]([H])[c+]([H])[c-]1C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H][C+]([C+]([N-][c+]1[c-](C([H])(C([H])([H])[H])C([H])([H])[H])[c+]([H])[c-]([H])[c+]([H])[c-]1C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C+]([N-][c+]1[c-](C([H])(C([H])([H])[H])C([H])([H])[H])[c+]([H])[c-]([H])[c+]([H])[c-]1C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-    NEW SELECT FUNCTION: uncorr_total: [-1, -1, 1, -3, 1]
-    NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 3, 1]
-    NEW SELECT FUNCTION: uncorr_abs_atcharge: [17, 1, 17, 17, 17]
-    NEW SELECT FUNCTION: uncorr_zwitt: [True, False, True, True, True]
-    NEW SELECT FUNCTION: coincide: [False, True, True, False, False]
-    NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 4]
-    NEW SELECT FUNCTION: listofminabs: [1]
-    NEW SELECT FUNCTION: tmplist: [1], including:
-    NEW SELECT FUNCTION: Corr_charge=-1
-    NEW SELECT FUNCTION: Smiles=[H]C(C(=Nc1c(C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c([H])c([H])c1C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=C([N-]c1c(C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c([H])c([H])c1C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
-    NEW SELECT FUNCTION: found corr_charges=[-1]
-    NEW SELECT FUNCTION: doing tgt_charge=-1
-    NEW SELECT FUNCTION: charge_state added
-    NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist
-Target charge -1 of H53-C35-N2 exists in [-1].
-------------- Cell2mol METAL Object --------------
- Version                      = 0.1
- Type                         = atom
- Sub-Type                     = metal
- Label                        = Fe
- Atomic Number                = 26
- Index in Molecule            = 0
- Metal Adjacency (mconnec)    = 5
- Regular Adjacencies (connec) = 5
- Atom Charge                  = 2.0
- Coordination Sphere Formula  = N4
- Possible Charges             = [2, 3]
-----------------------------------------------------
- [2, 5] 2
-Target charge 2 of Fe exists in [2, 3].
-Fe
-Target charge 2 of Fe exists in [2, 3].
-CELL.CREATE_BONDS: Creating Bonds for molecule H68-C42-N4-Fe
-<rdkit.Chem.rdchem.Mol object at 0x1be989060>
-CREATE BONDS: Number of atoms in ligand object and RDKit MOL are equal: 90 90
-idx=0 N Number of bonds : 2
-N N : 0 , C C : 26 , 1.0
-BOND CREATED 0 0 26 1.0 N C
-N N : 0 , C C : 67 , 2.0
-BOND CREATED 0 0 67 2.0 N C
-BONDS [('N', 'C', 1.0, 1.443), ('N', 'C', 2.0, 1.315)]
-idx=1 N Number of bonds : 2
-N N : 1 , C C : 43 , 1.0
-BOND CREATED 1 1 43 1.0 N C
-N N : 1 , C C : 51 , 1.0
-BOND CREATED 1 1 51 1.0 N C
-BONDS [('N', 'C', 1.0, 1.372), ('N', 'C', 1.0, 1.433)]
-idx=2 C Number of bonds : 4
-C C : 2 , C C : 4 , 1.0
-BOND CREATED 2 2 4 1.0 C C
-C C : 2 , C C : 56 , 1.0
-BOND CREATED 2 2 56 1.0 C C
-C C : 2 , C C : 62 , 1.0
-BOND CREATED 2 2 62 1.0 C C
-C C : 2 , H H : 63 , 1.0
-BOND CREATED 2 2 63 1.0 C H
-BONDS [('C', 'C', 1.0, 1.533), ('C', 'C', 1.0, 1.52), ('C', 'C', 1.0, 1.528), ('C', 'H', 1.0, 1.0)]
-idx=3 H Number of bonds : 1
-H H : 3 , C C : 62 , 1.0
-BOND CREATED 3 3 62 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=4 C Number of bonds : 4
-C C : 2 , C C : 4 , 1.0
-BOND CREATED 4 4 2 1.0 C C
-C C : 4 , H H : 5 , 1.0
-BOND CREATED 4 4 5 1.0 C H
-C C : 4 , H H : 7 , 1.0
-BOND CREATED 4 4 7 1.0 C H
-C C : 4 , H H : 57 , 1.0
-BOND CREATED 4 4 57 1.0 C H
-BONDS [('C', 'C', 1.0, 1.533), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98)]
-idx=5 H Number of bonds : 1
-C C : 4 , H H : 5 , 1.0
-BOND CREATED 5 5 4 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=6 C Number of bonds : 4
-C C : 6 , C C : 10 , 1.0
-BOND CREATED 6 6 10 1.0 C C
-C C : 6 , C C : 27 , 1.0
-BOND CREATED 6 6 27 1.0 C C
-C C : 6 , C C : 41 , 1.0
-BOND CREATED 6 6 41 1.0 C C
-C C : 6 , H H : 76 , 1.0
-BOND CREATED 6 6 76 1.0 C H
-BONDS [('C', 'C', 1.0, 1.533), ('C', 'C', 1.0, 1.517), ('C', 'C', 1.0, 1.535), ('C', 'H', 1.0, 1.0)]
-idx=7 H Number of bonds : 1
-C C : 4 , H H : 7 , 1.0
-BOND CREATED 7 7 4 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=8 H Number of bonds : 1
-H H : 8 , C C : 41 , 1.0
-BOND CREATED 8 8 41 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=9 H Number of bonds : 1
-H H : 9 , C C : 41 , 1.0
-BOND CREATED 9 9 41 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=10 C Number of bonds : 4
-C C : 6 , C C : 10 , 1.0
-BOND CREATED 10 10 6 1.0 C C
-C C : 10 , H H : 12 , 1.0
-BOND CREATED 10 10 12 1.0 C H
-C C : 10 , H H : 13 , 1.0
-BOND CREATED 10 10 13 1.0 C H
-C C : 10 , H H : 38 , 1.0
-BOND CREATED 10 10 38 1.0 C H
-BONDS [('C', 'C', 1.0, 1.533), ('C', 'H', 1.0, 0.979), ('C', 'H', 1.0, 0.979), ('C', 'H', 1.0, 0.98)]
-idx=11 H Number of bonds : 1
-H H : 11 , C C : 20 , 1.0
-BOND CREATED 11 11 20 1.0 H C
-BONDS [('H', 'C', 1.0, 0.979)]
-idx=12 H Number of bonds : 1
-C C : 10 , H H : 12 , 1.0
-BOND CREATED 12 12 10 1.0 H C
-BONDS [('H', 'C', 1.0, 0.979)]
-idx=13 H Number of bonds : 1
-C C : 10 , H H : 13 , 1.0
-BOND CREATED 13 13 10 1.0 H C
-BONDS [('H', 'C', 1.0, 0.979)]
-idx=14 C Number of bonds : 3
-C C : 14 , H H : 15 , 1.0
-BOND CREATED 14 14 15 1.0 C H
-C C : 14 , C C : 43 , 2.0
-BOND CREATED 14 14 43 2.0 C C
-C C : 14 , C C : 67 , 1.0
-BOND CREATED 14 14 67 1.0 C C
-BONDS [('C', 'H', 1.0, 0.95), ('C', 'C', 2.0, 1.389), ('C', 'C', 1.0, 1.443)]
-idx=15 H Number of bonds : 1
-C C : 14 , H H : 15 , 1.0
-BOND CREATED 15 15 14 1.0 H C
-BONDS [('H', 'C', 1.0, 0.95)]
-idx=16 C Number of bonds : 4
-C C : 16 , H H : 19 , 1.0
-BOND CREATED 16 16 19 1.0 C H
-C C : 16 , H H : 22 , 1.0
-BOND CREATED 16 16 22 1.0 C H
-C C : 16 , C C : 44 , 1.0
-BOND CREATED 16 16 44 1.0 C C
-C C : 16 , H H : 50 , 1.0
-BOND CREATED 16 16 50 1.0 C H
-BONDS [('C', 'H', 1.0, 0.981), ('C', 'H', 1.0, 0.98), ('C', 'C', 1.0, 1.537), ('C', 'H', 1.0, 0.979)]
-idx=17 H Number of bonds : 1
-H H : 17 , C C : 53 , 1.0
-BOND CREATED 17 17 53 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=18 H Number of bonds : 1
-H H : 18 , C C : 53 , 1.0
-BOND CREATED 18 18 53 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=19 H Number of bonds : 1
-C C : 16 , H H : 19 , 1.0
-BOND CREATED 19 19 16 1.0 H C
-BONDS [('H', 'C', 1.0, 0.981)]
-idx=20 C Number of bonds : 4
-H H : 11 , C C : 20 , 1.0
-BOND CREATED 20 20 11 1.0 C H
-C C : 20 , H H : 21 , 1.0
-BOND CREATED 20 20 21 1.0 C H
-C C : 20 , C C : 75 , 1.0
-BOND CREATED 20 20 75 1.0 C C
-C C : 20 , H H : 80 , 1.0
-BOND CREATED 20 20 80 1.0 C H
-BONDS [('C', 'H', 1.0, 0.979), ('C', 'H', 1.0, 0.981), ('C', 'C', 1.0, 1.54), ('C', 'H', 1.0, 0.981)]
-idx=21 H Number of bonds : 1
-C C : 20 , H H : 21 , 1.0
-BOND CREATED 21 21 20 1.0 H C
-BONDS [('H', 'C', 1.0, 0.981)]
-idx=22 H Number of bonds : 1
-C C : 16 , H H : 22 , 1.0
-BOND CREATED 22 22 16 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=23 H Number of bonds : 1
-H H : 23 , C C : 77 , 1.0
-BOND CREATED 23 23 77 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=24 C Number of bonds : 4
-C C : 24 , C C : 25 , 1.0
-BOND CREATED 24 24 25 1.0 C C
-C C : 24 , C C : 28 , 1.0
-BOND CREATED 24 24 28 1.0 C C
-C C : 24 , C C : 31 , 1.0
-BOND CREATED 24 24 31 1.0 C C
-C C : 24 , H H : 52 , 1.0
-BOND CREATED 24 24 52 1.0 C H
-BONDS [('C', 'C', 1.0, 1.519), ('C', 'C', 1.0, 1.535), ('C', 'C', 1.0, 1.536), ('C', 'H', 1.0, 1.0)]
-idx=25 C Number of bonds : 3
-C C : 24 , C C : 25 , 1.0
-BOND CREATED 25 25 24 1.0 C C
-C C : 25 , C C : 47 , 1.5
-BOND CREATED 25 25 47 1.5 C C
-C C : 25 , C C : 51 , 1.5
-BOND CREATED 25 25 51 1.5 C C
-BONDS [('C', 'C', 1.0, 1.519), ('C', 'C', 1.5, 1.402), ('C', 'C', 1.5, 1.415)]
-idx=26 C Number of bonds : 3
-N N : 0 , C C : 26 , 1.0
-BOND CREATED 26 26 0 1.0 C N
-C C : 26 , C C : 27 , 1.5
-BOND CREATED 26 26 27 1.5 C C
-C C : 26 , C C : 66 , 1.5
-BOND CREATED 26 26 66 1.5 C C
-BONDS [('C', 'N', 1.0, 1.443), ('C', 'C', 1.5, 1.409), ('C', 'C', 1.5, 1.41)]
-idx=27 C Number of bonds : 3
-C C : 6 , C C : 27 , 1.0
-BOND CREATED 27 27 6 1.0 C C
-C C : 26 , C C : 27 , 1.5
-BOND CREATED 27 27 26 1.5 C C
-C C : 27 , C C : 36 , 1.5
-BOND CREATED 27 27 36 1.5 C C
-BONDS [('C', 'C', 1.0, 1.517), ('C', 'C', 1.5, 1.409), ('C', 'C', 1.5, 1.398)]
-idx=28 C Number of bonds : 4
-C C : 24 , C C : 28 , 1.0
-BOND CREATED 28 28 24 1.0 C C
-C C : 28 , H H : 29 , 1.0
-BOND CREATED 28 28 29 1.0 C H
-C C : 28 , H H : 30 , 1.0
-BOND CREATED 28 28 30 1.0 C H
-C C : 28 , H H : 35 , 1.0
-BOND CREATED 28 28 35 1.0 C H
-BONDS [('C', 'C', 1.0, 1.535), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98)]
-idx=29 H Number of bonds : 1
-C C : 28 , H H : 29 , 1.0
-BOND CREATED 29 29 28 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=30 H Number of bonds : 1
-C C : 28 , H H : 30 , 1.0
-BOND CREATED 30 30 28 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=31 C Number of bonds : 4
-C C : 24 , C C : 31 , 1.0
-BOND CREATED 31 31 24 1.0 C C
-C C : 31 , H H : 32 , 1.0
-BOND CREATED 31 31 32 1.0 C H
-C C : 31 , H H : 33 , 1.0
-BOND CREATED 31 31 33 1.0 C H
-C C : 31 , H H : 34 , 1.0
-BOND CREATED 31 31 34 1.0 C H
-BONDS [('C', 'C', 1.0, 1.536), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98)]
-idx=32 H Number of bonds : 1
-C C : 31 , H H : 32 , 1.0
-BOND CREATED 32 32 31 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=33 H Number of bonds : 1
-C C : 31 , H H : 33 , 1.0
-BOND CREATED 33 33 31 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=34 H Number of bonds : 1
-C C : 31 , H H : 34 , 1.0
-BOND CREATED 34 34 31 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=35 H Number of bonds : 1
-C C : 28 , H H : 35 , 1.0
-BOND CREATED 35 35 28 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=36 C Number of bonds : 3
-C C : 27 , C C : 36 , 1.5
-BOND CREATED 36 36 27 1.5 C C
-C C : 36 , H H : 37 , 1.0
-BOND CREATED 36 36 37 1.0 C H
-C C : 36 , C C : 68 , 1.5
-BOND CREATED 36 36 68 1.5 C C
-BONDS [('C', 'C', 1.5, 1.398), ('C', 'H', 1.0, 0.951), ('C', 'C', 1.5, 1.385)]
-idx=37 H Number of bonds : 1
-C C : 36 , H H : 37 , 1.0
-BOND CREATED 37 37 36 1.0 H C
-BONDS [('H', 'C', 1.0, 0.951)]
-idx=38 H Number of bonds : 1
-C C : 10 , H H : 38 , 1.0
-BOND CREATED 38 38 10 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=39 H Number of bonds : 1
-H H : 39 , C C : 68 , 1.0
-BOND CREATED 39 39 68 1.0 H C
-BONDS [('H', 'C', 1.0, 0.95)]
-idx=40 H Number of bonds : 1
-H H : 40 , C C : 72 , 1.0
-BOND CREATED 40 40 72 1.0 H C
-BONDS [('H', 'C', 1.0, 0.95)]
-idx=41 C Number of bonds : 4
-C C : 6 , C C : 41 , 1.0
-BOND CREATED 41 41 6 1.0 C C
-H H : 8 , C C : 41 , 1.0
-BOND CREATED 41 41 8 1.0 C H
-H H : 9 , C C : 41 , 1.0
-BOND CREATED 41 41 9 1.0 C H
-C C : 41 , H H : 42 , 1.0
-BOND CREATED 41 41 42 1.0 C H
-BONDS [('C', 'C', 1.0, 1.535), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98)]
-idx=42 H Number of bonds : 1
-C C : 41 , H H : 42 , 1.0
-BOND CREATED 42 42 41 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=43 C Number of bonds : 3
-N N : 1 , C C : 43 , 1.0
-BOND CREATED 43 43 1 1.0 C N
-C C : 14 , C C : 43 , 2.0
-BOND CREATED 43 43 14 2.0 C C
-C C : 43 , C C : 44 , 1.0
-BOND CREATED 43 43 44 1.0 C C
-BONDS [('C', 'N', 1.0, 1.372), ('C', 'C', 2.0, 1.389), ('C', 'C', 1.0, 1.564)]
-idx=44 C Number of bonds : 4
-C C : 16 , C C : 44 , 1.0
-BOND CREATED 44 44 16 1.0 C C
-C C : 43 , C C : 44 , 1.0
-BOND CREATED 44 44 43 1.0 C C
-C C : 44 , C C : 45 , 1.0
-BOND CREATED 44 44 45 1.0 C C
-C C : 44 , C C : 53 , 1.0
-BOND CREATED 44 44 53 1.0 C C
-BONDS [('C', 'C', 1.0, 1.537), ('C', 'C', 1.0, 1.564), ('C', 'C', 1.0, 1.538), ('C', 'C', 1.0, 1.544)]
-idx=45 C Number of bonds : 4
-C C : 44 , C C : 45 , 1.0
-BOND CREATED 45 45 44 1.0 C C
-C C : 45 , H H : 46 , 1.0
-BOND CREATED 45 45 46 1.0 C H
-C C : 45 , H H : 48 , 1.0
-BOND CREATED 45 45 48 1.0 C H
-C C : 45 , H H : 55 , 1.0
-BOND CREATED 45 45 55 1.0 C H
-BONDS [('C', 'C', 1.0, 1.538), ('C', 'H', 1.0, 0.981), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.979)]
-idx=46 H Number of bonds : 1
-C C : 45 , H H : 46 , 1.0
-BOND CREATED 46 46 45 1.0 H C
-BONDS [('H', 'C', 1.0, 0.981)]
-idx=47 C Number of bonds : 3
-C C : 25 , C C : 47 , 1.5
-BOND CREATED 47 47 25 1.5 C C
-C C : 47 , C C : 58 , 1.5
-BOND CREATED 47 47 58 1.5 C C
-C C : 47 , H H : 59 , 1.0
-BOND CREATED 47 47 59 1.0 C H
-BONDS [('C', 'C', 1.5, 1.402), ('C', 'C', 1.5, 1.382), ('C', 'H', 1.0, 0.95)]
-idx=48 H Number of bonds : 1
-C C : 45 , H H : 48 , 1.0
-BOND CREATED 48 48 45 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=49 C Number of bonds : 3
-C C : 49 , C C : 56 , 1.5
-BOND CREATED 49 49 56 1.5 C C
-C C : 49 , C C : 58 , 1.5
-BOND CREATED 49 49 58 1.5 C C
-C C : 49 , H H : 61 , 1.0
-BOND CREATED 49 49 61 1.0 C H
-BONDS [('C', 'C', 1.5, 1.398), ('C', 'C', 1.5, 1.387), ('C', 'H', 1.0, 0.95)]
-idx=50 H Number of bonds : 1
-C C : 16 , H H : 50 , 1.0
-BOND CREATED 50 50 16 1.0 H C
-BONDS [('H', 'C', 1.0, 0.979)]
-idx=51 C Number of bonds : 3
-N N : 1 , C C : 51 , 1.0
-BOND CREATED 51 51 1 1.0 C N
-C C : 25 , C C : 51 , 1.5
-BOND CREATED 51 51 25 1.5 C C
-C C : 51 , C C : 56 , 1.5
-BOND CREATED 51 51 56 1.5 C C
-BONDS [('C', 'N', 1.0, 1.433), ('C', 'C', 1.5, 1.415), ('C', 'C', 1.5, 1.42)]
-idx=52 H Number of bonds : 1
-C C : 24 , H H : 52 , 1.0
-BOND CREATED 52 52 24 1.0 H C
-BONDS [('H', 'C', 1.0, 1.0)]
-idx=53 C Number of bonds : 4
-H H : 17 , C C : 53 , 1.0
-BOND CREATED 53 53 17 1.0 C H
-H H : 18 , C C : 53 , 1.0
-BOND CREATED 53 53 18 1.0 C H
-C C : 44 , C C : 53 , 1.0
-BOND CREATED 53 53 44 1.0 C C
-C C : 53 , H H : 54 , 1.0
-BOND CREATED 53 53 54 1.0 C H
-BONDS [('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98), ('C', 'C', 1.0, 1.544), ('C', 'H', 1.0, 0.98)]
-idx=54 H Number of bonds : 1
-C C : 53 , H H : 54 , 1.0
-BOND CREATED 54 54 53 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=55 H Number of bonds : 1
-C C : 45 , H H : 55 , 1.0
-BOND CREATED 55 55 45 1.0 H C
-BONDS [('H', 'C', 1.0, 0.979)]
-idx=56 C Number of bonds : 3
-C C : 2 , C C : 56 , 1.0
-BOND CREATED 56 56 2 1.0 C C
-C C : 49 , C C : 56 , 1.5
-BOND CREATED 56 56 49 1.5 C C
-C C : 51 , C C : 56 , 1.5
-BOND CREATED 56 56 51 1.5 C C
-BONDS [('C', 'C', 1.0, 1.52), ('C', 'C', 1.5, 1.398), ('C', 'C', 1.5, 1.42)]
-idx=57 H Number of bonds : 1
-C C : 4 , H H : 57 , 1.0
-BOND CREATED 57 57 4 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=58 C Number of bonds : 3
-C C : 47 , C C : 58 , 1.5
-BOND CREATED 58 58 47 1.5 C C
-C C : 49 , C C : 58 , 1.5
-BOND CREATED 58 58 49 1.5 C C
-C C : 58 , H H : 60 , 1.0
-BOND CREATED 58 58 60 1.0 C H
-BONDS [('C', 'C', 1.5, 1.382), ('C', 'C', 1.5, 1.387), ('C', 'H', 1.0, 0.951)]
-idx=59 H Number of bonds : 1
-C C : 47 , H H : 59 , 1.0
-BOND CREATED 59 59 47 1.0 H C
-BONDS [('H', 'C', 1.0, 0.95)]
-idx=60 H Number of bonds : 1
-C C : 58 , H H : 60 , 1.0
-BOND CREATED 60 60 58 1.0 H C
-BONDS [('H', 'C', 1.0, 0.951)]
-idx=61 H Number of bonds : 1
-C C : 49 , H H : 61 , 1.0
-BOND CREATED 61 61 49 1.0 H C
-BONDS [('H', 'C', 1.0, 0.95)]
-idx=62 C Number of bonds : 4
-C C : 2 , C C : 62 , 1.0
-BOND CREATED 62 62 2 1.0 C C
-H H : 3 , C C : 62 , 1.0
-BOND CREATED 62 62 3 1.0 C H
-C C : 62 , H H : 64 , 1.0
-BOND CREATED 62 62 64 1.0 C H
-C C : 62 , H H : 65 , 1.0
-BOND CREATED 62 62 65 1.0 C H
-BONDS [('C', 'C', 1.0, 1.528), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98)]
-idx=63 H Number of bonds : 1
-C C : 2 , H H : 63 , 1.0
-BOND CREATED 63 63 2 1.0 H C
-BONDS [('H', 'C', 1.0, 1.0)]
-idx=64 H Number of bonds : 1
-C C : 62 , H H : 64 , 1.0
-BOND CREATED 64 64 62 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=65 H Number of bonds : 1
-C C : 62 , H H : 65 , 1.0
-BOND CREATED 65 65 62 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=66 C Number of bonds : 3
-C C : 26 , C C : 66 , 1.5
-BOND CREATED 66 66 26 1.5 C C
-C C : 66 , C C : 72 , 1.5
-BOND CREATED 66 66 72 1.5 C C
-C C : 66 , C C : 74 , 1.0
-BOND CREATED 66 66 74 1.0 C C
-BONDS [('C', 'C', 1.5, 1.41), ('C', 'C', 1.5, 1.397), ('C', 'C', 1.0, 1.523)]
-idx=67 C Number of bonds : 3
-N N : 0 , C C : 67 , 2.0
-BOND CREATED 67 67 0 2.0 C N
-C C : 14 , C C : 67 , 1.0
-BOND CREATED 67 67 14 1.0 C C
-C C : 67 , C C : 75 , 1.0
-BOND CREATED 67 67 75 1.0 C C
-BONDS [('C', 'N', 2.0, 1.315), ('C', 'C', 1.0, 1.443), ('C', 'C', 1.0, 1.559)]
-idx=68 C Number of bonds : 3
-C C : 36 , C C : 68 , 1.5
-BOND CREATED 68 68 36 1.5 C C
-H H : 39 , C C : 68 , 1.0
-BOND CREATED 68 68 39 1.0 C H
-C C : 68 , C C : 72 , 1.5
-BOND CREATED 68 68 72 1.5 C C
-BONDS [('C', 'C', 1.5, 1.385), ('C', 'H', 1.0, 0.95), ('C', 'C', 1.5, 1.386)]
-idx=69 H Number of bonds : 1
-H H : 69 , C C : 70 , 1.0
-BOND CREATED 69 69 70 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=70 C Number of bonds : 4
-H H : 69 , C C : 70 , 1.0
-BOND CREATED 70 70 69 1.0 C H
-C C : 70 , H H : 71 , 1.0
-BOND CREATED 70 70 71 1.0 C H
-C C : 70 , H H : 73 , 1.0
-BOND CREATED 70 70 73 1.0 C H
-C C : 70 , C C : 74 , 1.0
-BOND CREATED 70 70 74 1.0 C C
-BONDS [('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98), ('C', 'C', 1.0, 1.535)]
-idx=71 H Number of bonds : 1
-C C : 70 , H H : 71 , 1.0
-BOND CREATED 71 71 70 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=72 C Number of bonds : 3
-H H : 40 , C C : 72 , 1.0
-BOND CREATED 72 72 40 1.0 C H
-C C : 66 , C C : 72 , 1.5
-BOND CREATED 72 72 66 1.5 C C
-C C : 68 , C C : 72 , 1.5
-BOND CREATED 72 72 68 1.5 C C
-BONDS [('C', 'H', 1.0, 0.95), ('C', 'C', 1.5, 1.397), ('C', 'C', 1.5, 1.386)]
-idx=73 H Number of bonds : 1
-C C : 70 , H H : 73 , 1.0
-BOND CREATED 73 73 70 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=74 C Number of bonds : 4
-C C : 66 , C C : 74 , 1.0
-BOND CREATED 74 74 66 1.0 C C
-C C : 70 , C C : 74 , 1.0
-BOND CREATED 74 74 70 1.0 C C
-C C : 74 , C C : 86 , 1.0
-BOND CREATED 74 74 86 1.0 C C
-C C : 74 , H H : 89 , 1.0
-BOND CREATED 74 74 89 1.0 C H
-BONDS [('C', 'C', 1.0, 1.523), ('C', 'C', 1.0, 1.535), ('C', 'C', 1.0, 1.532), ('C', 'H', 1.0, 1.0)]
-idx=75 C Number of bonds : 4
-C C : 20 , C C : 75 , 1.0
-BOND CREATED 75 75 20 1.0 C C
-C C : 67 , C C : 75 , 1.0
-BOND CREATED 75 75 67 1.0 C C
-C C : 75 , C C : 77 , 1.0
-BOND CREATED 75 75 77 1.0 C C
-C C : 75 , C C : 81 , 1.0
-BOND CREATED 75 75 81 1.0 C C
-BONDS [('C', 'C', 1.0, 1.54), ('C', 'C', 1.0, 1.559), ('C', 'C', 1.0, 1.546), ('C', 'C', 1.0, 1.535)]
-idx=76 H Number of bonds : 1
-C C : 6 , H H : 76 , 1.0
-BOND CREATED 76 76 6 1.0 H C
-BONDS [('H', 'C', 1.0, 1.0)]
-idx=77 C Number of bonds : 4
-H H : 23 , C C : 77 , 1.0
-BOND CREATED 77 77 23 1.0 C H
-C C : 75 , C C : 77 , 1.0
-BOND CREATED 77 77 75 1.0 C C
-C C : 77 , H H : 78 , 1.0
-BOND CREATED 77 77 78 1.0 C H
-C C : 77 , H H : 79 , 1.0
-BOND CREATED 77 77 79 1.0 C H
-BONDS [('C', 'H', 1.0, 0.98), ('C', 'C', 1.0, 1.546), ('C', 'H', 1.0, 0.981), ('C', 'H', 1.0, 0.98)]
-idx=78 H Number of bonds : 1
-C C : 77 , H H : 78 , 1.0
-BOND CREATED 78 78 77 1.0 H C
-BONDS [('H', 'C', 1.0, 0.981)]
-idx=79 H Number of bonds : 1
-C C : 77 , H H : 79 , 1.0
-BOND CREATED 79 79 77 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=80 H Number of bonds : 1
-C C : 20 , H H : 80 , 1.0
-BOND CREATED 80 80 20 1.0 H C
-BONDS [('H', 'C', 1.0, 0.981)]
-idx=81 C Number of bonds : 4
-C C : 75 , C C : 81 , 1.0
-BOND CREATED 81 81 75 1.0 C C
-C C : 81 , H H : 82 , 1.0
-BOND CREATED 81 81 82 1.0 C H
-C C : 81 , H H : 83 , 1.0
-BOND CREATED 81 81 83 1.0 C H
-C C : 81 , H H : 84 , 1.0
-BOND CREATED 81 81 84 1.0 C H
-BONDS [('C', 'C', 1.0, 1.535), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98)]
-idx=82 H Number of bonds : 1
-C C : 81 , H H : 82 , 1.0
-BOND CREATED 82 82 81 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=83 H Number of bonds : 1
-C C : 81 , H H : 83 , 1.0
-BOND CREATED 83 83 81 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=84 H Number of bonds : 1
-C C : 81 , H H : 84 , 1.0
-BOND CREATED 84 84 81 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=85 H Number of bonds : 1
-H H : 85 , C C : 86 , 1.0
-BOND CREATED 85 85 86 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=86 C Number of bonds : 4
-C C : 74 , C C : 86 , 1.0
-BOND CREATED 86 86 74 1.0 C C
-H H : 85 , C C : 86 , 1.0
-BOND CREATED 86 86 85 1.0 C H
-C C : 86 , H H : 87 , 1.0
-BOND CREATED 86 86 87 1.0 C H
-C C : 86 , H H : 88 , 1.0
-BOND CREATED 86 86 88 1.0 C H
-BONDS [('C', 'C', 1.0, 1.532), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.979), ('C', 'H', 1.0, 0.979)]
-idx=87 H Number of bonds : 1
-C C : 86 , H H : 87 , 1.0
-BOND CREATED 87 87 86 1.0 H C
-BONDS [('H', 'C', 1.0, 0.979)]
-idx=88 H Number of bonds : 1
-C C : 86 , H H : 88 , 1.0
-BOND CREATED 88 88 86 1.0 H C
-BONDS [('H', 'C', 1.0, 0.979)]
-idx=89 H Number of bonds : 1
-C C : 74 , H H : 89 , 1.0
-BOND CREATED 89 89 74 1.0 H C
-BONDS [('H', 'C', 1.0, 1.0)]
-<rdkit.Chem.rdchem.Mol object at 0x1be98a2c0>
-CREATE BONDS: Number of atoms in ligand object and RDKit MOL are equal: 24 24
-idx=0 N Number of bonds : 2
-N N : 0 , C C : 19 , 2.0
-BOND CREATED 0 0 19 2.0 N C
-N N : 0 , C C : 21 , 1.0
-BOND CREATED 0 0 21 1.0 N C
-BONDS [('N', 'C', 2.0, 1.318), ('N', 'C', 1.0, 1.463)]
-idx=1 N Number of bonds : 2
-N N : 1 , C C : 2 , 1.0
-BOND CREATED 1 1 2 1.0 N C
-N N : 1 , C C : 19 , 1.0
-BOND CREATED 1 1 19 1.0 N C
-BONDS [('N', 'C', 1.0, 1.464), ('N', 'C', 1.0, 1.323)]
-idx=2 C Number of bonds : 4
-N N : 1 , C C : 2 , 1.0
-BOND CREATED 2 2 1 1.0 C N
-C C : 2 , H H : 3 , 1.0
-BOND CREATED 2 2 3 1.0 C H
-C C : 2 , C C : 5 , 1.0
-BOND CREATED 2 2 5 1.0 C C
-C C : 2 , C C : 8 , 1.0
-BOND CREATED 2 2 8 1.0 C C
-BONDS [('C', 'N', 1.0, 1.464), ('C', 'H', 1.0, 1.0), ('C', 'C', 1.0, 1.526), ('C', 'C', 1.0, 1.523)]
-idx=3 H Number of bonds : 1
-C C : 2 , H H : 3 , 1.0
-BOND CREATED 3 3 2 1.0 H C
-BONDS [('H', 'C', 1.0, 1.0)]
-idx=4 H Number of bonds : 1
-H H : 4 , C C : 5 , 1.0
-BOND CREATED 4 4 5 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=5 C Number of bonds : 4
-C C : 2 , C C : 5 , 1.0
-BOND CREATED 5 5 2 1.0 C C
-H H : 4 , C C : 5 , 1.0
-BOND CREATED 5 5 4 1.0 C H
-C C : 5 , H H : 6 , 1.0
-BOND CREATED 5 5 6 1.0 C H
-C C : 5 , H H : 10 , 1.0
-BOND CREATED 5 5 10 1.0 C H
-BONDS [('C', 'C', 1.0, 1.526), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98)]
-idx=6 H Number of bonds : 1
-C C : 5 , H H : 6 , 1.0
-BOND CREATED 6 6 5 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=7 H Number of bonds : 1
-H H : 7 , C C : 16 , 1.0
-BOND CREATED 7 7 16 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=8 C Number of bonds : 4
-C C : 2 , C C : 8 , 1.0
-BOND CREATED 8 8 2 1.0 C C
-C C : 8 , H H : 9 , 1.0
-BOND CREATED 8 8 9 1.0 C H
-C C : 8 , H H : 11 , 1.0
-BOND CREATED 8 8 11 1.0 C H
-C C : 8 , H H : 12 , 1.0
-BOND CREATED 8 8 12 1.0 C H
-BONDS [('C', 'C', 1.0, 1.523), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.981), ('C', 'H', 1.0, 0.98)]
-idx=9 H Number of bonds : 1
-C C : 8 , H H : 9 , 1.0
-BOND CREATED 9 9 8 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=10 H Number of bonds : 1
-C C : 5 , H H : 10 , 1.0
-BOND CREATED 10 10 5 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=11 H Number of bonds : 1
-C C : 8 , H H : 11 , 1.0
-BOND CREATED 11 11 8 1.0 H C
-BONDS [('H', 'C', 1.0, 0.981)]
-idx=12 H Number of bonds : 1
-C C : 8 , H H : 12 , 1.0
-BOND CREATED 12 12 8 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=13 C Number of bonds : 4
-C C : 13 , H H : 14 , 1.0
-BOND CREATED 13 13 14 1.0 C H
-C C : 13 , H H : 15 , 1.0
-BOND CREATED 13 13 15 1.0 C H
-C C : 13 , C C : 21 , 1.0
-BOND CREATED 13 13 21 1.0 C C
-C C : 13 , H H : 23 , 1.0
-BOND CREATED 13 13 23 1.0 C H
-BONDS [('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98), ('C', 'C', 1.0, 1.519), ('C', 'H', 1.0, 0.98)]
-idx=14 H Number of bonds : 1
-C C : 13 , H H : 14 , 1.0
-BOND CREATED 14 14 13 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=15 H Number of bonds : 1
-C C : 13 , H H : 15 , 1.0
-BOND CREATED 15 15 13 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=16 C Number of bonds : 4
-H H : 7 , C C : 16 , 1.0
-BOND CREATED 16 16 7 1.0 C H
-C C : 16 , H H : 17 , 1.0
-BOND CREATED 16 16 17 1.0 C H
-C C : 16 , H H : 18 , 1.0
-BOND CREATED 16 16 18 1.0 C H
-C C : 16 , C C : 21 , 1.0
-BOND CREATED 16 16 21 1.0 C C
-BONDS [('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.979), ('C', 'H', 1.0, 0.98), ('C', 'C', 1.0, 1.533)]
-idx=17 H Number of bonds : 1
-C C : 16 , H H : 17 , 1.0
-BOND CREATED 17 17 16 1.0 H C
-BONDS [('H', 'C', 1.0, 0.979)]
-idx=18 H Number of bonds : 1
-C C : 16 , H H : 18 , 1.0
-BOND CREATED 18 18 16 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=19 C Number of bonds : 3
-N N : 0 , C C : 19 , 2.0
-BOND CREATED 19 19 0 2.0 C N
-N N : 1 , C C : 19 , 1.0
-BOND CREATED 19 19 1 1.0 C N
-C C : 19 , H H : 20 , 1.0
-BOND CREATED 19 19 20 1.0 C H
-BONDS [('C', 'N', 2.0, 1.318), ('C', 'N', 1.0, 1.323), ('C', 'H', 1.0, 0.95)]
-idx=20 H Number of bonds : 1
-C C : 19 , H H : 20 , 1.0
-BOND CREATED 20 20 19 1.0 H C
-BONDS [('H', 'C', 1.0, 0.95)]
-idx=21 C Number of bonds : 4
-N N : 0 , C C : 21 , 1.0
-BOND CREATED 21 21 0 1.0 C N
-C C : 13 , C C : 21 , 1.0
-BOND CREATED 21 21 13 1.0 C C
-C C : 16 , C C : 21 , 1.0
-BOND CREATED 21 21 16 1.0 C C
-C C : 21 , H H : 22 , 1.0
-BOND CREATED 21 21 22 1.0 C H
-BONDS [('C', 'N', 1.0, 1.463), ('C', 'C', 1.0, 1.519), ('C', 'C', 1.0, 1.533), ('C', 'H', 1.0, 1.0)]
-idx=22 H Number of bonds : 1
-C C : 21 , H H : 22 , 1.0
-BOND CREATED 22 22 21 1.0 H C
-BONDS [('H', 'C', 1.0, 1.0)]
-idx=23 H Number of bonds : 1
-C C : 13 , H H : 23 , 1.0
-BOND CREATED 23 23 13 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-CELL.CREATE_BONDS: error creating bonds for atom: 
-------------- Cell2mol ATOM Object ----------------
- Version                      = 0.1
- Type                         = atom
- Label                        = C
- Atomic Number                = 6
- Index in Molecule            = 105
- Index in Ligand              = 19
- Metal Adjacency (mconnec)    = 0
- Regular Adjacencies (connec) = 0
- Atom Charge                  = 0.0
-----------------------------------------------------
-
- of ligand: 
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 24
- Formula                      = H15-C7-N2
- Has Adjacency Matrix         = YES
- Total Charge                 = -1
- Smiles                       = [H]C(=NC([H])(C([H])([H])[H])C([H])([H])[H])[N-]C([H])(C([H])([H])[H])C([H])([H])[H]
- Origin                       = split_complex
- Number of Groups             = 2
----------------------------------------------------
-
-
-CELL.CREATE_BONDS: count differs from atom.mconnec: 1, 0
-0 N
-N C 1.0
-0 26
-N C 2.0
-0 67
-Fe N 0
-1 N
-N C 1.0
-1 43
-N C 1.0
-1 51
-Fe N 0
-2 C
-C C 1.0
-2 4
-C C 1.0
-2 56
-C C 1.0
-2 62
-C H 1.0
-2 63
-3 H
-H C 1.0
-3 62
-4 C
-C C 1.0
-4 2
-C H 1.0
-4 5
-C H 1.0
-4 7
-C H 1.0
-4 57
-5 H
-H C 1.0
-5 4
-6 C
-C C 1.0
-6 10
-C C 1.0
-6 27
-C C 1.0
-6 41
-C H 1.0
-6 76
-7 H
-H C 1.0
-7 4
-8 H
-H C 1.0
-8 41
-9 H
-H C 1.0
-9 41
-10 C
-C C 1.0
-10 6
-C H 1.0
-10 12
-C H 1.0
-10 13
-C H 1.0
-10 38
-11 H
-H C 1.0
-11 20
-12 H
-H C 1.0
-12 10
-13 H
-H C 1.0
-13 10
-14 C
-C H 1.0
-14 15
-C C 2.0
-14 43
-C C 1.0
-14 67
-15 H
-H C 1.0
-15 14
-16 C
-C H 1.0
-16 19
-C H 1.0
-16 22
-C C 1.0
-16 44
-C H 1.0
-16 50
-17 H
-H C 1.0
-17 53
-18 H
-H C 1.0
-18 53
-19 H
-H C 1.0
-19 16
-20 C
-C H 1.0
-20 11
-C H 1.0
-20 21
-C C 1.0
-20 75
-C H 1.0
-20 80
-21 H
-H C 1.0
-21 20
-22 H
-H C 1.0
-22 16
-23 H
-H C 1.0
-23 77
-24 C
-C C 1.0
-24 25
-C C 1.0
-24 28
-C C 1.0
-24 31
-C H 1.0
-24 52
-25 C
-C C 1.0
-25 24
-C C 1.5
-25 47
-C C 1.5
-25 51
-26 C
-C N 1.0
-26 0
-C C 1.5
-26 27
-C C 1.5
-26 66
-27 C
-C C 1.0
-27 6
-C C 1.5
-27 26
-C C 1.5
-27 36
-28 C
-C C 1.0
-28 24
-C H 1.0
-28 29
-C H 1.0
-28 30
-C H 1.0
-28 35
-29 H
-H C 1.0
-29 28
-30 H
-H C 1.0
-30 28
-31 C
-C C 1.0
-31 24
-C H 1.0
-31 32
-C H 1.0
-31 33
-C H 1.0
-31 34
-32 H
-H C 1.0
-32 31
-33 H
-H C 1.0
-33 31
-34 H
-H C 1.0
-34 31
-35 H
-H C 1.0
-35 28
-36 C
-C C 1.5
-36 27
-C H 1.0
-36 37
-C C 1.5
-36 68
-37 H
-H C 1.0
-37 36
-38 H
-H C 1.0
-38 10
-39 H
-H C 1.0
-39 68
-40 H
-H C 1.0
-40 72
-41 C
-C C 1.0
-41 6
-C H 1.0
-41 8
-C H 1.0
-41 9
-C H 1.0
-41 42
-42 H
-H C 1.0
-42 41
-43 C
-C N 1.0
-43 1
-C C 2.0
-43 14
-C C 1.0
-43 44
-44 C
-C C 1.0
-44 16
-C C 1.0
-44 43
-C C 1.0
-44 45
-C C 1.0
-44 53
-45 C
-C C 1.0
-45 44
-C H 1.0
-45 46
-C H 1.0
-45 48
-C H 1.0
-45 55
-46 H
-H C 1.0
-46 45
-47 C
-C C 1.5
-47 25
-C C 1.5
-47 58
-C H 1.0
-47 59
-48 H
-H C 1.0
-48 45
-49 C
-C C 1.5
-49 56
-C C 1.5
-49 58
-C H 1.0
-49 61
-50 H
-H C 1.0
-50 16
-51 C
-C N 1.0
-51 1
-C C 1.5
-51 25
-C C 1.5
-51 56
-52 H
-H C 1.0
-52 24
-53 C
-C H 1.0
-53 17
-C H 1.0
-53 18
-C C 1.0
-53 44
-C H 1.0
-53 54
-54 H
-H C 1.0
-54 53
-55 H
-H C 1.0
-55 45
-56 C
-C C 1.0
-56 2
-C C 1.5
-56 49
-C C 1.5
-56 51
-57 H
-H C 1.0
-57 4
-58 C
-C C 1.5
-58 47
-C C 1.5
-58 49
-C H 1.0
-58 60
-59 H
-H C 1.0
-59 47
-60 H
-H C 1.0
-60 58
-61 H
-H C 1.0
-61 49
-62 C
-C C 1.0
-62 2
-C H 1.0
-62 3
-C H 1.0
-62 64
-C H 1.0
-62 65
-63 H
-H C 1.0
-63 2
-64 H
-H C 1.0
-64 62
-65 H
-H C 1.0
-65 62
-66 C
-C C 1.5
-66 26
-C C 1.5
-66 72
-C C 1.0
-66 74
-67 C
-C N 2.0
-67 0
-C C 1.0
-67 14
-C C 1.0
-67 75
-68 C
-C C 1.5
-68 36
-C H 1.0
-68 39
-C C 1.5
-68 72
-69 H
-H C 1.0
-69 70
-70 C
-C H 1.0
-70 69
-C H 1.0
-70 71
-C H 1.0
-70 73
-C C 1.0
-70 74
-71 H
-H C 1.0
-71 70
-72 C
-C H 1.0
-72 40
-C C 1.5
-72 66
-C C 1.5
-72 68
-73 H
-H C 1.0
-73 70
-74 C
-C C 1.0
-74 66
-C C 1.0
-74 70
-C C 1.0
-74 86
-C H 1.0
-74 89
-75 C
-C C 1.0
-75 20
-C C 1.0
-75 67
-C C 1.0
-75 77
-C C 1.0
-75 81
-76 H
-H C 1.0
-76 6
-77 C
-C H 1.0
-77 23
-C C 1.0
-77 75
-C H 1.0
-77 78
-C H 1.0
-77 79
-78 H
-H C 1.0
-78 77
-79 H
-H C 1.0
-79 77
-80 H
-H C 1.0
-80 20
-81 C
-C C 1.0
-81 75
-C H 1.0
-81 82
-C H 1.0
-81 83
-C H 1.0
-81 84
-82 H
-H C 1.0
-82 81
-83 H
-H C 1.0
-83 81
-84 H
-H C 1.0
-84 81
-85 H
-H C 1.0
-85 86
-86 C
-C C 1.0
-86 74
-C H 1.0
-86 85
-C H 1.0
-86 87
-C H 1.0
-86 88
-87 H
-H C 1.0
-87 86
-88 H
-H C 1.0
-88 86
-89 H
-H C 1.0
-89 74
-<rdkit.Chem.rdchem.Mol object at 0x1bf7766e0>
-0 N
-N C 2.0
-0 19
-N C 1.0
-0 21
-Fe N 0
-1 N
-N C 1.0
-1 2
-N C 1.0
-1 19
-Fe N 0
-2 C
-C N 1.0
-2 1
-C H 1.0
-2 3
-C C 1.0
-2 5
-C C 1.0
-2 8
-3 H
-H C 1.0
-3 2
-4 H
-H C 1.0
-4 5
-5 C
-C C 1.0
-5 2
-C H 1.0
-5 4
-C H 1.0
-5 6
-C H 1.0
-5 10
-6 H
-H C 1.0
-6 5
-7 H
-H C 1.0
-7 16
-8 C
-C C 1.0
-8 2
-C H 1.0
-8 9
-C H 1.0
-8 11
-C H 1.0
-8 12
-9 H
-H C 1.0
-9 8
-10 H
-H C 1.0
-10 5
-11 H
-H C 1.0
-11 8
-12 H
-H C 1.0
-12 8
-13 C
-C H 1.0
-13 14
-C H 1.0
-13 15
-C C 1.0
-13 21
-C H 1.0
-13 23
-14 H
-H C 1.0
-14 13
-15 H
-H C 1.0
-15 13
-16 C
-C H 1.0
-16 7
-C H 1.0
-16 17
-C H 1.0
-16 18
-C C 1.0
-16 21
-17 H
-H C 1.0
-17 16
-18 H
-H C 1.0
-18 16
-19 C
-C N 2.0
-19 0
-C N 1.0
-19 1
-C H 1.0
-19 20
-Fe C 0
-20 H
-H C 1.0
-20 19
-21 C
-C N 1.0
-21 0
-C C 1.0
-21 13
-C C 1.0
-21 16
-C H 1.0
-21 22
-22 H
-H C 1.0
-22 21
-23 H
-H C 1.0
-23 13
-<rdkit.Chem.rdchem.Mol object at 0x1be89f820>
-CELL.CREATE_BONDS: Creating Bonds for molecule H68-C42-N4-Fe
-<rdkit.Chem.rdchem.Mol object at 0x1be98a440>
-CREATE BONDS: Number of atoms in ligand object and RDKit MOL are equal: 24 24
-idx=0 N Number of bonds : 2
-N N : 0 , C C : 2 , 2.0
-BOND CREATED 0 0 2 2.0 N C
-N N : 0 , C C : 4 , 1.0
-BOND CREATED 0 0 4 1.0 N C
-BONDS [('N', 'C', 2.0, 1.318), ('N', 'C', 1.0, 1.463)]
-idx=1 N Number of bonds : 2
-N N : 1 , C C : 2 , 1.0
-BOND CREATED 1 1 2 1.0 N C
-N N : 1 , C C : 14 , 1.0
-BOND CREATED 1 1 14 1.0 N C
-BONDS [('N', 'C', 1.0, 1.323), ('N', 'C', 1.0, 1.464)]
-idx=2 C Number of bonds : 3
-N N : 0 , C C : 2 , 2.0
-BOND CREATED 2 2 0 2.0 C N
-N N : 1 , C C : 2 , 1.0
-BOND CREATED 2 2 1 1.0 C N
-C C : 2 , H H : 3 , 1.0
-BOND CREATED 2 2 3 1.0 C H
-BONDS [('C', 'N', 2.0, 1.318), ('C', 'N', 1.0, 1.323), ('C', 'H', 1.0, 0.95)]
-idx=3 H Number of bonds : 1
-C C : 2 , H H : 3 , 1.0
-BOND CREATED 3 3 2 1.0 H C
-BONDS [('H', 'C', 1.0, 0.95)]
-idx=4 C Number of bonds : 4
-N N : 0 , C C : 4 , 1.0
-BOND CREATED 4 4 0 1.0 C N
-C C : 4 , H H : 5 , 1.0
-BOND CREATED 4 4 5 1.0 C H
-C C : 4 , C C : 6 , 1.0
-BOND CREATED 4 4 6 1.0 C C
-C C : 4 , C C : 10 , 1.0
-BOND CREATED 4 4 10 1.0 C C
-BONDS [('C', 'N', 1.0, 1.463), ('C', 'H', 1.0, 1.0), ('C', 'C', 1.0, 1.519), ('C', 'C', 1.0, 1.533)]
-idx=5 H Number of bonds : 1
-C C : 4 , H H : 5 , 1.0
-BOND CREATED 5 5 4 1.0 H C
-BONDS [('H', 'C', 1.0, 1.0)]
-idx=6 C Number of bonds : 4
-C C : 4 , C C : 6 , 1.0
-BOND CREATED 6 6 4 1.0 C C
-C C : 6 , H H : 7 , 1.0
-BOND CREATED 6 6 7 1.0 C H
-C C : 6 , H H : 8 , 1.0
-BOND CREATED 6 6 8 1.0 C H
-C C : 6 , H H : 9 , 1.0
-BOND CREATED 6 6 9 1.0 C H
-BONDS [('C', 'C', 1.0, 1.519), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98)]
-idx=7 H Number of bonds : 1
-C C : 6 , H H : 7 , 1.0
-BOND CREATED 7 7 6 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=8 H Number of bonds : 1
-C C : 6 , H H : 8 , 1.0
-BOND CREATED 8 8 6 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=9 H Number of bonds : 1
-C C : 6 , H H : 9 , 1.0
-BOND CREATED 9 9 6 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=10 C Number of bonds : 4
-C C : 4 , C C : 10 , 1.0
-BOND CREATED 10 10 4 1.0 C C
-C C : 10 , H H : 11 , 1.0
-BOND CREATED 10 10 11 1.0 C H
-C C : 10 , H H : 12 , 1.0
-BOND CREATED 10 10 12 1.0 C H
-C C : 10 , H H : 13 , 1.0
-BOND CREATED 10 10 13 1.0 C H
-BONDS [('C', 'C', 1.0, 1.533), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.979)]
-idx=11 H Number of bonds : 1
-C C : 10 , H H : 11 , 1.0
-BOND CREATED 11 11 10 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=12 H Number of bonds : 1
-C C : 10 , H H : 12 , 1.0
-BOND CREATED 12 12 10 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=13 H Number of bonds : 1
-C C : 10 , H H : 13 , 1.0
-BOND CREATED 13 13 10 1.0 H C
-BONDS [('H', 'C', 1.0, 0.979)]
-idx=14 C Number of bonds : 4
-N N : 1 , C C : 14 , 1.0
-BOND CREATED 14 14 1 1.0 C N
-C C : 14 , H H : 15 , 1.0
-BOND CREATED 14 14 15 1.0 C H
-C C : 14 , C C : 16 , 1.0
-BOND CREATED 14 14 16 1.0 C C
-C C : 14 , C C : 20 , 1.0
-BOND CREATED 14 14 20 1.0 C C
-BONDS [('C', 'N', 1.0, 1.464), ('C', 'H', 1.0, 1.0), ('C', 'C', 1.0, 1.523), ('C', 'C', 1.0, 1.526)]
-idx=15 H Number of bonds : 1
-C C : 14 , H H : 15 , 1.0
-BOND CREATED 15 15 14 1.0 H C
-BONDS [('H', 'C', 1.0, 1.0)]
-idx=16 C Number of bonds : 4
-C C : 14 , C C : 16 , 1.0
-BOND CREATED 16 16 14 1.0 C C
-C C : 16 , H H : 17 , 1.0
-BOND CREATED 16 16 17 1.0 C H
-C C : 16 , H H : 18 , 1.0
-BOND CREATED 16 16 18 1.0 C H
-C C : 16 , H H : 19 , 1.0
-BOND CREATED 16 16 19 1.0 C H
-BONDS [('C', 'C', 1.0, 1.523), ('C', 'H', 1.0, 0.981), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98)]
-idx=17 H Number of bonds : 1
-C C : 16 , H H : 17 , 1.0
-BOND CREATED 17 17 16 1.0 H C
-BONDS [('H', 'C', 1.0, 0.981)]
-idx=18 H Number of bonds : 1
-C C : 16 , H H : 18 , 1.0
-BOND CREATED 18 18 16 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=19 H Number of bonds : 1
-C C : 16 , H H : 19 , 1.0
-BOND CREATED 19 19 16 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=20 C Number of bonds : 4
-C C : 14 , C C : 20 , 1.0
-BOND CREATED 20 20 14 1.0 C C
-C C : 20 , H H : 21 , 1.0
-BOND CREATED 20 20 21 1.0 C H
-C C : 20 , H H : 22 , 1.0
-BOND CREATED 20 20 22 1.0 C H
-C C : 20 , H H : 23 , 1.0
-BOND CREATED 20 20 23 1.0 C H
-BONDS [('C', 'C', 1.0, 1.526), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98)]
-idx=21 H Number of bonds : 1
-C C : 20 , H H : 21 , 1.0
-BOND CREATED 21 21 20 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=22 H Number of bonds : 1
-C C : 20 , H H : 22 , 1.0
-BOND CREATED 22 22 20 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=23 H Number of bonds : 1
-C C : 20 , H H : 23 , 1.0
-BOND CREATED 23 23 20 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-<rdkit.Chem.rdchem.Mol object at 0x1be988880>
-CREATE BONDS: Number of atoms in ligand object and RDKit MOL are equal: 90 90
-idx=0 N Number of bonds : 2
-N N : 0 , C C : 3 , 2.0
-BOND CREATED 0 0 3 2.0 N C
-N N : 0 , C C : 32 , 1.0
-BOND CREATED 0 0 32 1.0 N C
-BONDS [('N', 'C', 2.0, 1.315), ('N', 'C', 1.0, 1.443)]
-idx=1 N Number of bonds : 2
-N N : 1 , C C : 6 , 1.0
-BOND CREATED 1 1 6 1.0 N C
-N N : 1 , C C : 61 , 1.0
-BOND CREATED 1 1 61 1.0 N C
-BONDS [('N', 'C', 1.0, 1.372), ('N', 'C', 1.0, 1.433)]
-idx=2 C Number of bonds : 4
-C C : 2 , C C : 3 , 1.0
-BOND CREATED 2 2 3 1.0 C C
-C C : 2 , C C : 8 , 1.0
-BOND CREATED 2 2 8 1.0 C C
-C C : 2 , C C : 12 , 1.0
-BOND CREATED 2 2 12 1.0 C C
-C C : 2 , C C : 16 , 1.0
-BOND CREATED 2 2 16 1.0 C C
-BONDS [('C', 'C', 1.0, 1.559), ('C', 'C', 1.0, 1.546), ('C', 'C', 1.0, 1.535), ('C', 'C', 1.0, 1.54)]
-idx=3 C Number of bonds : 3
-N N : 0 , C C : 3 , 2.0
-BOND CREATED 3 3 0 2.0 C N
-C C : 2 , C C : 3 , 1.0
-BOND CREATED 3 3 2 1.0 C C
-C C : 3 , C C : 4 , 1.0
-BOND CREATED 3 3 4 1.0 C C
-BONDS [('C', 'N', 2.0, 1.315), ('C', 'C', 1.0, 1.559), ('C', 'C', 1.0, 1.443)]
-idx=4 C Number of bonds : 3
-C C : 3 , C C : 4 , 1.0
-BOND CREATED 4 4 3 1.0 C C
-C C : 4 , H H : 5 , 1.0
-BOND CREATED 4 4 5 1.0 C H
-C C : 4 , C C : 6 , 2.0
-BOND CREATED 4 4 6 2.0 C C
-BONDS [('C', 'C', 1.0, 1.443), ('C', 'H', 1.0, 0.95), ('C', 'C', 2.0, 1.389)]
-idx=5 H Number of bonds : 1
-C C : 4 , H H : 5 , 1.0
-BOND CREATED 5 5 4 1.0 H C
-BONDS [('H', 'C', 1.0, 0.95)]
-idx=6 C Number of bonds : 3
-N N : 1 , C C : 6 , 1.0
-BOND CREATED 6 6 1 1.0 C N
-C C : 4 , C C : 6 , 2.0
-BOND CREATED 6 6 4 2.0 C C
-C C : 6 , C C : 7 , 1.0
-BOND CREATED 6 6 7 1.0 C C
-BONDS [('C', 'N', 1.0, 1.372), ('C', 'C', 2.0, 1.389), ('C', 'C', 1.0, 1.564)]
-idx=7 C Number of bonds : 4
-C C : 6 , C C : 7 , 1.0
-BOND CREATED 7 7 6 1.0 C C
-C C : 7 , C C : 20 , 1.0
-BOND CREATED 7 7 20 1.0 C C
-C C : 7 , C C : 24 , 1.0
-BOND CREATED 7 7 24 1.0 C C
-C C : 7 , C C : 28 , 1.0
-BOND CREATED 7 7 28 1.0 C C
-BONDS [('C', 'C', 1.0, 1.564), ('C', 'C', 1.0, 1.538), ('C', 'C', 1.0, 1.537), ('C', 'C', 1.0, 1.544)]
-idx=8 C Number of bonds : 4
-C C : 2 , C C : 8 , 1.0
-BOND CREATED 8 8 2 1.0 C C
-C C : 8 , H H : 9 , 1.0
-BOND CREATED 8 8 9 1.0 C H
-C C : 8 , H H : 10 , 1.0
-BOND CREATED 8 8 10 1.0 C H
-C C : 8 , H H : 11 , 1.0
-BOND CREATED 8 8 11 1.0 C H
-BONDS [('C', 'C', 1.0, 1.546), ('C', 'H', 1.0, 0.981), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98)]
-idx=9 H Number of bonds : 1
-C C : 8 , H H : 9 , 1.0
-BOND CREATED 9 9 8 1.0 H C
-BONDS [('H', 'C', 1.0, 0.981)]
-idx=10 H Number of bonds : 1
-C C : 8 , H H : 10 , 1.0
-BOND CREATED 10 10 8 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=11 H Number of bonds : 1
-C C : 8 , H H : 11 , 1.0
-BOND CREATED 11 11 8 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=12 C Number of bonds : 4
-C C : 2 , C C : 12 , 1.0
-BOND CREATED 12 12 2 1.0 C C
-C C : 12 , H H : 13 , 1.0
-BOND CREATED 12 12 13 1.0 C H
-C C : 12 , H H : 14 , 1.0
-BOND CREATED 12 12 14 1.0 C H
-C C : 12 , H H : 15 , 1.0
-BOND CREATED 12 12 15 1.0 C H
-BONDS [('C', 'C', 1.0, 1.535), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98)]
-idx=13 H Number of bonds : 1
-C C : 12 , H H : 13 , 1.0
-BOND CREATED 13 13 12 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=14 H Number of bonds : 1
-C C : 12 , H H : 14 , 1.0
-BOND CREATED 14 14 12 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=15 H Number of bonds : 1
-C C : 12 , H H : 15 , 1.0
-BOND CREATED 15 15 12 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=16 C Number of bonds : 4
-C C : 2 , C C : 16 , 1.0
-BOND CREATED 16 16 2 1.0 C C
-C C : 16 , H H : 17 , 1.0
-BOND CREATED 16 16 17 1.0 C H
-C C : 16 , H H : 18 , 1.0
-BOND CREATED 16 16 18 1.0 C H
-C C : 16 , H H : 19 , 1.0
-BOND CREATED 16 16 19 1.0 C H
-BONDS [('C', 'C', 1.0, 1.54), ('C', 'H', 1.0, 0.981), ('C', 'H', 1.0, 0.979), ('C', 'H', 1.0, 0.981)]
-idx=17 H Number of bonds : 1
-C C : 16 , H H : 17 , 1.0
-BOND CREATED 17 17 16 1.0 H C
-BONDS [('H', 'C', 1.0, 0.981)]
-idx=18 H Number of bonds : 1
-C C : 16 , H H : 18 , 1.0
-BOND CREATED 18 18 16 1.0 H C
-BONDS [('H', 'C', 1.0, 0.979)]
-idx=19 H Number of bonds : 1
-C C : 16 , H H : 19 , 1.0
-BOND CREATED 19 19 16 1.0 H C
-BONDS [('H', 'C', 1.0, 0.981)]
-idx=20 C Number of bonds : 4
-C C : 7 , C C : 20 , 1.0
-BOND CREATED 20 20 7 1.0 C C
-C C : 20 , H H : 21 , 1.0
-BOND CREATED 20 20 21 1.0 C H
-C C : 20 , H H : 22 , 1.0
-BOND CREATED 20 20 22 1.0 C H
-C C : 20 , H H : 23 , 1.0
-BOND CREATED 20 20 23 1.0 C H
-BONDS [('C', 'C', 1.0, 1.538), ('C', 'H', 1.0, 0.981), ('C', 'H', 1.0, 0.979), ('C', 'H', 1.0, 0.98)]
-idx=21 H Number of bonds : 1
-C C : 20 , H H : 21 , 1.0
-BOND CREATED 21 21 20 1.0 H C
-BONDS [('H', 'C', 1.0, 0.981)]
-idx=22 H Number of bonds : 1
-C C : 20 , H H : 22 , 1.0
-BOND CREATED 22 22 20 1.0 H C
-BONDS [('H', 'C', 1.0, 0.979)]
-idx=23 H Number of bonds : 1
-C C : 20 , H H : 23 , 1.0
-BOND CREATED 23 23 20 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=24 C Number of bonds : 4
-C C : 7 , C C : 24 , 1.0
-BOND CREATED 24 24 7 1.0 C C
-C C : 24 , H H : 25 , 1.0
-BOND CREATED 24 24 25 1.0 C H
-C C : 24 , H H : 26 , 1.0
-BOND CREATED 24 24 26 1.0 C H
-C C : 24 , H H : 27 , 1.0
-BOND CREATED 24 24 27 1.0 C H
-BONDS [('C', 'C', 1.0, 1.537), ('C', 'H', 1.0, 0.981), ('C', 'H', 1.0, 0.979), ('C', 'H', 1.0, 0.98)]
-idx=25 H Number of bonds : 1
-C C : 24 , H H : 25 , 1.0
-BOND CREATED 25 25 24 1.0 H C
-BONDS [('H', 'C', 1.0, 0.981)]
-idx=26 H Number of bonds : 1
-C C : 24 , H H : 26 , 1.0
-BOND CREATED 26 26 24 1.0 H C
-BONDS [('H', 'C', 1.0, 0.979)]
-idx=27 H Number of bonds : 1
-C C : 24 , H H : 27 , 1.0
-BOND CREATED 27 27 24 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=28 C Number of bonds : 4
-C C : 7 , C C : 28 , 1.0
-BOND CREATED 28 28 7 1.0 C C
-C C : 28 , H H : 29 , 1.0
-BOND CREATED 28 28 29 1.0 C H
-C C : 28 , H H : 30 , 1.0
-BOND CREATED 28 28 30 1.0 C H
-C C : 28 , H H : 31 , 1.0
-BOND CREATED 28 28 31 1.0 C H
-BONDS [('C', 'C', 1.0, 1.544), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98)]
-idx=29 H Number of bonds : 1
-C C : 28 , H H : 29 , 1.0
-BOND CREATED 29 29 28 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=30 H Number of bonds : 1
-C C : 28 , H H : 30 , 1.0
-BOND CREATED 30 30 28 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=31 H Number of bonds : 1
-C C : 28 , H H : 31 , 1.0
-BOND CREATED 31 31 28 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=32 C Number of bonds : 3
-N N : 0 , C C : 32 , 1.0
-BOND CREATED 32 32 0 1.0 C N
-C C : 32 , C C : 33 , 1.5
-BOND CREATED 32 32 33 1.5 C C
-C C : 32 , C C : 40 , 1.5
-BOND CREATED 32 32 40 1.5 C C
-BONDS [('C', 'N', 1.0, 1.443), ('C', 'C', 1.5, 1.409), ('C', 'C', 1.5, 1.41)]
-idx=33 C Number of bonds : 3
-C C : 32 , C C : 33 , 1.5
-BOND CREATED 33 33 32 1.5 C C
-C C : 33 , C C : 34 , 1.5
-BOND CREATED 33 33 34 1.5 C C
-C C : 33 , C C : 41 , 1.0
-BOND CREATED 33 33 41 1.0 C C
-BONDS [('C', 'C', 1.5, 1.409), ('C', 'C', 1.5, 1.398), ('C', 'C', 1.0, 1.517)]
-idx=34 C Number of bonds : 3
-C C : 33 , C C : 34 , 1.5
-BOND CREATED 34 34 33 1.5 C C
-C C : 34 , H H : 35 , 1.0
-BOND CREATED 34 34 35 1.0 C H
-C C : 34 , C C : 36 , 1.5
-BOND CREATED 34 34 36 1.5 C C
-BONDS [('C', 'C', 1.5, 1.398), ('C', 'H', 1.0, 0.951), ('C', 'C', 1.5, 1.385)]
-idx=35 H Number of bonds : 1
-C C : 34 , H H : 35 , 1.0
-BOND CREATED 35 35 34 1.0 H C
-BONDS [('H', 'C', 1.0, 0.951)]
-idx=36 C Number of bonds : 3
-C C : 34 , C C : 36 , 1.5
-BOND CREATED 36 36 34 1.5 C C
-C C : 36 , H H : 37 , 1.0
-BOND CREATED 36 36 37 1.0 C H
-C C : 36 , C C : 38 , 1.5
-BOND CREATED 36 36 38 1.5 C C
-BONDS [('C', 'C', 1.5, 1.385), ('C', 'H', 1.0, 0.95), ('C', 'C', 1.5, 1.386)]
-idx=37 H Number of bonds : 1
-C C : 36 , H H : 37 , 1.0
-BOND CREATED 37 37 36 1.0 H C
-BONDS [('H', 'C', 1.0, 0.95)]
-idx=38 C Number of bonds : 3
-C C : 36 , C C : 38 , 1.5
-BOND CREATED 38 38 36 1.5 C C
-C C : 38 , H H : 39 , 1.0
-BOND CREATED 38 38 39 1.0 C H
-C C : 38 , C C : 40 , 1.5
-BOND CREATED 38 38 40 1.5 C C
-BONDS [('C', 'C', 1.5, 1.386), ('C', 'H', 1.0, 0.95), ('C', 'C', 1.5, 1.397)]
-idx=39 H Number of bonds : 1
-C C : 38 , H H : 39 , 1.0
-BOND CREATED 39 39 38 1.0 H C
-BONDS [('H', 'C', 1.0, 0.95)]
-idx=40 C Number of bonds : 3
-C C : 32 , C C : 40 , 1.5
-BOND CREATED 40 40 32 1.5 C C
-C C : 38 , C C : 40 , 1.5
-BOND CREATED 40 40 38 1.5 C C
-C C : 40 , C C : 51 , 1.0
-BOND CREATED 40 40 51 1.0 C C
-BONDS [('C', 'C', 1.5, 1.41), ('C', 'C', 1.5, 1.397), ('C', 'C', 1.0, 1.523)]
-idx=41 C Number of bonds : 4
-C C : 33 , C C : 41 , 1.0
-BOND CREATED 41 41 33 1.0 C C
-C C : 41 , H H : 42 , 1.0
-BOND CREATED 41 41 42 1.0 C H
-C C : 41 , C C : 43 , 1.0
-BOND CREATED 41 41 43 1.0 C C
-C C : 41 , C C : 47 , 1.0
-BOND CREATED 41 41 47 1.0 C C
-BONDS [('C', 'C', 1.0, 1.517), ('C', 'H', 1.0, 1.0), ('C', 'C', 1.0, 1.535), ('C', 'C', 1.0, 1.533)]
-idx=42 H Number of bonds : 1
-C C : 41 , H H : 42 , 1.0
-BOND CREATED 42 42 41 1.0 H C
-BONDS [('H', 'C', 1.0, 1.0)]
-idx=43 C Number of bonds : 4
-C C : 41 , C C : 43 , 1.0
-BOND CREATED 43 43 41 1.0 C C
-C C : 43 , H H : 44 , 1.0
-BOND CREATED 43 43 44 1.0 C H
-C C : 43 , H H : 45 , 1.0
-BOND CREATED 43 43 45 1.0 C H
-C C : 43 , H H : 46 , 1.0
-BOND CREATED 43 43 46 1.0 C H
-BONDS [('C', 'C', 1.0, 1.535), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98)]
-idx=44 H Number of bonds : 1
-C C : 43 , H H : 44 , 1.0
-BOND CREATED 44 44 43 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=45 H Number of bonds : 1
-C C : 43 , H H : 45 , 1.0
-BOND CREATED 45 45 43 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=46 H Number of bonds : 1
-C C : 43 , H H : 46 , 1.0
-BOND CREATED 46 46 43 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=47 C Number of bonds : 4
-C C : 41 , C C : 47 , 1.0
-BOND CREATED 47 47 41 1.0 C C
-C C : 47 , H H : 48 , 1.0
-BOND CREATED 47 47 48 1.0 C H
-C C : 47 , H H : 49 , 1.0
-BOND CREATED 47 47 49 1.0 C H
-C C : 47 , H H : 50 , 1.0
-BOND CREATED 47 47 50 1.0 C H
-BONDS [('C', 'C', 1.0, 1.533), ('C', 'H', 1.0, 0.979), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.979)]
-idx=48 H Number of bonds : 1
-C C : 47 , H H : 48 , 1.0
-BOND CREATED 48 48 47 1.0 H C
-BONDS [('H', 'C', 1.0, 0.979)]
-idx=49 H Number of bonds : 1
-C C : 47 , H H : 49 , 1.0
-BOND CREATED 49 49 47 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=50 H Number of bonds : 1
-C C : 47 , H H : 50 , 1.0
-BOND CREATED 50 50 47 1.0 H C
-BONDS [('H', 'C', 1.0, 0.979)]
-idx=51 C Number of bonds : 4
-C C : 40 , C C : 51 , 1.0
-BOND CREATED 51 51 40 1.0 C C
-C C : 51 , H H : 52 , 1.0
-BOND CREATED 51 51 52 1.0 C H
-C C : 51 , C C : 53 , 1.0
-BOND CREATED 51 51 53 1.0 C C
-C C : 51 , C C : 57 , 1.0
-BOND CREATED 51 51 57 1.0 C C
-BONDS [('C', 'C', 1.0, 1.523), ('C', 'H', 1.0, 1.0), ('C', 'C', 1.0, 1.535), ('C', 'C', 1.0, 1.532)]
-idx=52 H Number of bonds : 1
-C C : 51 , H H : 52 , 1.0
-BOND CREATED 52 52 51 1.0 H C
-BONDS [('H', 'C', 1.0, 1.0)]
-idx=53 C Number of bonds : 4
-C C : 51 , C C : 53 , 1.0
-BOND CREATED 53 53 51 1.0 C C
-C C : 53 , H H : 54 , 1.0
-BOND CREATED 53 53 54 1.0 C H
-C C : 53 , H H : 55 , 1.0
-BOND CREATED 53 53 55 1.0 C H
-C C : 53 , H H : 56 , 1.0
-BOND CREATED 53 53 56 1.0 C H
-BONDS [('C', 'C', 1.0, 1.535), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98)]
-idx=54 H Number of bonds : 1
-C C : 53 , H H : 54 , 1.0
-BOND CREATED 54 54 53 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=55 H Number of bonds : 1
-C C : 53 , H H : 55 , 1.0
-BOND CREATED 55 55 53 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=56 H Number of bonds : 1
-C C : 53 , H H : 56 , 1.0
-BOND CREATED 56 56 53 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=57 C Number of bonds : 4
-C C : 51 , C C : 57 , 1.0
-BOND CREATED 57 57 51 1.0 C C
-C C : 57 , H H : 58 , 1.0
-BOND CREATED 57 57 58 1.0 C H
-C C : 57 , H H : 59 , 1.0
-BOND CREATED 57 57 59 1.0 C H
-C C : 57 , H H : 60 , 1.0
-BOND CREATED 57 57 60 1.0 C H
-BONDS [('C', 'C', 1.0, 1.532), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.979), ('C', 'H', 1.0, 0.979)]
-idx=58 H Number of bonds : 1
-C C : 57 , H H : 58 , 1.0
-BOND CREATED 58 58 57 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=59 H Number of bonds : 1
-C C : 57 , H H : 59 , 1.0
-BOND CREATED 59 59 57 1.0 H C
-BONDS [('H', 'C', 1.0, 0.979)]
-idx=60 H Number of bonds : 1
-C C : 57 , H H : 60 , 1.0
-BOND CREATED 60 60 57 1.0 H C
-BONDS [('H', 'C', 1.0, 0.979)]
-idx=61 C Number of bonds : 3
-N N : 1 , C C : 61 , 1.0
-BOND CREATED 61 61 1 1.0 C N
-C C : 61 , C C : 62 , 1.5
-BOND CREATED 61 61 62 1.5 C C
-C C : 61 , C C : 69 , 1.5
-BOND CREATED 61 61 69 1.5 C C
-BONDS [('C', 'N', 1.0, 1.433), ('C', 'C', 1.5, 1.415), ('C', 'C', 1.5, 1.42)]
-idx=62 C Number of bonds : 3
-C C : 61 , C C : 62 , 1.5
-BOND CREATED 62 62 61 1.5 C C
-C C : 62 , C C : 63 , 1.5
-BOND CREATED 62 62 63 1.5 C C
-C C : 62 , C C : 70 , 1.0
-BOND CREATED 62 62 70 1.0 C C
-BONDS [('C', 'C', 1.5, 1.415), ('C', 'C', 1.5, 1.402), ('C', 'C', 1.0, 1.519)]
-idx=63 C Number of bonds : 3
-C C : 62 , C C : 63 , 1.5
-BOND CREATED 63 63 62 1.5 C C
-C C : 63 , H H : 64 , 1.0
-BOND CREATED 63 63 64 1.0 C H
-C C : 63 , C C : 65 , 1.5
-BOND CREATED 63 63 65 1.5 C C
-BONDS [('C', 'C', 1.5, 1.402), ('C', 'H', 1.0, 0.95), ('C', 'C', 1.5, 1.382)]
-idx=64 H Number of bonds : 1
-C C : 63 , H H : 64 , 1.0
-BOND CREATED 64 64 63 1.0 H C
-BONDS [('H', 'C', 1.0, 0.95)]
-idx=65 C Number of bonds : 3
-C C : 63 , C C : 65 , 1.5
-BOND CREATED 65 65 63 1.5 C C
-C C : 65 , H H : 66 , 1.0
-BOND CREATED 65 65 66 1.0 C H
-C C : 65 , C C : 67 , 1.5
-BOND CREATED 65 65 67 1.5 C C
-BONDS [('C', 'C', 1.5, 1.382), ('C', 'H', 1.0, 0.951), ('C', 'C', 1.5, 1.387)]
-idx=66 H Number of bonds : 1
-C C : 65 , H H : 66 , 1.0
-BOND CREATED 66 66 65 1.0 H C
-BONDS [('H', 'C', 1.0, 0.951)]
-idx=67 C Number of bonds : 3
-C C : 65 , C C : 67 , 1.5
-BOND CREATED 67 67 65 1.5 C C
-C C : 67 , H H : 68 , 1.0
-BOND CREATED 67 67 68 1.0 C H
-C C : 67 , C C : 69 , 1.5
-BOND CREATED 67 67 69 1.5 C C
-BONDS [('C', 'C', 1.5, 1.387), ('C', 'H', 1.0, 0.95), ('C', 'C', 1.5, 1.398)]
-idx=68 H Number of bonds : 1
-C C : 67 , H H : 68 , 1.0
-BOND CREATED 68 68 67 1.0 H C
-BONDS [('H', 'C', 1.0, 0.95)]
-idx=69 C Number of bonds : 3
-C C : 61 , C C : 69 , 1.5
-BOND CREATED 69 69 61 1.5 C C
-C C : 67 , C C : 69 , 1.5
-BOND CREATED 69 69 67 1.5 C C
-C C : 69 , C C : 80 , 1.0
-BOND CREATED 69 69 80 1.0 C C
-BONDS [('C', 'C', 1.5, 1.42), ('C', 'C', 1.5, 1.398), ('C', 'C', 1.0, 1.52)]
-idx=70 C Number of bonds : 4
-C C : 62 , C C : 70 , 1.0
-BOND CREATED 70 70 62 1.0 C C
-C C : 70 , H H : 71 , 1.0
-BOND CREATED 70 70 71 1.0 C H
-C C : 70 , C C : 72 , 1.0
-BOND CREATED 70 70 72 1.0 C C
-C C : 70 , C C : 76 , 1.0
-BOND CREATED 70 70 76 1.0 C C
-BONDS [('C', 'C', 1.0, 1.519), ('C', 'H', 1.0, 1.0), ('C', 'C', 1.0, 1.535), ('C', 'C', 1.0, 1.536)]
-idx=71 H Number of bonds : 1
-C C : 70 , H H : 71 , 1.0
-BOND CREATED 71 71 70 1.0 H C
-BONDS [('H', 'C', 1.0, 1.0)]
-idx=72 C Number of bonds : 4
-C C : 70 , C C : 72 , 1.0
-BOND CREATED 72 72 70 1.0 C C
-C C : 72 , H H : 73 , 1.0
-BOND CREATED 72 72 73 1.0 C H
-C C : 72 , H H : 74 , 1.0
-BOND CREATED 72 72 74 1.0 C H
-C C : 72 , H H : 75 , 1.0
-BOND CREATED 72 72 75 1.0 C H
-BONDS [('C', 'C', 1.0, 1.535), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98)]
-idx=73 H Number of bonds : 1
-C C : 72 , H H : 73 , 1.0
-BOND CREATED 73 73 72 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=74 H Number of bonds : 1
-C C : 72 , H H : 74 , 1.0
-BOND CREATED 74 74 72 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=75 H Number of bonds : 1
-C C : 72 , H H : 75 , 1.0
-BOND CREATED 75 75 72 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=76 C Number of bonds : 4
-C C : 70 , C C : 76 , 1.0
-BOND CREATED 76 76 70 1.0 C C
-C C : 76 , H H : 77 , 1.0
-BOND CREATED 76 76 77 1.0 C H
-C C : 76 , H H : 78 , 1.0
-BOND CREATED 76 76 78 1.0 C H
-C C : 76 , H H : 79 , 1.0
-BOND CREATED 76 76 79 1.0 C H
-BONDS [('C', 'C', 1.0, 1.536), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98)]
-idx=77 H Number of bonds : 1
-C C : 76 , H H : 77 , 1.0
-BOND CREATED 77 77 76 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=78 H Number of bonds : 1
-C C : 76 , H H : 78 , 1.0
-BOND CREATED 78 78 76 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=79 H Number of bonds : 1
-C C : 76 , H H : 79 , 1.0
-BOND CREATED 79 79 76 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=80 C Number of bonds : 4
-C C : 69 , C C : 80 , 1.0
-BOND CREATED 80 80 69 1.0 C C
-C C : 80 , H H : 81 , 1.0
-BOND CREATED 80 80 81 1.0 C H
-C C : 80 , C C : 82 , 1.0
-BOND CREATED 80 80 82 1.0 C C
-C C : 80 , C C : 86 , 1.0
-BOND CREATED 80 80 86 1.0 C C
-BONDS [('C', 'C', 1.0, 1.52), ('C', 'H', 1.0, 1.0), ('C', 'C', 1.0, 1.528), ('C', 'C', 1.0, 1.533)]
-idx=81 H Number of bonds : 1
-C C : 80 , H H : 81 , 1.0
-BOND CREATED 81 81 80 1.0 H C
-BONDS [('H', 'C', 1.0, 1.0)]
-idx=82 C Number of bonds : 4
-C C : 80 , C C : 82 , 1.0
-BOND CREATED 82 82 80 1.0 C C
-C C : 82 , H H : 83 , 1.0
-BOND CREATED 82 82 83 1.0 C H
-C C : 82 , H H : 84 , 1.0
-BOND CREATED 82 82 84 1.0 C H
-C C : 82 , H H : 85 , 1.0
-BOND CREATED 82 82 85 1.0 C H
-BONDS [('C', 'C', 1.0, 1.528), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98)]
-idx=83 H Number of bonds : 1
-C C : 82 , H H : 83 , 1.0
-BOND CREATED 83 83 82 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=84 H Number of bonds : 1
-C C : 82 , H H : 84 , 1.0
-BOND CREATED 84 84 82 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=85 H Number of bonds : 1
-C C : 82 , H H : 85 , 1.0
-BOND CREATED 85 85 82 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=86 C Number of bonds : 4
-C C : 80 , C C : 86 , 1.0
-BOND CREATED 86 86 80 1.0 C C
-C C : 86 , H H : 87 , 1.0
-BOND CREATED 86 86 87 1.0 C H
-C C : 86 , H H : 88 , 1.0
-BOND CREATED 86 86 88 1.0 C H
-C C : 86 , H H : 89 , 1.0
-BOND CREATED 86 86 89 1.0 C H
-BONDS [('C', 'C', 1.0, 1.533), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98)]
-idx=87 H Number of bonds : 1
-C C : 86 , H H : 87 , 1.0
-BOND CREATED 87 87 86 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=88 H Number of bonds : 1
-C C : 86 , H H : 88 , 1.0
-BOND CREATED 88 88 86 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-idx=89 H Number of bonds : 1
-C C : 86 , H H : 89 , 1.0
-BOND CREATED 89 89 86 1.0 H C
-BONDS [('H', 'C', 1.0, 0.98)]
-CELL.CREATE_BONDS: error creating bonds for atom: 
-------------- Cell2mol ATOM Object ----------------
- Version                      = 0.1
- Type                         = atom
- Label                        = C
- Atomic Number                = 6
- Index in Molecule            = 3
- Index in Ligand              = 2
- Metal Adjacency (mconnec)    = 0
- Regular Adjacencies (connec) = 0
- Atom Charge                  = 0.0
-----------------------------------------------------
-
- of ligand: 
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 24
- Formula                      = H15-C7-N2
- Has Adjacency Matrix         = YES
- Total Charge                 = -1
- Smiles                       = [H]C(=NC([H])(C([H])([H])[H])C([H])([H])[H])[N-]C([H])(C([H])([H])[H])C([H])([H])[H]
- Origin                       = split_complex
- Number of Groups             = 2
----------------------------------------------------
-
-
-CELL.CREATE_BONDS: count differs from atom.mconnec: 1, 0
-0 N
-N C 2.0
-0 2
-N C 1.0
-0 4
-Fe N 0
-1 N
-N C 1.0
-1 2
-N C 1.0
-1 14
-Fe N 0
-2 C
-C N 2.0
-2 0
-C N 1.0
-2 1
-C H 1.0
-2 3
-Fe C 0
-3 H
-H C 1.0
-3 2
-4 C
-C N 1.0
-4 0
-C H 1.0
-4 5
-C C 1.0
-4 6
-C C 1.0
-4 10
-5 H
-H C 1.0
-5 4
-6 C
-C C 1.0
-6 4
-C H 1.0
-6 7
-C H 1.0
-6 8
-C H 1.0
-6 9
-7 H
-H C 1.0
-7 6
-8 H
-H C 1.0
-8 6
-9 H
-H C 1.0
-9 6
-10 C
-C C 1.0
-10 4
-C H 1.0
-10 11
-C H 1.0
-10 12
-C H 1.0
-10 13
-11 H
-H C 1.0
-11 10
-12 H
-H C 1.0
-12 10
-13 H
-H C 1.0
-13 10
-14 C
-C N 1.0
-14 1
-C H 1.0
-14 15
-C C 1.0
-14 16
-C C 1.0
-14 20
-15 H
-H C 1.0
-15 14
-16 C
-C C 1.0
-16 14
-C H 1.0
-16 17
-C H 1.0
-16 18
-C H 1.0
-16 19
-17 H
-H C 1.0
-17 16
-18 H
-H C 1.0
-18 16
-19 H
-H C 1.0
-19 16
-20 C
-C C 1.0
-20 14
-C H 1.0
-20 21
-C H 1.0
-20 22
-C H 1.0
-20 23
-21 H
-H C 1.0
-21 20
-22 H
-H C 1.0
-22 20
-23 H
-H C 1.0
-23 20
-<rdkit.Chem.rdchem.Mol object at 0x1be98a620>
-0 N
-N C 2.0
-0 3
-N C 1.0
-0 32
-Fe N 0
-1 N
-N C 1.0
-1 6
-N C 1.0
-1 61
-Fe N 0
-2 C
-C C 1.0
-2 3
-C C 1.0
-2 8
-C C 1.0
-2 12
-C C 1.0
-2 16
-3 C
-C N 2.0
-3 0
-C C 1.0
-3 2
-C C 1.0
-3 4
-4 C
-C C 1.0
-4 3
-C H 1.0
-4 5
-C C 2.0
-4 6
-5 H
-H C 1.0
-5 4
-6 C
-C N 1.0
-6 1
-C C 2.0
-6 4
-C C 1.0
-6 7
-7 C
-C C 1.0
-7 6
-C C 1.0
-7 20
-C C 1.0
-7 24
-C C 1.0
-7 28
-8 C
-C C 1.0
-8 2
-C H 1.0
-8 9
-C H 1.0
-8 10
-C H 1.0
-8 11
-9 H
-H C 1.0
-9 8
-10 H
-H C 1.0
-10 8
-11 H
-H C 1.0
-11 8
-12 C
-C C 1.0
-12 2
-C H 1.0
-12 13
-C H 1.0
-12 14
-C H 1.0
-12 15
-13 H
-H C 1.0
-13 12
-14 H
-H C 1.0
-14 12
-15 H
-H C 1.0
-15 12
-16 C
-C C 1.0
-16 2
-C H 1.0
-16 17
-C H 1.0
-16 18
-C H 1.0
-16 19
-17 H
-H C 1.0
-17 16
-18 H
-H C 1.0
-18 16
-19 H
-H C 1.0
-19 16
-20 C
-C C 1.0
-20 7
-C H 1.0
-20 21
-C H 1.0
-20 22
-C H 1.0
-20 23
-21 H
-H C 1.0
-21 20
-22 H
-H C 1.0
-22 20
-23 H
-H C 1.0
-23 20
-24 C
-C C 1.0
-24 7
-C H 1.0
-24 25
-C H 1.0
-24 26
-C H 1.0
-24 27
-25 H
-H C 1.0
-25 24
-26 H
-H C 1.0
-26 24
-27 H
-H C 1.0
-27 24
-28 C
-C C 1.0
-28 7
-C H 1.0
-28 29
-C H 1.0
-28 30
-C H 1.0
-28 31
-29 H
-H C 1.0
-29 28
-30 H
-H C 1.0
-30 28
-31 H
-H C 1.0
-31 28
-32 C
-C N 1.0
-32 0
-C C 1.5
-32 33
-C C 1.5
-32 40
-33 C
-C C 1.5
-33 32
-C C 1.5
-33 34
-C C 1.0
-33 41
-34 C
-C C 1.5
-34 33
-C H 1.0
-34 35
-C C 1.5
-34 36
-35 H
-H C 1.0
-35 34
-36 C
-C C 1.5
-36 34
-C H 1.0
-36 37
-C C 1.5
-36 38
-37 H
-H C 1.0
-37 36
-38 C
-C C 1.5
-38 36
-C H 1.0
-38 39
-C C 1.5
-38 40
-39 H
-H C 1.0
-39 38
-40 C
-C C 1.5
-40 32
-C C 1.5
-40 38
-C C 1.0
-40 51
-41 C
-C C 1.0
-41 33
-C H 1.0
-41 42
-C C 1.0
-41 43
-C C 1.0
-41 47
-42 H
-H C 1.0
-42 41
-43 C
-C C 1.0
-43 41
-C H 1.0
-43 44
-C H 1.0
-43 45
-C H 1.0
-43 46
-44 H
-H C 1.0
-44 43
-45 H
-H C 1.0
-45 43
-46 H
-H C 1.0
-46 43
-47 C
-C C 1.0
-47 41
-C H 1.0
-47 48
-C H 1.0
-47 49
-C H 1.0
-47 50
-48 H
-H C 1.0
-48 47
-49 H
-H C 1.0
-49 47
-50 H
-H C 1.0
-50 47
-51 C
-C C 1.0
-51 40
-C H 1.0
-51 52
-C C 1.0
-51 53
-C C 1.0
-51 57
-52 H
-H C 1.0
-52 51
-53 C
-C C 1.0
-53 51
-C H 1.0
-53 54
-C H 1.0
-53 55
-C H 1.0
-53 56
-54 H
-H C 1.0
-54 53
-55 H
-H C 1.0
-55 53
-56 H
-H C 1.0
-56 53
-57 C
-C C 1.0
-57 51
-C H 1.0
-57 58
-C H 1.0
-57 59
-C H 1.0
-57 60
-58 H
-H C 1.0
-58 57
-59 H
-H C 1.0
-59 57
-60 H
-H C 1.0
-60 57
-61 C
-C N 1.0
-61 1
-C C 1.5
-61 62
-C C 1.5
-61 69
-62 C
-C C 1.5
-62 61
-C C 1.5
-62 63
-C C 1.0
-62 70
-63 C
-C C 1.5
-63 62
-C H 1.0
-63 64
-C C 1.5
-63 65
-64 H
-H C 1.0
-64 63
-65 C
-C C 1.5
-65 63
-C H 1.0
-65 66
-C C 1.5
-65 67
-66 H
-H C 1.0
-66 65
-67 C
-C C 1.5
-67 65
-C H 1.0
-67 68
-C C 1.5
-67 69
-68 H
-H C 1.0
-68 67
-69 C
-C C 1.5
-69 61
-C C 1.5
-69 67
-C C 1.0
-69 80
-70 C
-C C 1.0
-70 62
-C H 1.0
-70 71
-C C 1.0
-70 72
-C C 1.0
-70 76
-71 H
-H C 1.0
-71 70
-72 C
-C C 1.0
-72 70
-C H 1.0
-72 73
-C H 1.0
-72 74
-C H 1.0
-72 75
-73 H
-H C 1.0
-73 72
-74 H
-H C 1.0
-74 72
-75 H
-H C 1.0
-75 72
-76 C
-C C 1.0
-76 70
-C H 1.0
-76 77
-C H 1.0
-76 78
-C H 1.0
-76 79
-77 H
-H C 1.0
-77 76
-78 H
-H C 1.0
-78 76
-79 H
-H C 1.0
-79 76
-80 C
-C C 1.0
-80 69
-C H 1.0
-80 81
-C C 1.0
-80 82
-C C 1.0
-80 86
-81 H
-H C 1.0
-81 80
-82 C
-C C 1.0
-82 80
-C H 1.0
-82 83
-C H 1.0
-82 84
-C H 1.0
-82 85
-83 H
-H C 1.0
-83 82
-84 H
-H C 1.0
-84 82
-85 H
-H C 1.0
-85 82
-86 C
-C C 1.0
-86 80
-C H 1.0
-86 87
-C H 1.0
-86 88
-C H 1.0
-86 89
-87 H
-H C 1.0
-87 86
-88 H
-H C 1.0
-88 86
-89 H
-H C 1.0
-89 86
-<rdkit.Chem.rdchem.Mol object at 0x1be98af80>
-
-Total execution time for Charge Assignment: 0.61 seconds
-Charge Assignment successfully finished.
-
-coord_group=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_group
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_group
- Number of Metals             = 1
----------------------------------------------------
-]
-self.coord_nr=4
-N [7.3750941, 3.7437214, 2.9665054]
-N [7.4024166, 0.9753291, 4.244273]
-N [4.4096719, 2.5634201, 5.1076655]
-N [4.2551314, 2.2082128, 2.897961]
-symbols=['Fe', 'N', 'N', 'N', 'N']
-positions=[[6.100698, 2.5465513, 3.9183098], [7.3750941, 3.7437214, 2.9665054], [7.4024166, 0.9753291, 4.244273], [4.4096719, 2.5634201, 5.1076655], [4.2551314, 2.2082128, 2.897961]]
-4
-[[1, 2], [1, 3], [1, 4], [1, 5]]
-Fe [6.100698, 2.5465513, 3.9183098]
-N [7.3750941, 3.7437214, 2.9665054]
-N [7.4024166, 0.9753291, 4.244273]
-N [4.4096719, 2.5634201, 5.1076655]
-N [4.2551314, 2.2082128, 2.897961]
-
-The number of coordinating points (including the mid point of haptic ligands) : 4
-{'Tetrahedral': 8.276, 'Square planar': 19.187, 'Seesaw': 6.91}
-The most likely geometry : 'Seesaw' with deviation value 6.91
-The type of hapticity : []
-
-self.coord_geometry='Seesaw' self.geom_deviation=6.91
-[1.281, 1.356, 1.357, 1.426]
-1.355
-self.rel_metal_radius=1.027
-coord_group=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_group
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_group
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = N
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-]
-self.coord_nr=4
-N [0.1212497, 6.4153917, 9.696733]
-N [0.2757902, 6.7705989, 11.9064375]
-N [-2.8441724, 5.2350904, 11.8378931]
-N [-2.871495, 8.0034826, 10.5601255]
-symbols=['Fe', 'N', 'N', 'N', 'N']
-positions=[[-1.5697763, 6.4322604, 10.8860888], [0.1212497, 6.4153917, 9.696733], [0.2757902, 6.7705989, 11.9064375], [-2.8441724, 5.2350904, 11.8378931], [-2.871495, 8.0034826, 10.5601255]]
-4
-[[1, 2], [1, 3], [1, 4], [1, 5]]
-Fe [-1.5697763, 6.4322604, 10.8860888]
-N [0.1212497, 6.4153917, 9.696733]
-N [0.2757902, 6.7705989, 11.9064375]
-N [-2.8441724, 5.2350904, 11.8378931]
-N [-2.871495, 8.0034826, 10.5601255]
-
-The number of coordinating points (including the mid point of haptic ligands) : 4
-{'Tetrahedral': 8.276, 'Square planar': 19.187, 'Seesaw': 6.91}
-The most likely geometry : 'Seesaw' with deviation value 6.91
-The type of hapticity : []
-
-self.coord_geometry='Seesaw' self.geom_deviation=6.91
-[1.357, 1.426, 1.281, 1.356]
-1.355
-self.rel_metal_radius=1.027
-
-Total execution time for Spin Assignment: 0.46 seconds
-SAVING cell2mol CELL object to /Users/ycho/cell2mol/cell2mol/test/AFUGIS/Cell_AFUGIS.cell
diff --git a/cell2mol/test/AFUGIS/cif2cell.err b/cell2mol/test/AFUGIS/cif2cell.err
deleted file mode 100644
index e69de29bb..000000000
diff --git a/cell2mol/test/BACZUB/Cell_BACZUB.cell b/cell2mol/test/BACZUB/Cell_BACZUB.cell
index fb1c1572e..ccb388ce0 100644
Binary files a/cell2mol/test/BACZUB/Cell_BACZUB.cell and b/cell2mol/test/BACZUB/Cell_BACZUB.cell differ
diff --git a/cell2mol/test/BACZUB/cell2mol.out b/cell2mol/test/BACZUB/cell2mol.out
index a4826f47d..e6ad8b492 100644
--- a/cell2mol/test/BACZUB/cell2mol.out
+++ b/cell2mol/test/BACZUB/cell2mol.out
@@ -1,61 +1,9 @@
-INITIATING cell object from input
-MOLECULE.SPLIT COMPLEX: labels=['Hg', 'Fe', 'Cl', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H']
-MOLECULE.SPLIT COMPLEX: metal_idx=[0, 1]
-MOLECULE.SPLIT COMPLEX: rest_idx=[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
-SPLIT COMPLEX: rest labels: ['Cl', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H']
-SPLIT COMPLEX: rest coord: [[-0.3928769966037601, 2.3016163714687834, 7.603055514033566], [1.088207063968434, 4.309352587547709, 1.5686258268701916], [0.7532516276954522, 5.168808941441503, 1.697896237810325], [1.0397715909633676, 3.638400052685908, 0.36499880736037693], [0.6781788850937274, 3.946031481417394, -0.4334360837404476], [1.6288999872619745, 2.4157695326489255, 0.5757421663720231], [1.7526494162892954, 1.7496592112398208, -0.06517835845721018], [2.047083955789577, 2.334447308344994, 1.9879399329449103], [2.465130185355504, 1.621375121287581, 2.4050814270710554], [1.6834475642260016, 3.552077268693482, 2.559336875419786], [1.818300816768502, 3.8056430302579254, 3.443589938489271], [-1.2757991550702044, 2.060766775585443, 3.361030684443471], [-1.867597191548076, 3.011023862021328, 2.5441285917797702], [-2.135807437165562, 3.856135539104166, 2.825481839120061], [-2.009598694552083, 2.51376054758525, 1.2025407135355277], [-2.376811986310577, 2.9553237023948453, 0.4714567928404869], [-1.478218441311459, 1.2250348551990857, 1.2351298927641328], [-1.4336568707303048, 0.6468013106959317, 0.5073048899919524], [-1.012973100540437, 0.9240043790765426, 2.5495601216512047], [-0.611698646741747, 0.1315988886657848, 2.824395533145774]]
-SPLIT COMPLEX: rest indices: [2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
-SPLIT COMPLEX: rest radii: [1.02, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.73, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31]
-SPLIT COMPLEX: splitting species with 20 atoms in block
-labels=['Cl', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H'] 20
-indices=None
-SPLIT COMPLEX: received 3 blocks
-PREPARING BLOCK: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
-CREATING LIGAND: H5-C5
-PREPARING BLOCK: [11, 12, 13, 14, 15, 16, 17, 18, 19]
-CREATING LIGAND: H4-C5
-PREPARING BLOCK: [0]
-CREATING LIGAND: Cl
-MOLECULE.SPLIT COMPLEX: labels=['Hg', 'Fe', 'Cl', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H']
-MOLECULE.SPLIT COMPLEX: metal_idx=[0, 1]
-MOLECULE.SPLIT COMPLEX: rest_idx=[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
-SPLIT COMPLEX: rest labels: ['Cl', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H']
-SPLIT COMPLEX: rest coord: [[3.729896936201694, 6.38432607195136, 3.2600042288347955], [2.2488128756294996, 4.376589855872433, 9.294433915998171], [2.5837683119024804, 3.5171335019786403, 9.165163505058038], [2.2972483486345654, 5.047542390734234, 10.498060935507986], [2.6588410545042063, 4.739910962002749, 11.29649582660881], [1.7081199523359591, 6.270172910771218, 10.287317576496338], [1.5843705233086376, 6.9362832321803225, 10.928238101325572], [1.2899359838083557, 6.351495135075149, 8.87511980992345], [0.8718897542424289, 7.064567322132563, 8.457978315797307], [1.6535723753719318, 5.133865174726661, 8.303722867448576], [1.518719122829431, 4.880299413162218, 7.419469804379092], [4.612819094668138, 6.625175667834701, 7.502029058424891], [5.20461713114601, 5.674918581398816, 8.318931151088591], [5.4728273767634965, 4.829806904315977, 8.037577903748302], [5.346618634150017, 6.172181895834893, 9.660519029332834], [5.713831925908509, 5.730618741025298, 10.391602950027876], [4.815238380909393, 7.460907588221057, 9.627929850104229], [4.770676810328238, 8.039141132724211, 10.35575485287641], [4.34999304013837, 7.7619380643436005, 8.313499621217158], [3.9487185863396794, 8.55434355475436, 8.038664209722588]]
-SPLIT COMPLEX: rest indices: [2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
-SPLIT COMPLEX: rest radii: [1.02, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.73, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31]
-SPLIT COMPLEX: splitting species with 20 atoms in block
-labels=['Cl', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H'] 20
-indices=None
-SPLIT COMPLEX: received 3 blocks
-PREPARING BLOCK: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
-CREATING LIGAND: H5-C5
-PREPARING BLOCK: [11, 12, 13, 14, 15, 16, 17, 18, 19]
-CREATING LIGAND: H4-C5
-PREPARING BLOCK: [0]
-CREATING LIGAND: Cl
-MOLECULE.SPLIT COMPLEX: labels=['Hg', 'Cl', 'Cl', 'Cl', 'Hg', 'Cl', 'Cl', 'Cl']
-MOLECULE.SPLIT COMPLEX: metal_idx=[0, 4]
-MOLECULE.SPLIT COMPLEX: rest_idx=[1, 2, 3, 5, 6, 7]
-SPLIT COMPLEX: rest labels: ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl']
-SPLIT COMPLEX: rest coord: [[4.868492825344344, -0.5616563814600966, 5.7432996860545025], [3.2896383298805927, -1.1564793894742424, 1.8108720591361558], [2.7576337144776764, -3.8316994367601804, 5.1099833030452775], [1.3562607787141432, -0.06389919010860623, 5.119760056813859], [2.9351152741778943, 0.5309238179055397, 9.052187683732207], [3.467119889580811, 3.2061438651914775, 5.753076439823084]]
-SPLIT COMPLEX: rest indices: [1, 2, 3, 5, 6, 7]
-SPLIT COMPLEX: rest radii: [1.02, 1.02, 1.02, 1.02, 1.02, 1.02]
-SPLIT COMPLEX: splitting species with 6 atoms in block
-labels=['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl'] 6
-indices=None
-SPLIT COMPLEX: received 6 blocks
-PREPARING BLOCK: [5]
-CREATING LIGAND: Cl
-PREPARING BLOCK: [4]
-CREATING LIGAND: Cl
-PREPARING BLOCK: [3]
-CREATING LIGAND: Cl
-PREPARING BLOCK: [2]
-CREATING LIGAND: Cl
-PREPARING BLOCK: [1]
-CREATING LIGAND: Cl
-PREPARING BLOCK: [0]
-CREATING LIGAND: Cl
+cell2mol version 2.0
+INITIATING cell object from info path: BACZUB.info
+Debug level: 2
+#########################################
+  GETREFS: Generate reference molecules  
+#########################################
 GETREFS: found 3 reference molecules
 GETREFS: ['H9-C10-Cl-Fe-Hg', 'H9-C10-Cl-Fe-Hg', 'Cl6-Hg2']
 GETREFS: [------------- Cell2mol MOLECULE Object --------------
@@ -89,38 +37,24 @@ GETREFS: [------------- Cell2mol MOLECULE Object --------------
  Number of Metals             = 2
 ---------------------------------------------------
 ]
+GETREFS: working with H9-C10-Cl-Fe-Hg
+
+LIGAND.SPLIT_LIGAND: splitting H5-C5 into groups
 LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
 LIGAND.SPLIT_LIGAND: conn_idx=[0, 2, 4, 6, 8]
 LIGAND.SPLIT_LIGAND: conn_labels=['C', 'C', 'C', 'C', 'C']
-LIGAND.SPLIT_LIGAND: conn_coord=[[1.088207063968434, 4.309352587547709, 1.5686258268701916], [1.0397715909633676, 3.638400052685908, 0.36499880736037693], [1.6288999872619745, 2.4157695326489255, 0.5757421663720231], [2.047083955789577, 2.334447308344994, 1.9879399329449103], [1.6834475642260016, 3.552077268693482, 2.559336875419786]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.73, 0.73, 0.73, 0.73, 0.73]
-labels=['C', 'C', 'C', 'C', 'C'] 5
-indices=None
-blocklist=[[0, 1, 2, 3, 4]]
+LIGAND.SPLIT_LIGAND: blocklist=[[0, 1, 2, 3, 4]]
 LIGAND.SPLIT_LIGAND: block=[0, 1, 2, 3, 4]
-Fe : 1.32 (1.3), C : 0.73 (1.22), new_factor=1.22, thres=2.501
+Entering COORD_CORR_HAPTIC:
 	Atom 0 : C 	Metal : Fe 	distance : 2.065 	thres : 2.501
-Fe : 1.32 (1.3), C : 0.73 (1.22), new_factor=1.22, thres=2.501
 	Atom 1 : C 	Metal : Fe 	distance : 2.062 	thres : 2.501
-Fe : 1.32 (1.3), C : 0.73 (1.22), new_factor=1.22, thres=2.501
 	Atom 2 : C 	Metal : Fe 	distance : 2.045 	thres : 2.501
-Fe : 1.32 (1.3), C : 0.73 (1.22), new_factor=1.22, thres=2.501
 	Atom 3 : C 	Metal : Fe 	distance : 2.084 	thres : 2.501
-Fe : 1.32 (1.3), C : 0.73 (1.22), new_factor=1.22, thres=2.501
 	Atom 4 : C 	Metal : Fe 	distance : 2.104 	thres : 2.501
-ratio_list=[0.826, 0.824, 0.818, 0.833, 0.841] std_dev=0.008
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 5
- Formula                      = C5
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
+	ratio_list=[0.826, 0.824, 0.818, 0.833, 0.841] std_dev=0.008
+LIGAND.SPLIT_LIGAND: new group is found
+LIGAND.SPLIT_LIGAND: found groups ['C5']
+[------------- Cell2mol GROUP Object --------------
  Version                      = 0.1
  Type                         = specie
  Sub-Type                     = group
@@ -131,38 +65,23 @@ LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Obje
  Number of Metals             = 1
 ---------------------------------------------------
 ]
+
+LIGAND.SPLIT_LIGAND: splitting H4-C5 into groups
 LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2, 3, 4, 5, 6, 7, 8]
 LIGAND.SPLIT_LIGAND: conn_idx=[0, 1, 3, 5, 7]
 LIGAND.SPLIT_LIGAND: conn_labels=['C', 'C', 'C', 'C', 'C']
-LIGAND.SPLIT_LIGAND: conn_coord=[[-1.2757991550702044, 2.060766775585443, 3.361030684443471], [-1.867597191548076, 3.011023862021328, 2.5441285917797702], [-2.009598694552083, 2.51376054758525, 1.2025407135355277], [-1.478218441311459, 1.2250348551990857, 1.2351298927641328], [-1.012973100540437, 0.9240043790765426, 2.5495601216512047]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.73, 0.73, 0.73, 0.73, 0.73]
-labels=['C', 'C', 'C', 'C', 'C'] 5
-indices=None
-blocklist=[[0, 1, 2, 3, 4]]
+LIGAND.SPLIT_LIGAND: blocklist=[[0, 1, 2, 3, 4]]
 LIGAND.SPLIT_LIGAND: block=[0, 1, 2, 3, 4]
-Hg : 1.32 (1.3), C : 0.73 (1.22), new_factor=1.22, thres=2.501
+Entering COORD_CORR_HAPTIC:
 	Atom 0 : C 	Metal : Hg 	distance : 2.042 	thres : 2.501
-Fe : 1.32 (1.3), C : 0.73 (1.22), new_factor=1.22, thres=2.501
 	Atom 1 : C 	Metal : Fe 	distance : 2.051 	thres : 2.501
-Fe : 1.32 (1.3), C : 0.73 (1.22), new_factor=1.22, thres=2.501
 	Atom 2 : C 	Metal : Fe 	distance : 2.081 	thres : 2.501
-Fe : 1.32 (1.3), C : 0.73 (1.22), new_factor=1.22, thres=2.501
 	Atom 3 : C 	Metal : Fe 	distance : 2.068 	thres : 2.501
-Fe : 1.32 (1.3), C : 0.73 (1.22), new_factor=1.22, thres=2.501
 	Atom 4 : C 	Metal : Fe 	distance : 2.077 	thres : 2.501
-ratio_list=[0.816, 0.82, 0.832, 0.827, 0.83] std_dev=0.006
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 5
- Formula                      = C5
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 2
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
+	ratio_list=[0.816, 0.82, 0.832, 0.827, 0.83] std_dev=0.006
+LIGAND.SPLIT_LIGAND: new group is found
+LIGAND.SPLIT_LIGAND: found groups ['C5']
+[------------- Cell2mol GROUP Object --------------
  Version                      = 0.1
  Type                         = specie
  Sub-Type                     = group
@@ -173,18 +92,17 @@ LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Obje
  Number of Metals             = 2
 ---------------------------------------------------
 ]
+
+LIGAND.SPLIT_LIGAND: splitting Cl into groups
 LIGAND.SPLIT_LIGAND: self.indices=[0]
 LIGAND.SPLIT_LIGAND: conn_idx=[0]
 LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[-0.3928769966037601, 2.3016163714687834, 7.603055514033566]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-labels=['Cl'] 1
-indices=None
-blocklist=[[0]]
+LIGAND.SPLIT_LIGAND: blocklist=[[0]]
 LIGAND.SPLIT_LIGAND: block=[0]
 Entering COORD_CORR_NONHAPTIC:
-	mconnec=1 in atom idx=0, label=Cl
-	evaluating coordination with metal 
+	Coordinating atom label=Cl with mconnec=1, group index 0
+	evaluating coordination with metal Hg
+
 ------------- Cell2mol METAL Object --------------
  Version                      = 0.1
  Type                         = atom
@@ -201,20 +119,11 @@ ADD_ATOM: Ligand Atoms 1
 ADD_ATOM: site= 0
 ADD_ATOM: target ligand atom  Cl
 ADD_ATOM: evaluating apos=array([-0.392877  ,  2.30161637,  7.60305551]) and tgt.coord=[-0.8781947965901001, 2.1910412897789047, 5.359507785338963]
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-	connectivity verified for atom with label Cl and ligand index 0
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
+ADD_ATOM: Chosen Metal index 0. H is added at site 0
+	connectivity verified for atom Cl with ligand index 0
+LIGAND.SPLIT_LIGAND: new group is found
+LIGAND.SPLIT_LIGAND: found groups ['Cl']
+[------------- Cell2mol GROUP Object --------------
  Version                      = 0.1
  Type                         = specie
  Sub-Type                     = group
@@ -227,31 +136,16 @@ LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Obje
 ]
 LIGAND.Get_denticity: checking connectivity of ligand H5-C5
 LIGAND.Get_denticity: initial connectivity is 5
-LIGAND.Get_denticity: final connectivity is 5
+LIGAND.Get_denticity: final connectivity of ligand H5-C5 is 5
 LIGAND.Get_denticity: checking connectivity of ligand H4-C5
 LIGAND.Get_denticity: initial connectivity is 5
-LIGAND.Get_denticity: final connectivity is 6
+LIGAND.Get_denticity: final connectivity of ligand H4-C5 is 6
 LIGAND.Get_denticity: checking connectivity of ligand Cl
 LIGAND.Get_denticity: initial connectivity is 1
-LIGAND.Get_denticity: final connectivity is 1
-GROUP.SPLIT_GROUP: conn_idx=[0]
-GROUP.SPLIT_GROUP: conn_labels=['C']
-GROUP.SPLIT_GROUP: conn_coord=[[-1.2757991550702044, 2.060766775585443, 3.361030684443471]]
-GROUP.SPLIT_GROUP: conn_radii=[0.73]
-blocklist=[[0]]
-GROUP.SPLIT_GROUP: block=[0]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 9
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  C
-ADD_ATOM: evaluating apos=array([-1.27579916,  2.06076678,  3.36103068]) and tgt.coord=[-0.8781947965901001, 2.1910412897789047, 5.359507785338963]
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 9
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  C
-ADD_ATOM: evaluating apos=array([-1.27579916,  2.06076678,  3.36103068]) and tgt.coord=[-0.8781947965901001, 2.1910412897789047, 5.359507785338963]
-ADD_ATOM: Chosen Metal index None. H is added at site 0
+LIGAND.Get_denticity: final connectivity of ligand Cl is 1
+
+METAL.Get_coord_geometry: Hg
+METAL.Get_coord_geometry:
 coord_group=[------------- Cell2mol GROUP Object --------------
  Version                      = 0.1
  Type                         = specie
@@ -273,26 +167,22 @@ coord_group=[------------- Cell2mol GROUP Object --------------
  Number of Metals             = 1
 ---------------------------------------------------
 ]
-self.coord_nr=2
-C [-1.2757991550702044, 2.060766775585443, 3.361030684443471]
-Cl [-0.3928769966037601, 2.3016163714687834, 7.603055514033566]
-symbols=['Hg', 'C', 'Cl']
-positions=[[-0.8781947965901001, 2.1910412897789047, 5.359507785338963], [-1.2757991550702044, 2.060766775585443, 3.361030684443471], [-0.3928769966037601, 2.3016163714687834, 7.603055514033566]]
-2
-[[1, 2], [1, 3]]
-Hg [-0.8781947965901001, 2.1910412897789047, 5.359507785338963]
-C [-1.2757991550702044, 2.060766775585443, 3.361030684443471]
-Cl [-0.3928769966037601, 2.3016163714687834, 7.603055514033566]
-
-The number of coordinating points (including the mid point of haptic ligands) : 2
-{'Linear': 0.12, 'Bent (V-shape, 109.47°)': 13.912, 'Bent (L-shape, 90°)': 24.491}
-The most likely geometry : 'Linear' with deviation value 0.12
-The type of hapticity : []
+METAL.Get_coord_geometry: coord_nr=2
+SHAPE_MEASURE: symbols=['Hg', 'C', 'Cl']
+SHAPE_MEASURE: positions=[[-0.8781947965901001, 2.1910412897789047, 5.359507785338963], [-1.2757991550702044, 2.060766775585443, 3.361030684443471], [-0.3928769966037601, 2.3016163714687834, 7.603055514033566]]
+SHAPE_MEASURE: coordination number of metal center 2
+SHAPE_MEASURE: connectivity of metal center(1) [[1, 2], [1, 3]]
+DEFINE_coordination_geometry: The number of coordinating points: 2
+DEFINE_coordination_geometry: {'Linear': 0.12, 'Bent (V-shape, 109.47°)': 13.912, 'Bent (L-shape, 90°)': 24.491}
+DEFINE_coordination_geometry: The type of hapticity : []
+DEFINE_coordination_geometry: The most likely geometry is 'Linear' with deviation value 0.12
+METAL.Get_coord_geometry: self.coord_geometry='Linear' self.geom_deviation=0.12
+METAL.Get_relative_metal_radius: diff_list=[1.312, 1.278]
+METAL.Get_relative_metal_radius: average=1.295
+METAL.Get_coord_geometry: self.rel_metal_radius=0.981
 
-self.coord_geometry='Linear' self.geom_deviation=0.12
-[1.312, 1.278]
-1.295
-self.rel_metal_radius=0.981
+METAL.Get_coord_geometry: Fe
+METAL.Get_coord_geometry:
 coord_group=[------------- Cell2mol GROUP Object --------------
  Version                      = 0.1
  Type                         = specie
@@ -314,64 +204,41 @@ coord_group=[------------- Cell2mol GROUP Object --------------
  Number of Metals             = 2
 ---------------------------------------------------
 ]
-self.coord_nr=2
-group.haptic_type=['h5-Cp']
-[[1.088207063968434, 4.309352587547709, 1.5686258268701916], [1.0397715909633676, 3.638400052685908, 0.36499880736037693], [1.6288999872619745, 2.4157695326489255, 0.5757421663720231], [2.047083955789577, 2.334447308344994, 1.9879399329449103], [1.6834475642260016, 3.552077268693482, 2.559336875419786]]
-[1.497482  3.2500093 1.4113287]
+METAL.Get_coord_geometry: coord_nr=2
+DEFINE_coordination_geometry: group.haptic_type=['h5-Cp']
 mid point of group.haptic_type=['h5-Cp'] [1.497482  3.2500093 1.4113287]
-group.haptic_type=['h5-Cp']
-[[-1.2757991550702044, 2.060766775585443, 3.361030684443471], [-1.867597191548076, 3.011023862021328, 2.5441285917797702], [-2.009598694552083, 2.51376054758525, 1.2025407135355277], [-1.478218441311459, 1.2250348551990857, 1.2351298927641328], [-1.012973100540437, 0.9240043790765426, 2.5495601216512047]]
-[-1.5288373  1.9469181  2.178478 ]
+DEFINE_coordination_geometry: group.haptic_type=['h5-Cp']
 mid point of group.haptic_type=['h5-Cp'] [-1.5288373  1.9469181  2.178478 ]
-symbols=['Fe', "['h5-Cp']", "['h5-Cp']"]
-positions=[[-0.012571507575537655, 2.5762878951295587, 1.785452499337844], [1.497482, 3.2500093, 1.4113287], [-1.5288373, 1.9469181, 2.178478]]
-2
-[[1, 2], [1, 3]]
-Fe [-0.012571507575537655, 2.5762878951295587, 1.785452499337844]
-['h5-Cp'] [1.497482, 3.2500093, 1.4113287]
-['h5-Cp'] [-1.5288373, 1.9469181, 2.178478]
-
-The number of coordinating points (including the mid point of haptic ligands) : 2
-{'Linear': 0.007, 'Bent (V-shape, 109.47°)': 13.717, 'Bent (L-shape, 90°)': 24.293}
-The most likely geometry : 'Linear' with deviation value 0.007
-The type of hapticity : [['h5-Cp'], ['h5-Cp']]
-
-self.coord_geometry='Linear' self.geom_deviation=0.007
-[0.965, 0.958]
-0.962
-self.rel_metal_radius=0.729
+SHAPE_MEASURE: symbols=['Fe', "['h5-Cp']", "['h5-Cp']"]
+SHAPE_MEASURE: positions=[[-0.012571507575537655, 2.5762878951295587, 1.785452499337844], [1.497482, 3.2500093, 1.4113287], [-1.5288373, 1.9469181, 2.178478]]
+SHAPE_MEASURE: coordination number of metal center 2
+SHAPE_MEASURE: connectivity of metal center(1) [[1, 2], [1, 3]]
+DEFINE_coordination_geometry: The number of coordinating points: 2
+DEFINE_coordination_geometry: {'Linear': 0.007, 'Bent (V-shape, 109.47°)': 13.717, 'Bent (L-shape, 90°)': 24.293}
+DEFINE_coordination_geometry: The type of hapticity : [['h5-Cp'], ['h5-Cp']]
+DEFINE_coordination_geometry: The most likely geometry is 'Linear' with deviation value 0.007
+METAL.Get_coord_geometry: self.coord_geometry='Linear' self.geom_deviation=0.007
+METAL.Get_relative_metal_radius: diff_list=[0.965, 0.958]
+METAL.Get_relative_metal_radius: average=0.962
+METAL.Get_coord_geometry: self.rel_metal_radius=0.729
+GETREFS: working with H9-C10-Cl-Fe-Hg
+
+LIGAND.SPLIT_LIGAND: splitting H5-C5 into groups
 LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
 LIGAND.SPLIT_LIGAND: conn_idx=[0, 2, 4, 6, 8]
 LIGAND.SPLIT_LIGAND: conn_labels=['C', 'C', 'C', 'C', 'C']
-LIGAND.SPLIT_LIGAND: conn_coord=[[2.2488128756294996, 4.376589855872433, 9.294433915998171], [2.2972483486345654, 5.047542390734234, 10.498060935507986], [1.7081199523359591, 6.270172910771218, 10.287317576496338], [1.2899359838083557, 6.351495135075149, 8.87511980992345], [1.6535723753719318, 5.133865174726661, 8.303722867448576]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.73, 0.73, 0.73, 0.73, 0.73]
-labels=['C', 'C', 'C', 'C', 'C'] 5
-indices=None
-blocklist=[[0, 1, 2, 3, 4]]
+LIGAND.SPLIT_LIGAND: blocklist=[[0, 1, 2, 3, 4]]
 LIGAND.SPLIT_LIGAND: block=[0, 1, 2, 3, 4]
-Fe : 1.32 (1.3), C : 0.73 (1.22), new_factor=1.22, thres=2.501
+Entering COORD_CORR_HAPTIC:
 	Atom 0 : C 	Metal : Fe 	distance : 2.065 	thres : 2.501
-Fe : 1.32 (1.3), C : 0.73 (1.22), new_factor=1.22, thres=2.501
 	Atom 1 : C 	Metal : Fe 	distance : 2.062 	thres : 2.501
-Fe : 1.32 (1.3), C : 0.73 (1.22), new_factor=1.22, thres=2.501
 	Atom 2 : C 	Metal : Fe 	distance : 2.045 	thres : 2.501
-Fe : 1.32 (1.3), C : 0.73 (1.22), new_factor=1.22, thres=2.501
 	Atom 3 : C 	Metal : Fe 	distance : 2.084 	thres : 2.501
-Fe : 1.32 (1.3), C : 0.73 (1.22), new_factor=1.22, thres=2.501
 	Atom 4 : C 	Metal : Fe 	distance : 2.104 	thres : 2.501
-ratio_list=[0.826, 0.824, 0.818, 0.833, 0.841] std_dev=0.008
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 5
- Formula                      = C5
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
+	ratio_list=[0.826, 0.824, 0.818, 0.833, 0.841] std_dev=0.008
+LIGAND.SPLIT_LIGAND: new group is found
+LIGAND.SPLIT_LIGAND: found groups ['C5']
+[------------- Cell2mol GROUP Object --------------
  Version                      = 0.1
  Type                         = specie
  Sub-Type                     = group
@@ -382,38 +249,23 @@ LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Obje
  Number of Metals             = 1
 ---------------------------------------------------
 ]
+
+LIGAND.SPLIT_LIGAND: splitting H4-C5 into groups
 LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2, 3, 4, 5, 6, 7, 8]
 LIGAND.SPLIT_LIGAND: conn_idx=[0, 1, 3, 5, 7]
 LIGAND.SPLIT_LIGAND: conn_labels=['C', 'C', 'C', 'C', 'C']
-LIGAND.SPLIT_LIGAND: conn_coord=[[4.612819094668138, 6.625175667834701, 7.502029058424891], [5.20461713114601, 5.674918581398816, 8.318931151088591], [5.346618634150017, 6.172181895834893, 9.660519029332834], [4.815238380909393, 7.460907588221057, 9.627929850104229], [4.34999304013837, 7.7619380643436005, 8.313499621217158]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.73, 0.73, 0.73, 0.73, 0.73]
-labels=['C', 'C', 'C', 'C', 'C'] 5
-indices=None
-blocklist=[[0, 1, 2, 3, 4]]
+LIGAND.SPLIT_LIGAND: blocklist=[[0, 1, 2, 3, 4]]
 LIGAND.SPLIT_LIGAND: block=[0, 1, 2, 3, 4]
-Hg : 1.32 (1.3), C : 0.73 (1.22), new_factor=1.22, thres=2.501
+Entering COORD_CORR_HAPTIC:
 	Atom 0 : C 	Metal : Hg 	distance : 2.042 	thres : 2.501
-Fe : 1.32 (1.3), C : 0.73 (1.22), new_factor=1.22, thres=2.501
 	Atom 1 : C 	Metal : Fe 	distance : 2.051 	thres : 2.501
-Fe : 1.32 (1.3), C : 0.73 (1.22), new_factor=1.22, thres=2.501
 	Atom 2 : C 	Metal : Fe 	distance : 2.081 	thres : 2.501
-Fe : 1.32 (1.3), C : 0.73 (1.22), new_factor=1.22, thres=2.501
 	Atom 3 : C 	Metal : Fe 	distance : 2.068 	thres : 2.501
-Fe : 1.32 (1.3), C : 0.73 (1.22), new_factor=1.22, thres=2.501
 	Atom 4 : C 	Metal : Fe 	distance : 2.077 	thres : 2.501
-ratio_list=[0.816, 0.82, 0.832, 0.827, 0.83] std_dev=0.006
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 5
- Formula                      = C5
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 2
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
+	ratio_list=[0.816, 0.82, 0.832, 0.827, 0.83] std_dev=0.006
+LIGAND.SPLIT_LIGAND: new group is found
+LIGAND.SPLIT_LIGAND: found groups ['C5']
+[------------- Cell2mol GROUP Object --------------
  Version                      = 0.1
  Type                         = specie
  Sub-Type                     = group
@@ -424,18 +276,17 @@ LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Obje
  Number of Metals             = 2
 ---------------------------------------------------
 ]
+
+LIGAND.SPLIT_LIGAND: splitting Cl into groups
 LIGAND.SPLIT_LIGAND: self.indices=[0]
 LIGAND.SPLIT_LIGAND: conn_idx=[0]
 LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[3.729896936201694, 6.38432607195136, 3.2600042288347955]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-labels=['Cl'] 1
-indices=None
-blocklist=[[0]]
+LIGAND.SPLIT_LIGAND: blocklist=[[0]]
 LIGAND.SPLIT_LIGAND: block=[0]
 Entering COORD_CORR_NONHAPTIC:
-	mconnec=1 in atom idx=0, label=Cl
-	evaluating coordination with metal 
+	Coordinating atom label=Cl with mconnec=1, group index 0
+	evaluating coordination with metal Hg
+
 ------------- Cell2mol METAL Object --------------
  Version                      = 0.1
  Type                         = atom
@@ -452,20 +303,11 @@ ADD_ATOM: Ligand Atoms 1
 ADD_ATOM: site= 0
 ADD_ATOM: target ligand atom  Cl
 ADD_ATOM: evaluating apos=array([3.72989694, 6.38432607, 3.26000423]) and tgt.coord=[4.215214736188033, 6.494901153641239, 5.503551957529399]
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-	connectivity verified for atom with label Cl and ligand index 0
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
+ADD_ATOM: Chosen Metal index 0. H is added at site 0
+	connectivity verified for atom Cl with ligand index 0
+LIGAND.SPLIT_LIGAND: new group is found
+LIGAND.SPLIT_LIGAND: found groups ['Cl']
+[------------- Cell2mol GROUP Object --------------
  Version                      = 0.1
  Type                         = specie
  Sub-Type                     = group
@@ -478,31 +320,16 @@ LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Obje
 ]
 LIGAND.Get_denticity: checking connectivity of ligand H5-C5
 LIGAND.Get_denticity: initial connectivity is 5
-LIGAND.Get_denticity: final connectivity is 5
+LIGAND.Get_denticity: final connectivity of ligand H5-C5 is 5
 LIGAND.Get_denticity: checking connectivity of ligand H4-C5
 LIGAND.Get_denticity: initial connectivity is 5
-LIGAND.Get_denticity: final connectivity is 6
+LIGAND.Get_denticity: final connectivity of ligand H4-C5 is 6
 LIGAND.Get_denticity: checking connectivity of ligand Cl
 LIGAND.Get_denticity: initial connectivity is 1
-LIGAND.Get_denticity: final connectivity is 1
-GROUP.SPLIT_GROUP: conn_idx=[0]
-GROUP.SPLIT_GROUP: conn_labels=['C']
-GROUP.SPLIT_GROUP: conn_coord=[[4.612819094668138, 6.625175667834701, 7.502029058424891]]
-GROUP.SPLIT_GROUP: conn_radii=[0.73]
-blocklist=[[0]]
-GROUP.SPLIT_GROUP: block=[0]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 9
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  C
-ADD_ATOM: evaluating apos=array([4.61281909, 6.62517567, 7.50202906]) and tgt.coord=[4.215214736188033, 6.494901153641239, 5.503551957529399]
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 9
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  C
-ADD_ATOM: evaluating apos=array([4.61281909, 6.62517567, 7.50202906]) and tgt.coord=[4.215214736188033, 6.494901153641239, 5.503551957529399]
-ADD_ATOM: Chosen Metal index None. H is added at site 0
+LIGAND.Get_denticity: final connectivity of ligand Cl is 1
+
+METAL.Get_coord_geometry: Hg
+METAL.Get_coord_geometry:
 coord_group=[------------- Cell2mol GROUP Object --------------
  Version                      = 0.1
  Type                         = specie
@@ -524,26 +351,22 @@ coord_group=[------------- Cell2mol GROUP Object --------------
  Number of Metals             = 1
 ---------------------------------------------------
 ]
-self.coord_nr=2
-C [4.612819094668138, 6.625175667834701, 7.502029058424891]
-Cl [3.729896936201694, 6.38432607195136, 3.2600042288347955]
-symbols=['Hg', 'C', 'Cl']
-positions=[[4.215214736188033, 6.494901153641239, 5.503551957529399], [4.612819094668138, 6.625175667834701, 7.502029058424891], [3.729896936201694, 6.38432607195136, 3.2600042288347955]]
-2
-[[1, 2], [1, 3]]
-Hg [4.215214736188033, 6.494901153641239, 5.503551957529399]
-C [4.612819094668138, 6.625175667834701, 7.502029058424891]
-Cl [3.729896936201694, 6.38432607195136, 3.2600042288347955]
+METAL.Get_coord_geometry: coord_nr=2
+SHAPE_MEASURE: symbols=['Hg', 'C', 'Cl']
+SHAPE_MEASURE: positions=[[4.215214736188033, 6.494901153641239, 5.503551957529399], [4.612819094668138, 6.625175667834701, 7.502029058424891], [3.729896936201694, 6.38432607195136, 3.2600042288347955]]
+SHAPE_MEASURE: coordination number of metal center 2
+SHAPE_MEASURE: connectivity of metal center(1) [[1, 2], [1, 3]]
+DEFINE_coordination_geometry: The number of coordinating points: 2
+DEFINE_coordination_geometry: {'Linear': 0.12, 'Bent (V-shape, 109.47°)': 13.912, 'Bent (L-shape, 90°)': 24.491}
+DEFINE_coordination_geometry: The type of hapticity : []
+DEFINE_coordination_geometry: The most likely geometry is 'Linear' with deviation value 0.12
+METAL.Get_coord_geometry: self.coord_geometry='Linear' self.geom_deviation=0.12
+METAL.Get_relative_metal_radius: diff_list=[1.312, 1.278]
+METAL.Get_relative_metal_radius: average=1.295
+METAL.Get_coord_geometry: self.rel_metal_radius=0.981
 
-The number of coordinating points (including the mid point of haptic ligands) : 2
-{'Linear': 0.12, 'Bent (V-shape, 109.47°)': 13.912, 'Bent (L-shape, 90°)': 24.491}
-The most likely geometry : 'Linear' with deviation value 0.12
-The type of hapticity : []
-
-self.coord_geometry='Linear' self.geom_deviation=0.12
-[1.312, 1.278]
-1.295
-self.rel_metal_radius=0.981
+METAL.Get_coord_geometry: Fe
+METAL.Get_coord_geometry:
 coord_group=[------------- Cell2mol GROUP Object --------------
  Version                      = 0.1
  Type                         = specie
@@ -565,44 +388,35 @@ coord_group=[------------- Cell2mol GROUP Object --------------
  Number of Metals             = 2
 ---------------------------------------------------
 ]
-self.coord_nr=2
-group.haptic_type=['h5-Cp']
-[[2.2488128756294996, 4.376589855872433, 9.294433915998171], [2.2972483486345654, 5.047542390734234, 10.498060935507986], [1.7081199523359591, 6.270172910771218, 10.287317576496338], [1.2899359838083557, 6.351495135075149, 8.87511980992345], [1.6535723753719318, 5.133865174726661, 8.303722867448576]]
-[1.8395379 5.4359331 9.451731 ]
+METAL.Get_coord_geometry: coord_nr=2
+DEFINE_coordination_geometry: group.haptic_type=['h5-Cp']
 mid point of group.haptic_type=['h5-Cp'] [1.8395379 5.4359331 9.451731 ]
-group.haptic_type=['h5-Cp']
-[[4.612819094668138, 6.625175667834701, 7.502029058424891], [5.20461713114601, 5.674918581398816, 8.318931151088591], [5.346618634150017, 6.172181895834893, 9.660519029332834], [4.815238380909393, 7.460907588221057, 9.627929850104229], [4.34999304013837, 7.7619380643436005, 8.313499621217158]]
-[4.8658573 6.7390244 8.6845817]
+DEFINE_coordination_geometry: group.haptic_type=['h5-Cp']
 mid point of group.haptic_type=['h5-Cp'] [4.8658573 6.7390244 8.6845817]
-symbols=['Fe', "['h5-Cp']", "['h5-Cp']"]
-positions=[[3.34959144717347, 6.109654548290584, 9.077607243530519], [1.8395379, 5.4359331, 9.451731], [4.8658573, 6.7390244, 8.6845817]]
-2
-[[1, 2], [1, 3]]
-Fe [3.34959144717347, 6.109654548290584, 9.077607243530519]
-['h5-Cp'] [1.8395379, 5.4359331, 9.451731]
-['h5-Cp'] [4.8658573, 6.7390244, 8.6845817]
-
-The number of coordinating points (including the mid point of haptic ligands) : 2
-{'Linear': 0.007, 'Bent (V-shape, 109.47°)': 13.717, 'Bent (L-shape, 90°)': 24.293}
-The most likely geometry : 'Linear' with deviation value 0.007
-The type of hapticity : [['h5-Cp'], ['h5-Cp']]
-
-self.coord_geometry='Linear' self.geom_deviation=0.007
-[0.965, 0.958]
-0.962
-self.rel_metal_radius=0.729
+SHAPE_MEASURE: symbols=['Fe', "['h5-Cp']", "['h5-Cp']"]
+SHAPE_MEASURE: positions=[[3.34959144717347, 6.109654548290584, 9.077607243530519], [1.8395379, 5.4359331, 9.451731], [4.8658573, 6.7390244, 8.6845817]]
+SHAPE_MEASURE: coordination number of metal center 2
+SHAPE_MEASURE: connectivity of metal center(1) [[1, 2], [1, 3]]
+DEFINE_coordination_geometry: The number of coordinating points: 2
+DEFINE_coordination_geometry: {'Linear': 0.007, 'Bent (V-shape, 109.47°)': 13.717, 'Bent (L-shape, 90°)': 24.293}
+DEFINE_coordination_geometry: The type of hapticity : [['h5-Cp'], ['h5-Cp']]
+DEFINE_coordination_geometry: The most likely geometry is 'Linear' with deviation value 0.007
+METAL.Get_coord_geometry: self.coord_geometry='Linear' self.geom_deviation=0.007
+METAL.Get_relative_metal_radius: diff_list=[0.965, 0.958]
+METAL.Get_relative_metal_radius: average=0.962
+METAL.Get_coord_geometry: self.rel_metal_radius=0.729
+GETREFS: working with Cl6-Hg2
+
+LIGAND.SPLIT_LIGAND: splitting Cl into groups
 LIGAND.SPLIT_LIGAND: self.indices=[0]
 LIGAND.SPLIT_LIGAND: conn_idx=[0]
 LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[3.467119889580811, 3.2061438651914775, 5.753076439823084]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-labels=['Cl'] 1
-indices=None
-blocklist=[[0]]
+LIGAND.SPLIT_LIGAND: blocklist=[[0]]
 LIGAND.SPLIT_LIGAND: block=[0]
 Entering COORD_CORR_NONHAPTIC:
-	mconnec=1 in atom idx=0, label=Cl
-	evaluating coordination with metal 
+	Coordinating atom label=Cl with mconnec=1, group index 0
+	evaluating coordination with metal Hg
+
 ------------- Cell2mol METAL Object --------------
  Version                      = 0.1
  Type                         = atom
@@ -619,20 +433,11 @@ ADD_ATOM: Ligand Atoms 1
 ADD_ATOM: site= 0
 ADD_ATOM: target ligand atom  Cl
 ADD_ATOM: evaluating apos=array([3.46711989, 3.20614387, 5.75307644]) and tgt.coord=[2.8686394779212936, 1.1205049951190558, 6.780721891498431]
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-	connectivity verified for atom with label Cl and ligand index 0
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
+ADD_ATOM: Chosen Metal index 4. H is added at site 0
+	connectivity verified for atom Cl with ligand index 0
+LIGAND.SPLIT_LIGAND: new group is found
+LIGAND.SPLIT_LIGAND: found groups ['Cl']
+[------------- Cell2mol GROUP Object --------------
  Version                      = 0.1
  Type                         = specie
  Sub-Type                     = group
@@ -643,18 +448,17 @@ LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Obje
  Number of Metals             = 1
 ---------------------------------------------------
 ]
+
+LIGAND.SPLIT_LIGAND: splitting Cl into groups
 LIGAND.SPLIT_LIGAND: self.indices=[0]
 LIGAND.SPLIT_LIGAND: conn_idx=[0]
 LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[2.9351152741778943, 0.5309238179055397, 9.052187683732207]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-labels=['Cl'] 1
-indices=None
-blocklist=[[0]]
+LIGAND.SPLIT_LIGAND: blocklist=[[0]]
 LIGAND.SPLIT_LIGAND: block=[0]
 Entering COORD_CORR_NONHAPTIC:
-	mconnec=1 in atom idx=0, label=Cl
-	evaluating coordination with metal 
+	Coordinating atom label=Cl with mconnec=1, group index 0
+	evaluating coordination with metal Hg
+
 ------------- Cell2mol METAL Object --------------
  Version                      = 0.1
  Type                         = atom
@@ -671,20 +475,11 @@ ADD_ATOM: Ligand Atoms 1
 ADD_ATOM: site= 0
 ADD_ATOM: target ligand atom  Cl
 ADD_ATOM: evaluating apos=array([2.93511527, 0.53092382, 9.05218768]) and tgt.coord=[2.8686394779212936, 1.1205049951190558, 6.780721891498431]
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-	connectivity verified for atom with label Cl and ligand index 0
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
+ADD_ATOM: Chosen Metal index 4. H is added at site 0
+	connectivity verified for atom Cl with ligand index 0
+LIGAND.SPLIT_LIGAND: new group is found
+LIGAND.SPLIT_LIGAND: found groups ['Cl']
+[------------- Cell2mol GROUP Object --------------
  Version                      = 0.1
  Type                         = specie
  Sub-Type                     = group
@@ -695,18 +490,17 @@ LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Obje
  Number of Metals             = 1
 ---------------------------------------------------
 ]
+
+LIGAND.SPLIT_LIGAND: splitting Cl into groups
 LIGAND.SPLIT_LIGAND: self.indices=[0]
 LIGAND.SPLIT_LIGAND: conn_idx=[0]
 LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[1.3562607787141432, -0.06389919010860623, 5.119760056813859]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-labels=['Cl'] 1
-indices=None
-blocklist=[[0]]
+LIGAND.SPLIT_LIGAND: blocklist=[[0]]
 LIGAND.SPLIT_LIGAND: block=[0]
 Entering COORD_CORR_NONHAPTIC:
-	mconnec=2 in atom idx=0, label=Cl
-	evaluating coordination with metal 
+	Coordinating atom label=Cl with mconnec=2, group index 0
+	evaluating coordination with metal Hg
+
 ------------- Cell2mol METAL Object --------------
  Version                      = 0.1
  Type                         = atom
@@ -723,9 +517,10 @@ ADD_ATOM: Ligand Atoms 1
 ADD_ATOM: site= 0
 ADD_ATOM: target ligand atom  Cl
 ADD_ATOM: evaluating apos=array([ 1.35626078, -0.06389919,  5.11976006]) and tgt.coord=[2.8686394779212936, 1.1205049951190558, 6.780721891498431]
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-	connectivity verified for atom with label Cl and ligand index 0
-	evaluating coordination with metal 
+ADD_ATOM: Chosen Metal index 4. H is added at site 0
+	connectivity verified for atom Cl with ligand index 0
+	evaluating coordination with metal Hg
+
 ------------- Cell2mol METAL Object --------------
  Version                      = 0.1
  Type                         = atom
@@ -742,20 +537,11 @@ ADD_ATOM: Ligand Atoms 1
 ADD_ATOM: site= 0
 ADD_ATOM: target ligand atom  Cl
 ADD_ATOM: evaluating apos=array([ 1.35626078, -0.06389919,  5.11976006]) and tgt.coord=[2.8686394779212936, 1.1205049951190558, 6.780721891498431]
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-	connectivity verified for atom with label Cl and ligand index 0
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 2
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
+ADD_ATOM: Chosen Metal index 4. H is added at site 0
+	connectivity verified for atom Cl with ligand index 0
+LIGAND.SPLIT_LIGAND: new group is found
+LIGAND.SPLIT_LIGAND: found groups ['Cl']
+[------------- Cell2mol GROUP Object --------------
  Version                      = 0.1
  Type                         = specie
  Sub-Type                     = group
@@ -766,18 +552,17 @@ LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Obje
  Number of Metals             = 2
 ---------------------------------------------------
 ]
+
+LIGAND.SPLIT_LIGAND: splitting Cl into groups
 LIGAND.SPLIT_LIGAND: self.indices=[0]
 LIGAND.SPLIT_LIGAND: conn_idx=[0]
 LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[2.7576337144776764, -3.8316994367601804, 5.1099833030452775]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-labels=['Cl'] 1
-indices=None
-blocklist=[[0]]
+LIGAND.SPLIT_LIGAND: blocklist=[[0]]
 LIGAND.SPLIT_LIGAND: block=[0]
 Entering COORD_CORR_NONHAPTIC:
-	mconnec=1 in atom idx=0, label=Cl
-	evaluating coordination with metal 
+	Coordinating atom label=Cl with mconnec=1, group index 0
+	evaluating coordination with metal Hg
+
 ------------- Cell2mol METAL Object --------------
  Version                      = 0.1
  Type                         = atom
@@ -794,20 +579,11 @@ ADD_ATOM: Ligand Atoms 1
 ADD_ATOM: site= 0
 ADD_ATOM: target ligand atom  Cl
 ADD_ATOM: evaluating apos=array([ 2.75763371, -3.83169944,  5.1099833 ]) and tgt.coord=[3.3561141261371934, -1.7460605666877584, 4.082337851369931]
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-	connectivity verified for atom with label Cl and ligand index 0
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
+ADD_ATOM: Chosen Metal index 0. H is added at site 0
+	connectivity verified for atom Cl with ligand index 0
+LIGAND.SPLIT_LIGAND: new group is found
+LIGAND.SPLIT_LIGAND: found groups ['Cl']
+[------------- Cell2mol GROUP Object --------------
  Version                      = 0.1
  Type                         = specie
  Sub-Type                     = group
@@ -818,18 +594,17 @@ LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Obje
  Number of Metals             = 1
 ---------------------------------------------------
 ]
+
+LIGAND.SPLIT_LIGAND: splitting Cl into groups
 LIGAND.SPLIT_LIGAND: self.indices=[0]
 LIGAND.SPLIT_LIGAND: conn_idx=[0]
 LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[3.2896383298805927, -1.1564793894742424, 1.8108720591361558]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-labels=['Cl'] 1
-indices=None
-blocklist=[[0]]
+LIGAND.SPLIT_LIGAND: blocklist=[[0]]
 LIGAND.SPLIT_LIGAND: block=[0]
 Entering COORD_CORR_NONHAPTIC:
-	mconnec=1 in atom idx=0, label=Cl
-	evaluating coordination with metal 
+	Coordinating atom label=Cl with mconnec=1, group index 0
+	evaluating coordination with metal Hg
+
 ------------- Cell2mol METAL Object --------------
  Version                      = 0.1
  Type                         = atom
@@ -846,20 +621,11 @@ ADD_ATOM: Ligand Atoms 1
 ADD_ATOM: site= 0
 ADD_ATOM: target ligand atom  Cl
 ADD_ATOM: evaluating apos=array([ 3.28963833, -1.15647939,  1.81087206]) and tgt.coord=[3.3561141261371934, -1.7460605666877584, 4.082337851369931]
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-	connectivity verified for atom with label Cl and ligand index 0
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
+ADD_ATOM: Chosen Metal index 0. H is added at site 0
+	connectivity verified for atom Cl with ligand index 0
+LIGAND.SPLIT_LIGAND: new group is found
+LIGAND.SPLIT_LIGAND: found groups ['Cl']
+[------------- Cell2mol GROUP Object --------------
  Version                      = 0.1
  Type                         = specie
  Sub-Type                     = group
@@ -870,18 +636,17 @@ LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Obje
  Number of Metals             = 1
 ---------------------------------------------------
 ]
+
+LIGAND.SPLIT_LIGAND: splitting Cl into groups
 LIGAND.SPLIT_LIGAND: self.indices=[0]
 LIGAND.SPLIT_LIGAND: conn_idx=[0]
 LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[4.868492825344344, -0.5616563814600966, 5.7432996860545025]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-labels=['Cl'] 1
-indices=None
-blocklist=[[0]]
+LIGAND.SPLIT_LIGAND: blocklist=[[0]]
 LIGAND.SPLIT_LIGAND: block=[0]
 Entering COORD_CORR_NONHAPTIC:
-	mconnec=2 in atom idx=0, label=Cl
-	evaluating coordination with metal 
+	Coordinating atom label=Cl with mconnec=2, group index 0
+	evaluating coordination with metal Hg
+
 ------------- Cell2mol METAL Object --------------
  Version                      = 0.1
  Type                         = atom
@@ -898,9 +663,10 @@ ADD_ATOM: Ligand Atoms 1
 ADD_ATOM: site= 0
 ADD_ATOM: target ligand atom  Cl
 ADD_ATOM: evaluating apos=array([ 4.86849283, -0.56165638,  5.74329969]) and tgt.coord=[3.3561141261371934, -1.7460605666877584, 4.082337851369931]
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-	connectivity verified for atom with label Cl and ligand index 0
-	evaluating coordination with metal 
+ADD_ATOM: Chosen Metal index 0. H is added at site 0
+	connectivity verified for atom Cl with ligand index 0
+	evaluating coordination with metal Hg
+
 ------------- Cell2mol METAL Object --------------
  Version                      = 0.1
  Type                         = atom
@@ -917,20 +683,11 @@ ADD_ATOM: Ligand Atoms 1
 ADD_ATOM: site= 0
 ADD_ATOM: target ligand atom  Cl
 ADD_ATOM: evaluating apos=array([ 4.86849283, -0.56165638,  5.74329969]) and tgt.coord=[3.3561141261371934, -1.7460605666877584, 4.082337851369931]
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-	connectivity verified for atom with label Cl and ligand index 0
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 2
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
+ADD_ATOM: Chosen Metal index 0. H is added at site 0
+	connectivity verified for atom Cl with ligand index 0
+LIGAND.SPLIT_LIGAND: new group is found
+LIGAND.SPLIT_LIGAND: found groups ['Cl']
+[------------- Cell2mol GROUP Object --------------
  Version                      = 0.1
  Type                         = specie
  Sub-Type                     = group
@@ -943,22 +700,25 @@ LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Obje
 ]
 LIGAND.Get_denticity: checking connectivity of ligand Cl
 LIGAND.Get_denticity: initial connectivity is 1
-LIGAND.Get_denticity: final connectivity is 1
+LIGAND.Get_denticity: final connectivity of ligand Cl is 1
 LIGAND.Get_denticity: checking connectivity of ligand Cl
 LIGAND.Get_denticity: initial connectivity is 1
-LIGAND.Get_denticity: final connectivity is 1
+LIGAND.Get_denticity: final connectivity of ligand Cl is 1
 LIGAND.Get_denticity: checking connectivity of ligand Cl
 LIGAND.Get_denticity: initial connectivity is 1
-LIGAND.Get_denticity: final connectivity is 2
+LIGAND.Get_denticity: final connectivity of ligand Cl is 2
 LIGAND.Get_denticity: checking connectivity of ligand Cl
 LIGAND.Get_denticity: initial connectivity is 1
-LIGAND.Get_denticity: final connectivity is 1
+LIGAND.Get_denticity: final connectivity of ligand Cl is 1
 LIGAND.Get_denticity: checking connectivity of ligand Cl
 LIGAND.Get_denticity: initial connectivity is 1
-LIGAND.Get_denticity: final connectivity is 1
+LIGAND.Get_denticity: final connectivity of ligand Cl is 1
 LIGAND.Get_denticity: checking connectivity of ligand Cl
 LIGAND.Get_denticity: initial connectivity is 1
-LIGAND.Get_denticity: final connectivity is 2
+LIGAND.Get_denticity: final connectivity of ligand Cl is 2
+
+METAL.Get_coord_geometry: Hg
+METAL.Get_coord_geometry:
 coord_group=[------------- Cell2mol GROUP Object --------------
  Version                      = 0.1
  Type                         = specie
@@ -1000,30 +760,22 @@ coord_group=[------------- Cell2mol GROUP Object --------------
  Number of Metals             = 2
 ---------------------------------------------------
 ]
-self.coord_nr=4
-Cl [1.3562607787141432, -0.06389919010860623, 5.119760056813859]
-Cl [2.7576337144776764, -3.8316994367601804, 5.1099833030452775]
-Cl [3.2896383298805927, -1.1564793894742424, 1.8108720591361558]
-Cl [4.868492825344344, -0.5616563814600966, 5.7432996860545025]
-symbols=['Hg', 'Cl', 'Cl', 'Cl', 'Cl']
-positions=[[3.3561141261371934, -1.7460605666877584, 4.082337851369931], [1.3562607787141432, -0.06389919010860623, 5.119760056813859], [2.7576337144776764, -3.8316994367601804, 5.1099833030452775], [3.2896383298805927, -1.1564793894742424, 1.8108720591361558], [4.868492825344344, -0.5616563814600966, 5.7432996860545025]]
-4
-[[1, 2], [1, 3], [1, 4], [1, 5]]
-Hg [3.3561141261371934, -1.7460605666877584, 4.082337851369931]
-Cl [1.3562607787141432, -0.06389919010860623, 5.119760056813859]
-Cl [2.7576337144776764, -3.8316994367601804, 5.1099833030452775]
-Cl [3.2896383298805927, -1.1564793894742424, 1.8108720591361558]
-Cl [4.868492825344344, -0.5616563814600966, 5.7432996860545025]
-
-The number of coordinating points (including the mid point of haptic ligands) : 4
-{'Tetrahedral': 1.839, 'Square planar': 29.907, 'Seesaw': 7.15}
-The most likely geometry : 'Tetrahedral' with deviation value 1.839
-The type of hapticity : []
-
-self.coord_geometry='Tetrahedral' self.geom_deviation=1.839
-[1.792, 1.381, 1.328, 1.519]
-1.505
-self.rel_metal_radius=1.14
+METAL.Get_coord_geometry: coord_nr=4
+SHAPE_MEASURE: symbols=['Hg', 'Cl', 'Cl', 'Cl', 'Cl']
+SHAPE_MEASURE: positions=[[3.3561141261371934, -1.7460605666877584, 4.082337851369931], [1.3562607787141432, -0.06389919010860623, 5.119760056813859], [2.7576337144776764, -3.8316994367601804, 5.1099833030452775], [3.2896383298805927, -1.1564793894742424, 1.8108720591361558], [4.868492825344344, -0.5616563814600966, 5.7432996860545025]]
+SHAPE_MEASURE: coordination number of metal center 4
+SHAPE_MEASURE: connectivity of metal center(1) [[1, 2], [1, 3], [1, 4], [1, 5]]
+DEFINE_coordination_geometry: The number of coordinating points: 4
+DEFINE_coordination_geometry: {'Tetrahedral': 1.839, 'Square planar': 29.907, 'Seesaw': 7.15}
+DEFINE_coordination_geometry: The type of hapticity : []
+DEFINE_coordination_geometry: The most likely geometry is 'Tetrahedral' with deviation value 1.839
+METAL.Get_coord_geometry: self.coord_geometry='Tetrahedral' self.geom_deviation=1.839
+METAL.Get_relative_metal_radius: diff_list=[1.792, 1.381, 1.328, 1.519]
+METAL.Get_relative_metal_radius: average=1.505
+METAL.Get_coord_geometry: self.rel_metal_radius=1.14
+
+METAL.Get_coord_geometry: Hg
+METAL.Get_coord_geometry:
 coord_group=[------------- Cell2mol GROUP Object --------------
  Version                      = 0.1
  Type                         = specie
@@ -1065,30 +817,19 @@ coord_group=[------------- Cell2mol GROUP Object --------------
  Number of Metals             = 2
 ---------------------------------------------------
 ]
-self.coord_nr=4
-Cl [3.467119889580811, 3.2061438651914775, 5.753076439823084]
-Cl [2.9351152741778943, 0.5309238179055397, 9.052187683732207]
-Cl [1.3562607787141432, -0.06389919010860623, 5.119760056813859]
-Cl [4.868492825344344, -0.5616563814600966, 5.7432996860545025]
-symbols=['Hg', 'Cl', 'Cl', 'Cl', 'Cl']
-positions=[[2.8686394779212936, 1.1205049951190558, 6.780721891498431], [3.467119889580811, 3.2061438651914775, 5.753076439823084], [2.9351152741778943, 0.5309238179055397, 9.052187683732207], [1.3562607787141432, -0.06389919010860623, 5.119760056813859], [4.868492825344344, -0.5616563814600966, 5.7432996860545025]]
-4
-[[1, 2], [1, 3], [1, 4], [1, 5]]
-Hg [2.8686394779212936, 1.1205049951190558, 6.780721891498431]
-Cl [3.467119889580811, 3.2061438651914775, 5.753076439823084]
-Cl [2.9351152741778943, 0.5309238179055397, 9.052187683732207]
-Cl [1.3562607787141432, -0.06389919010860623, 5.119760056813859]
-Cl [4.868492825344344, -0.5616563814600966, 5.7432996860545025]
-
-The number of coordinating points (including the mid point of haptic ligands) : 4
-{'Tetrahedral': 1.839, 'Square planar': 29.907, 'Seesaw': 7.15}
-The most likely geometry : 'Tetrahedral' with deviation value 1.839
-The type of hapticity : []
-
-self.coord_geometry='Tetrahedral' self.geom_deviation=1.839
-[1.381, 1.328, 1.519, 1.792]
-1.505
-self.rel_metal_radius=1.14
+METAL.Get_coord_geometry: coord_nr=4
+SHAPE_MEASURE: symbols=['Hg', 'Cl', 'Cl', 'Cl', 'Cl']
+SHAPE_MEASURE: positions=[[2.8686394779212936, 1.1205049951190558, 6.780721891498431], [3.467119889580811, 3.2061438651914775, 5.753076439823084], [2.9351152741778943, 0.5309238179055397, 9.052187683732207], [1.3562607787141432, -0.06389919010860623, 5.119760056813859], [4.868492825344344, -0.5616563814600966, 5.7432996860545025]]
+SHAPE_MEASURE: coordination number of metal center 4
+SHAPE_MEASURE: connectivity of metal center(1) [[1, 2], [1, 3], [1, 4], [1, 5]]
+DEFINE_coordination_geometry: The number of coordinating points: 4
+DEFINE_coordination_geometry: {'Tetrahedral': 1.839, 'Square planar': 29.907, 'Seesaw': 7.15}
+DEFINE_coordination_geometry: The type of hapticity : []
+DEFINE_coordination_geometry: The most likely geometry is 'Tetrahedral' with deviation value 1.839
+METAL.Get_coord_geometry: self.coord_geometry='Tetrahedral' self.geom_deviation=1.839
+METAL.Get_relative_metal_radius: diff_list=[1.381, 1.328, 1.519, 1.792]
+METAL.Get_relative_metal_radius: average=1.505
+METAL.Get_coord_geometry: self.rel_metal_radius=1.14
 SAVING cell2mol CELL object to /Users/ycho/cell2mol/cell2mol/test/BACZUB/Ref_Cell_BACZUB.cell
 ENTERING cell2mol with debug=2
 
@@ -1101,1911 +842,71 @@ CLASSIFY_FRAGMENTS. 12 Blocks sorted as (Molec, Frag, H): 0 8 4
 ##############################################
 FRAG_RECONSTRUCT. 8 molecules submitted to SEQUENTIAL with Heavy
 ##############################################
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 2
- Formula                      = Cl-Hg
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
- Number of Ligands            = 1
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 9
- Formula                      = H3-C5-Fe
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
- Number of Ligands            = 1
- Number of Metals             = 1
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 2
- Formula                      = Cl-Hg
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
- Number of Ligands            = 1
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 9
- Formula                      = H3-C5-Fe
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
- Number of Ligands            = 1
- Number of Metals             = 1
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 2
- Formula                      = Cl-Hg
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
- Number of Ligands            = 1
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
+FRAG_RECONSTRUCT. 1 molecules and 2 fragments out of SEQUENTIAL with Heavy
+FRAG_RECONSTRUCT. 6 fragments submitted to sequential with All
+FINISHED succesfully
+finalmols=[------------- Cell2mol MOLECULE Object --------------
  Version                      = 0.1
  Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = Cl3-Hg
+ Sub-Type                     = molecule
+ Number of Atoms              = 22
+ Formula                      = H9-C10-Cl-Fe-Hg
  Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
  Number of Ligands            = 3
- Number of Metals             = 1
----------------------------------------------------
-]
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 11
- Formula                      = H4-C5-Cl-Hg
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 11
- Formula                      = H4-C5-Cl-Hg
- Has Adjacency Matrix         = YES
+ Number of Metals             = 2
 ---------------------------------------------------
 , ------------- Cell2mol MOLECULE Object --------------
  Version                      = 0.1
  Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = Cl3-Hg
+ Sub-Type                     = molecule
+ Number of Atoms              = 22
+ Formula                      = H9-C10-Cl-Fe-Hg
  Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
  Number of Ligands            = 3
- Number of Metals             = 1
+ Number of Metals             = 2
 ---------------------------------------------------
 ]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 11
- Formula                      = H4-C5-Cl-Hg
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 9
- Formula                      = H3-C5-Fe
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
- Number of Ligands            = 1
- Number of Metals             = 1
----------------------------------------------------
-]
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 20
- Formula                      = H7-C10-Cl-Fe-Hg
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 20
- Formula                      = H7-C10-Cl-Fe-Hg
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 2
- Formula                      = Cl-Hg
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
- Number of Ligands            = 1
- Number of Metals             = 1
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 2
- Formula                      = Cl-Hg
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
- Number of Ligands            = 1
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 20
- Formula                      = H7-C10-Cl-Fe-Hg
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 9
- Formula                      = H3-C5-Fe
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
- Number of Ligands            = 1
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 2
- Formula                      = Cl-Hg
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
- Number of Ligands            = 1
- Number of Metals             = 1
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 20
- Formula                      = H7-C10-Cl-Fe-Hg
- Has Adjacency Matrix         = YES
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 2
- Formula                      = Cl-Hg
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
- Number of Ligands            = 1
- Number of Metals             = 1
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 9
- Formula                      = H3-C5-Fe
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
- Number of Ligands            = 1
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 4
- Formula                      = Cl3-Hg
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
- Number of Ligands            = 3
- Number of Metals             = 1
----------------------------------------------------
-]
-goodlist=[]
-avglist=[]
-badlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 2
- Formula                      = Cl-Hg
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
- Number of Ligands            = 1
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Heavy
- Number of Atoms              = 9
- Formula                      = H3-C5-Fe
- Has Adjacency Matrix         = YES
- Origin                       = cell.get_moleclist
- Number of Ligands            = 1
- Number of Metals             = 1
----------------------------------------------------
-]
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 11
- Formula                      = H4-C5-Cl-Hg
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 20
- Formula                      = H7-C10-Cl-Fe-Hg
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-MOLECULE.SPLIT COMPLEX: labels=['Hg', 'Cl', 'Cl', 'Cl', 'Hg', 'Cl', 'Cl', 'Cl']
-MOLECULE.SPLIT COMPLEX: metal_idx=[0, 4]
-MOLECULE.SPLIT COMPLEX: rest_idx=[1, 2, 3, 5, 6, 7]
-SPLIT COMPLEX: rest labels: ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl']
-SPLIT COMPLEX: rest coord: [[4.8684929, -0.5616564000000004, 5.7432997], [3.2896384000000003, -1.1564794000000003, 1.8108721], [2.7576338000000002, -3.8316994000000006, 5.1099833], [1.3562608, -0.0638992, 5.1197601], [2.9351153, 0.5309238, 9.0521877], [3.4671199, 3.2061439, 5.7530764]]
-SPLIT COMPLEX: rest indices: [1, 2, 3, 5, 6, 7]
-SPLIT COMPLEX: rest radii: [1.02, 1.02, 1.02, 1.02, 1.02, 1.02]
-SPLIT COMPLEX: splitting species with 6 atoms in block
-labels=['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl'] 6
-indices=None
-SPLIT COMPLEX: received 6 blocks
-PREPARING BLOCK: [5]
-CREATING LIGAND: Cl
-PREPARING BLOCK: [4]
-CREATING LIGAND: Cl
-PREPARING BLOCK: [3]
-CREATING LIGAND: Cl
-PREPARING BLOCK: [2]
-CREATING LIGAND: Cl
-PREPARING BLOCK: [1]
-CREATING LIGAND: Cl
-PREPARING BLOCK: [0]
-CREATING LIGAND: Cl
-LIGAND.SPLIT_LIGAND: self.indices=[0]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[3.4671199, 3.2061439, 5.7530764]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  Cl
-ADD_ATOM: evaluating apos=array([3.4671199, 3.2061439, 5.7530764]) and tgt.coord=[2.8686395, 1.120505, 6.7807219]
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-]
-LIGAND.SPLIT_LIGAND: self.indices=[0]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[2.9351153, 0.5309238, 9.0521877]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  Cl
-ADD_ATOM: evaluating apos=array([2.9351153, 0.5309238, 9.0521877]) and tgt.coord=[2.8686395, 1.120505, 6.7807219]
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-]
-LIGAND.SPLIT_LIGAND: self.indices=[0]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[1.3562608, -0.0638992, 5.1197601]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  Cl
-ADD_ATOM: evaluating apos=array([ 1.3562608, -0.0638992,  5.1197601]) and tgt.coord=[2.8686395, 1.120505, 6.7807219]
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  Cl
-ADD_ATOM: evaluating apos=array([ 1.3562608, -0.0638992,  5.1197601]) and tgt.coord=[2.8686395, 1.120505, 6.7807219]
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 2
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 2
----------------------------------------------------
-]
-LIGAND.SPLIT_LIGAND: self.indices=[0]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[2.7576338000000002, -3.8316994000000006, 5.1099833]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  Cl
-ADD_ATOM: evaluating apos=array([ 2.7576338, -3.8316994,  5.1099833]) and tgt.coord=[3.3561142, -1.7460605999999999, 4.0823379]
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-]
-LIGAND.SPLIT_LIGAND: self.indices=[0]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[3.2896384000000003, -1.1564794000000003, 1.8108721]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  Cl
-ADD_ATOM: evaluating apos=array([ 3.2896384, -1.1564794,  1.8108721]) and tgt.coord=[3.3561142, -1.7460605999999999, 4.0823379]
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-]
-LIGAND.SPLIT_LIGAND: self.indices=[0]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[4.8684929, -0.5616564000000004, 5.7432997]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  Cl
-ADD_ATOM: evaluating apos=array([ 4.8684929, -0.5616564,  5.7432997]) and tgt.coord=[3.3561142, -1.7460605999999999, 4.0823379]
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  Cl
-ADD_ATOM: evaluating apos=array([ 4.8684929, -0.5616564,  5.7432997]) and tgt.coord=[3.3561142, -1.7460605999999999, 4.0823379]
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 2
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 2
----------------------------------------------------
-]
-symbols=['Hg', 'Cl', 'Cl', 'Cl', 'Cl']
-positions=[[3.3561142, -1.7460605999999999, 4.0823379], [1.3562608, -0.0638992, 5.1197601], [2.7576338000000002, -3.8316994000000006, 5.1099833], [3.2896384000000003, -1.1564794000000003, 1.8108721], [4.8684929, -0.5616564000000004, 5.7432997]]
-4
-[[1, 2], [1, 3], [1, 4], [1, 5]]
-[1.792, 1.381, 1.328, 1.519]
-1.505
-symbols=['Hg', 'Cl', 'Cl', 'Cl', 'Cl']
-positions=[[2.8686395, 1.120505, 6.7807219], [3.4671199, 3.2061439, 5.7530764], [2.9351153, 0.5309238, 9.0521877], [1.3562608, -0.0638992, 5.1197601], [4.8684929, -0.5616564000000004, 5.7432997]]
-4
-[[1, 2], [1, 3], [1, 4], [1, 5]]
-[1.381, 1.328, 1.519, 1.792]
-1.505
-reordered_newmolec=------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 8
- Formula                      = Cl6-Hg2
- Has Adjacency Matrix         = YES
- Number of Ligands            = 6
- Number of Metals             = 2
----------------------------------------------------
-
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 8
- Formula                      = Cl6-Hg2
- Has Adjacency Matrix         = YES
- Number of Ligands            = 6
- Number of Metals             = 2
----------------------------------------------------
-
-------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 8
- Formula                      = Cl6-Hg2
- Has Adjacency Matrix         = YES
- Number of Ligands            = 6
- Number of Metals             = 2
----------------------------------------------------
-
-['Hg', 'Cl', 'Cl', 'Cl', 'Hg', 'Cl', 'Cl', 'Cl']
-['Hg', 'Cl', 'Cl', 'Cl', 'Hg', 'Cl', 'Cl', 'Cl']
-mol1.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-mol2.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-kdx ldx elem1 - elem2 : reordered - reference
-goodlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 8
- Formula                      = Cl6-Hg2
- Has Adjacency Matrix         = YES
- Number of Ligands            = 6
- Number of Metals             = 2
----------------------------------------------------
-]
-avglist=[]
-badlist=[]
-FRAG_RECONSTRUCT. 1 molecules and 2 fragments out of SEQUENTIAL with Heavy
-FRAG_RECONSTRUCT. 6 molecules submitted to sequential with All
-H7-C10-Cl-Fe-Hg Rec. Fragment ['C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'Hg', 'Cl', 'Fe', 'C', 'H', 'C', 'C', 'C', 'H', 'C', 'H']
-H7-C10-Cl-Fe-Hg Rec. Fragment ['C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'Hg', 'Cl', 'Fe', 'C', 'H', 'C', 'C', 'C', 'H', 'C', 'H']
-H H ['H']
-H H ['H']
-H H ['H']
-H H ['H']
-sublist 2 ['H7-C10-Cl-Fe-Hg', 'H']
-list1 2 ['H7-C10-Cl-Fe-Hg', 'H7-C10-Cl-Fe-Hg']
-list2 4 ['H', 'H', 'H', 'H']
-keeplist1 1 ['H7-C10-Cl-Fe-Hg']
-keeplist2 3 ['H', 'H', 'H']
-
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 21
- Formula                      = H8-C10-Cl-Fe-Hg
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-sublist 2 ['H8-C10-Cl-Fe-Hg', 'H']
-list1 2 ['H8-C10-Cl-Fe-Hg', 'H7-C10-Cl-Fe-Hg']
-list2 3 ['H', 'H', 'H']
-keeplist1 1 ['H7-C10-Cl-Fe-Hg']
-keeplist2 2 ['H', 'H']
-
-MOLECULE.SPLIT COMPLEX: labels=['Hg', 'Fe', 'Cl', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H']
-MOLECULE.SPLIT COMPLEX: metal_idx=[0, 1]
-MOLECULE.SPLIT COMPLEX: rest_idx=[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
-SPLIT COMPLEX: rest labels: ['Cl', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H']
-SPLIT COMPLEX: rest coord: [[6.985123, 2.3016164, 7.6030555], [8.4662071, 4.3093526, 1.5686258], [8.1312516, 5.1688089, 1.6978962], [8.4177716, 3.6384001, 0.3649988], [8.0561789, 3.9460315, -0.4334360000000004], [9.0069, 2.4157695, 0.5757422], [9.1306494, 1.7496592, -0.06517830000000124], [9.425084, 2.3344473, 1.9879399], [9.843130200000001, 1.6213751, 2.4050814], [9.061447600000001, 3.5520773, 2.5593369], [9.1963008, 3.805643, 3.4435899], [6.1022008, 2.0607668, 3.3610307], [5.5104028, 3.0110239, 2.5441286], [5.2421926, 3.8561355, 2.8254818], [5.3684013, 2.5137605, 1.2025407], [5.001188, 2.9553237, 0.4714568], [5.8997816, 1.2250349, 1.2351299], [5.9443431, 0.6468013, 0.5073049], [6.3650269, 0.9240044, 2.5495601], [6.7663014, 0.1315989, 2.8243955]]
-SPLIT COMPLEX: rest indices: [2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
-SPLIT COMPLEX: rest radii: [1.02, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.73, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31]
-SPLIT COMPLEX: splitting species with 20 atoms in block
-labels=['Cl', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H'] 20
-indices=None
-SPLIT COMPLEX: received 3 blocks
-PREPARING BLOCK: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
-CREATING LIGAND: H5-C5
-PREPARING BLOCK: [11, 12, 13, 14, 15, 16, 17, 18, 19]
-CREATING LIGAND: H4-C5
-PREPARING BLOCK: [0]
-CREATING LIGAND: Cl
-LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
-LIGAND.SPLIT_LIGAND: conn_idx=[0, 2, 4, 6, 8]
-LIGAND.SPLIT_LIGAND: conn_labels=['C', 'C', 'C', 'C', 'C']
-LIGAND.SPLIT_LIGAND: conn_coord=[[8.4662071, 4.3093526, 1.5686258], [8.4177716, 3.6384001, 0.3649988], [9.0069, 2.4157695, 0.5757422], [9.425084, 2.3344473, 1.9879399], [9.061447600000001, 3.5520773, 2.5593369]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.73, 0.73, 0.73, 0.73, 0.73]
-blocklist=[[0, 1, 2, 3, 4]]
-LIGAND.SPLIT_LIGAND: block=[0, 1, 2, 3, 4]
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 5
- Formula                      = C5
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 5
- Formula                      = C5
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-]
-LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2, 3, 4, 5, 6, 7, 8]
-LIGAND.SPLIT_LIGAND: conn_idx=[0, 1, 3, 5, 7]
-LIGAND.SPLIT_LIGAND: conn_labels=['C', 'C', 'C', 'C', 'C']
-LIGAND.SPLIT_LIGAND: conn_coord=[[6.1022008, 2.0607668, 3.3610307], [5.5104028, 3.0110239, 2.5441286], [5.3684013, 2.5137605, 1.2025407], [5.8997816, 1.2250349, 1.2351299], [6.3650269, 0.9240044, 2.5495601]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.73, 0.73, 0.73, 0.73, 0.73]
-blocklist=[[0, 1, 2, 3, 4]]
-LIGAND.SPLIT_LIGAND: block=[0, 1, 2, 3, 4]
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 5
- Formula                      = C5
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 2
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 5
- Formula                      = C5
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 2
----------------------------------------------------
-]
-LIGAND.SPLIT_LIGAND: self.indices=[0]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[6.985123, 2.3016164, 7.6030555]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  Cl
-ADD_ATOM: evaluating apos=array([6.985123 , 2.3016164, 7.6030555]) and tgt.coord=[6.4998052, 2.1910413, 5.3595078]
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-]
-GROUP.SPLIT_GROUP: conn_idx=[0]
-GROUP.SPLIT_GROUP: conn_labels=['C']
-GROUP.SPLIT_GROUP: conn_coord=[[6.1022008, 2.0607668, 3.3610307]]
-GROUP.SPLIT_GROUP: conn_radii=[0.73]
-blocklist=[[0]]
-GROUP.SPLIT_GROUP: block=[0]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 9
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  C
-ADD_ATOM: evaluating apos=array([6.1022008, 2.0607668, 3.3610307]) and tgt.coord=[6.4998052, 2.1910413, 5.3595078]
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 9
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  C
-ADD_ATOM: evaluating apos=array([6.1022008, 2.0607668, 3.3610307]) and tgt.coord=[6.4998052, 2.1910413, 5.3595078]
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-symbols=['Hg', 'C', 'Cl']
-positions=[[6.4998052, 2.1910413, 5.3595078], [6.1022008, 2.0607668, 3.3610307], [6.985123, 2.3016164, 7.6030555]]
-2
-[[1, 2], [1, 3]]
-[1.312, 1.278]
-1.295
-group.haptic_type=['h5-Cp']
-[[8.4662071, 4.3093526, 1.5686258], [8.4177716, 3.6384001, 0.3649988], [9.0069, 2.4157695, 0.5757422], [9.425084, 2.3344473, 1.9879399], [9.061447600000001, 3.5520773, 2.5593369]]
-[8.8754821 3.2500094 1.4113287]
-group.haptic_type=['h5-Cp']
-[[6.1022008, 2.0607668, 3.3610307], [5.5104028, 3.0110239, 2.5441286], [5.3684013, 2.5137605, 1.2025407], [5.8997816, 1.2250349, 1.2351299], [6.3650269, 0.9240044, 2.5495601]]
-[5.8491627 1.9469181 2.178478 ]
-symbols=['Fe', "['h5-Cp']", "['h5-Cp']"]
-positions=[[7.3654285, 2.5762879, 1.7854525], [8.8754821, 3.2500094, 1.4113287], [5.8491627, 1.9469181, 2.178478]]
-2
-[[1, 2], [1, 3]]
-[0.965, 0.958]
-0.962
-reordered_newmolec=------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 22
- Formula                      = H9-C10-Cl-Fe-Hg
- Has Adjacency Matrix         = YES
- Number of Ligands            = 3
- Number of Metals             = 2
----------------------------------------------------
-
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 22
- Formula                      = H9-C10-Cl-Fe-Hg
- Has Adjacency Matrix         = YES
- Number of Ligands            = 3
- Number of Metals             = 2
----------------------------------------------------
-
-------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 22
- Formula                      = H9-C10-Cl-Fe-Hg
- Has Adjacency Matrix         = YES
- Number of Ligands            = 3
- Number of Metals             = 2
----------------------------------------------------
-
-['Hg', 'Fe', 'Cl', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H']
-['Hg', 'Fe', 'Cl', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H']
-mol1.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-mol2.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-kdx ldx elem1 - elem2 : reordered - reference
-goodlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 22
- Formula                      = H9-C10-Cl-Fe-Hg
- Has Adjacency Matrix         = YES
- Number of Ligands            = 3
- Number of Metals             = 2
----------------------------------------------------
-]
-avglist=[]
-badlist=[]
-sublist 2 ['H7-C10-Cl-Fe-Hg', 'H']
-list1 1 ['H7-C10-Cl-Fe-Hg']
-list2 2 ['H', 'H']
-keeplist1 0 []
-keeplist2 1 ['H']
-
-goodlist=[]
-avglist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = Rec. Fragment
- Number of Atoms              = 21
- Formula                      = H8-C10-Cl-Fe-Hg
- Has Adjacency Matrix         = YES
----------------------------------------------------
-]
-badlist=[]
-sublist 2 ['H8-C10-Cl-Fe-Hg', 'H']
-list1 1 ['H8-C10-Cl-Fe-Hg']
-list2 1 ['H']
-keeplist1 0 []
-keeplist2 0 []
-
-MOLECULE.SPLIT COMPLEX: labels=['Hg', 'Fe', 'Cl', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H']
-MOLECULE.SPLIT COMPLEX: metal_idx=[0, 1]
-MOLECULE.SPLIT COMPLEX: rest_idx=[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
-SPLIT COMPLEX: rest labels: ['Cl', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H']
-SPLIT COMPLEX: rest coord: [[-3.6481031, 6.3843261, 3.2600042], [-3.028007, 7.7619381, 8.3134996], [-3.4292814, 8.5543436, 8.0386642], [-2.7651809, 6.6251757, 7.5020291], [-4.7191589, 4.7399109, 11.2964958], [-2.1733829, 5.6749186, 8.3189312], [-1.9051726, 4.8298069, 8.0375779], [-2.0313814, 6.1721819, 9.660519], [-1.6641681, 5.7306187, 10.391603], [-2.5627616, 7.4609076, 9.6279299], [-2.6073232, 8.0391411, 10.3557549], [-5.0807517, 5.0475424, 10.4980609], [-5.66988, 6.2701729, 10.2873176], [-5.7936295, 6.9362832, 10.928238100000002], [-6.088064, 6.3514951, 8.8751198], [-6.5061102, 7.0645673, 8.4579783], [-5.7244276, 5.1338652, 8.3037229], [-5.8592809, 4.8802994, 7.4194698], [-5.1291871, 4.3765899, 9.2944339], [-4.7942317, 3.5171335, 9.1651635]]
-SPLIT COMPLEX: rest indices: [2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
-SPLIT COMPLEX: rest radii: [1.02, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.73, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31]
-SPLIT COMPLEX: splitting species with 20 atoms in block
-labels=['Cl', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H'] 20
-indices=None
-SPLIT COMPLEX: received 3 blocks
-PREPARING BLOCK: [1, 2, 3, 5, 6, 7, 8, 9, 10]
-CREATING LIGAND: H4-C5
-PREPARING BLOCK: [4, 11, 12, 13, 14, 15, 16, 17, 18, 19]
-CREATING LIGAND: H5-C5
-PREPARING BLOCK: [0]
-CREATING LIGAND: Cl
-LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2, 3, 4, 5, 6, 7, 8]
-LIGAND.SPLIT_LIGAND: conn_idx=[0, 2, 3, 5, 7]
-LIGAND.SPLIT_LIGAND: conn_labels=['C', 'C', 'C', 'C', 'C']
-LIGAND.SPLIT_LIGAND: conn_coord=[[-3.028007, 7.7619381, 8.3134996], [-2.7651809, 6.6251757, 7.5020291], [-2.1733829, 5.6749186, 8.3189312], [-2.0313814, 6.1721819, 9.660519], [-2.5627616, 7.4609076, 9.6279299]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.73, 0.73, 0.73, 0.73, 0.73]
-blocklist=[[0, 1, 2, 3, 4]]
-LIGAND.SPLIT_LIGAND: block=[0, 1, 2, 3, 4]
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 5
- Formula                      = C5
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 2
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 5
- Formula                      = C5
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 2
----------------------------------------------------
-]
-LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
-LIGAND.SPLIT_LIGAND: conn_idx=[1, 2, 4, 6, 8]
-LIGAND.SPLIT_LIGAND: conn_labels=['C', 'C', 'C', 'C', 'C']
-LIGAND.SPLIT_LIGAND: conn_coord=[[-5.0807517, 5.0475424, 10.4980609], [-5.66988, 6.2701729, 10.2873176], [-6.088064, 6.3514951, 8.8751198], [-5.7244276, 5.1338652, 8.3037229], [-5.1291871, 4.3765899, 9.2944339]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.73, 0.73, 0.73, 0.73, 0.73]
-blocklist=[[0, 1, 2, 3, 4]]
-LIGAND.SPLIT_LIGAND: block=[0, 1, 2, 3, 4]
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 5
- Formula                      = C5
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 5
- Formula                      = C5
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-]
-LIGAND.SPLIT_LIGAND: self.indices=[0]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[-3.6481031, 6.3843261, 3.2600042]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  Cl
-ADD_ATOM: evaluating apos=array([-3.6481031,  6.3843261,  3.2600042]) and tgt.coord=[-3.1627853000000004, 6.4949012, 5.503552]
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-]
-GROUP.SPLIT_GROUP: conn_idx=[1]
-GROUP.SPLIT_GROUP: conn_labels=['C']
-GROUP.SPLIT_GROUP: conn_coord=[[-2.7651809, 6.6251757, 7.5020291]]
-GROUP.SPLIT_GROUP: conn_radii=[0.73]
-blocklist=[[0]]
-GROUP.SPLIT_GROUP: block=[0]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 9
-ADD_ATOM: site= 2
-ADD_ATOM: target ligand atom  C
-ADD_ATOM: evaluating apos=array([-2.7651809,  6.6251757,  7.5020291]) and tgt.coord=[-3.1627853000000004, 6.4949012, 5.503552]
-ADD_ATOM: Chosen Metal index None. H is added at site 2
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 9
-ADD_ATOM: site= 2
-ADD_ATOM: target ligand atom  C
-ADD_ATOM: evaluating apos=array([-2.7651809,  6.6251757,  7.5020291]) and tgt.coord=[-3.1627853000000004, 6.4949012, 5.503552]
-ADD_ATOM: Chosen Metal index None. H is added at site 2
-symbols=['Hg', 'C', 'Cl']
-positions=[[-3.1627853000000004, 6.4949012, 5.503552], [-2.7651809, 6.6251757, 7.5020291], [-3.6481031, 6.3843261, 3.2600042]]
-2
-[[1, 2], [1, 3]]
-[1.312, 1.278]
-1.295
-group.haptic_type=['h5-Cp']
-[[-3.028007, 7.7619381, 8.3134996], [-2.7651809, 6.6251757, 7.5020291], [-2.1733829, 5.6749186, 8.3189312], [-2.0313814, 6.1721819, 9.660519], [-2.5627616, 7.4609076, 9.6279299]]
-[-2.5121428  6.7390244  8.6845818]
-group.haptic_type=['h5-Cp']
-[[-5.0807517, 5.0475424, 10.4980609], [-5.66988, 6.2701729, 10.2873176], [-6.088064, 6.3514951, 8.8751198], [-5.7244276, 5.1338652, 8.3037229], [-5.1291871, 4.3765899, 9.2944339]]
-[-5.5384621  5.4359331  9.451731 ]
-symbols=['Fe', "['h5-Cp']", "['h5-Cp']"]
-positions=[[-4.028408600000001, 6.1096545, 9.0776072], [-2.5121428, 6.7390244, 8.6845818], [-5.5384621, 5.4359331, 9.451731]]
-2
-[[1, 2], [1, 3]]
-[0.958, 0.965]
-0.962
-reordered_newmolec=------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 22
- Formula                      = H9-C10-Cl-Fe-Hg
- Has Adjacency Matrix         = YES
- Number of Ligands            = 3
- Number of Metals             = 2
----------------------------------------------------
-
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 22
- Formula                      = H9-C10-Cl-Fe-Hg
- Has Adjacency Matrix         = YES
- Number of Ligands            = 3
- Number of Metals             = 2
----------------------------------------------------
-
-------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 22
- Formula                      = H9-C10-Cl-Fe-Hg
- Has Adjacency Matrix         = YES
- Number of Ligands            = 3
- Number of Metals             = 2
----------------------------------------------------
-
-['Hg', 'Fe', 'Cl', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H']
-['Hg', 'Fe', 'Cl', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H']
-mol1.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-mol2.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-kdx ldx elem1 - elem2 : reordered - reference
-goodlist=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 22
- Formula                      = H9-C10-Cl-Fe-Hg
- Has Adjacency Matrix         = YES
- Number of Ligands            = 3
- Number of Metals             = 2
----------------------------------------------------
-]
-avglist=[]
-badlist=[]
-FINISHED succesfully
-finalmols=[------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 22
- Formula                      = H9-C10-Cl-Fe-Hg
- Has Adjacency Matrix         = YES
- Number of Ligands            = 3
- Number of Metals             = 2
----------------------------------------------------
-, ------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 22
- Formula                      = H9-C10-Cl-Fe-Hg
- Has Adjacency Matrix         = YES
- Number of Ligands            = 3
- Number of Metals             = 2
----------------------------------------------------
-]
-remfrag=[]
-FRAG_RECONSTRUCT. No remaining Molecules after Hydrogen reconstruction
-MOLECULE.SPLIT COMPLEX: labels=['Hg', 'Cl', 'Cl', 'Cl', 'Hg', 'Cl', 'Cl', 'Cl']
-MOLECULE.SPLIT COMPLEX: metal_idx=[0, 4]
-MOLECULE.SPLIT COMPLEX: rest_idx=[1, 2, 3, 5, 6, 7]
-SPLIT COMPLEX: rest labels: ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl']
-SPLIT COMPLEX: rest coord: [[4.8684929, -0.5616564000000004, 5.7432997], [3.2896384000000003, -1.1564794000000003, 1.8108721], [2.7576338000000002, -3.8316994000000006, 5.1099833], [1.3562608, -0.0638992, 5.1197601], [2.9351153, 0.5309238, 9.0521877], [3.4671199, 3.2061439, 5.7530764]]
-SPLIT COMPLEX: rest indices: [1, 2, 3, 5, 6, 7]
-SPLIT COMPLEX: rest radii: [1.02, 1.02, 1.02, 1.02, 1.02, 1.02]
-SPLIT COMPLEX: splitting species with 6 atoms in block
-labels=['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl'] 6
-indices=None
-SPLIT COMPLEX: received 6 blocks
-PREPARING BLOCK: [5]
-CREATING LIGAND: Cl
-PREPARING BLOCK: [4]
-CREATING LIGAND: Cl
-PREPARING BLOCK: [3]
-CREATING LIGAND: Cl
-PREPARING BLOCK: [2]
-CREATING LIGAND: Cl
-PREPARING BLOCK: [1]
-CREATING LIGAND: Cl
-PREPARING BLOCK: [0]
-CREATING LIGAND: Cl
-MOLECULE.SPLIT COMPLEX: labels=['Hg', 'Fe', 'Cl', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H']
-MOLECULE.SPLIT COMPLEX: metal_idx=[0, 1]
-MOLECULE.SPLIT COMPLEX: rest_idx=[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
-SPLIT COMPLEX: rest labels: ['Cl', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H']
-SPLIT COMPLEX: rest coord: [[6.985123, 2.3016164, 7.6030555], [8.4662071, 4.3093526, 1.5686258], [8.1312516, 5.1688089, 1.6978962], [8.4177716, 3.6384001, 0.3649988], [8.0561789, 3.9460315, -0.4334360000000004], [9.0069, 2.4157695, 0.5757422], [9.1306494, 1.7496592, -0.06517830000000124], [9.425084, 2.3344473, 1.9879399], [9.843130200000001, 1.6213751, 2.4050814], [9.061447600000001, 3.5520773, 2.5593369], [9.1963008, 3.805643, 3.4435899], [6.1022008, 2.0607668, 3.3610307], [5.5104028, 3.0110239, 2.5441286], [5.2421926, 3.8561355, 2.8254818], [5.3684013, 2.5137605, 1.2025407], [5.001188, 2.9553237, 0.4714568], [5.8997816, 1.2250349, 1.2351299], [5.9443431, 0.6468013, 0.5073049], [6.3650269, 0.9240044, 2.5495601], [6.7663014, 0.1315989, 2.8243955]]
-SPLIT COMPLEX: rest indices: [2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
-SPLIT COMPLEX: rest radii: [1.02, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.73, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31]
-SPLIT COMPLEX: splitting species with 20 atoms in block
-labels=['Cl', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H'] 20
-indices=None
-SPLIT COMPLEX: received 3 blocks
-PREPARING BLOCK: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
-CREATING LIGAND: H5-C5
-PREPARING BLOCK: [11, 12, 13, 14, 15, 16, 17, 18, 19]
-CREATING LIGAND: H4-C5
-PREPARING BLOCK: [0]
-CREATING LIGAND: Cl
-MOLECULE.SPLIT COMPLEX: labels=['Hg', 'Fe', 'Cl', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H']
-MOLECULE.SPLIT COMPLEX: metal_idx=[0, 1]
-MOLECULE.SPLIT COMPLEX: rest_idx=[2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
-SPLIT COMPLEX: rest labels: ['Cl', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H']
-SPLIT COMPLEX: rest coord: [[-3.6481031, 6.3843261, 3.2600042], [-3.028007, 7.7619381, 8.3134996], [-3.4292814, 8.5543436, 8.0386642], [-2.7651809, 6.6251757, 7.5020291], [-4.7191589, 4.7399109, 11.2964958], [-2.1733829, 5.6749186, 8.3189312], [-1.9051726, 4.8298069, 8.0375779], [-2.0313814, 6.1721819, 9.660519], [-1.6641681, 5.7306187, 10.391603], [-2.5627616, 7.4609076, 9.6279299], [-2.6073232, 8.0391411, 10.3557549], [-5.0807517, 5.0475424, 10.4980609], [-5.66988, 6.2701729, 10.2873176], [-5.7936295, 6.9362832, 10.928238100000002], [-6.088064, 6.3514951, 8.8751198], [-6.5061102, 7.0645673, 8.4579783], [-5.7244276, 5.1338652, 8.3037229], [-5.8592809, 4.8802994, 7.4194698], [-5.1291871, 4.3765899, 9.2944339], [-4.7942317, 3.5171335, 9.1651635]]
-SPLIT COMPLEX: rest indices: [2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21]
-SPLIT COMPLEX: rest radii: [1.02, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.73, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31, 0.73, 0.31]
-SPLIT COMPLEX: splitting species with 20 atoms in block
-labels=['Cl', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H'] 20
-indices=None
-SPLIT COMPLEX: received 3 blocks
-PREPARING BLOCK: [1, 2, 3, 5, 6, 7, 8, 9, 10]
-CREATING LIGAND: H4-C5
-PREPARING BLOCK: [4, 11, 12, 13, 14, 15, 16, 17, 18, 19]
-CREATING LIGAND: H5-C5
-PREPARING BLOCK: [0]
-CREATING LIGAND: Cl
-
-Cell Reconstruction Finished Normally. Total execution time: 0.22 seconds
-Molecule 0 formula=Cl6-Hg2
-New ligand found with: formula Cl added in position 0
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-['Cl']
-['Cl']
-mol1.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-mol2.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-kdx ldx elem1 - elem2 : reordered - reference
-ligand 1 is the same with 0 in typelist
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-['Cl']
-['Cl']
-mol1.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-mol2.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-kdx ldx elem1 - elem2 : reordered - reference
-ligand 2 is the same with 0 in typelist
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-['Cl']
-['Cl']
-mol1.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-mol2.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-kdx ldx elem1 - elem2 : reordered - reference
-ligand 3 is the same with 0 in typelist
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-['Cl']
-['Cl']
-mol1.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-mol2.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-kdx ldx elem1 - elem2 : reordered - reference
-ligand 4 is the same with 0 in typelist
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-['Cl']
-['Cl']
-mol1.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-mol2.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-kdx ldx elem1 - elem2 : reordered - reference
-ligand 5 is the same with 0 in typelist
-New Metal Center found with: labels Hg and added in position 1
-COMPARE_METALS. Comparing:
-Hg
-Hg
-Metal 1 is the same with 0 in typelist
-Molecule 1 formula=H9-C10-Cl-Fe-Hg
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 10
- Formula                      = H5-C5
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-['C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H']
-['Cl']
-COMPARE_SPECIES. FALSE, different natoms:
-New ligand found with: formula H5-C5 added in position 2
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 9
- Formula                      = H4-C5
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-['C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H']
-['Cl']
-COMPARE_SPECIES. FALSE, different natoms:
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 9
- Formula                      = H4-C5
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 10
- Formula                      = H5-C5
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-['C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H']
-['C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H']
-COMPARE_SPECIES. FALSE, different natoms:
-New ligand found with: formula H4-C5 added in position 3
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-['Cl']
-['Cl']
-mol1.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-mol2.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-kdx ldx elem1 - elem2 : reordered - reference
-ligand 2 is the same with 0 in typelist
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 10
- Formula                      = H5-C5
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-['Cl']
-['C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H']
-COMPARE_SPECIES. FALSE, different natoms:
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 9
- Formula                      = H4-C5
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-['Cl']
-['C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H']
-COMPARE_SPECIES. FALSE, different natoms:
-COMPARE_METALS. Comparing:
-Hg
-Hg
-COMPARE_METALS. Different coordination sphere
-C-Cl
-Cl4
-New Metal Center found with: labels Hg and added in position 4
-COMPARE_METALS. Comparing:
-Fe
-Hg
-COMPARE_METALS. Different label
-COMPARE_METALS. Comparing:
-Fe
-Hg
-COMPARE_METALS. Different label
-New Metal Center found with: labels Fe and added in position 5
-Molecule 2 formula=H9-C10-Cl-Fe-Hg
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 9
- Formula                      = H4-C5
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-['C', 'H', 'C', 'C', 'H', 'C', 'H', 'C', 'H']
-['Cl']
-COMPARE_SPECIES. FALSE, different natoms:
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 9
- Formula                      = H4-C5
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 10
- Formula                      = H5-C5
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-['C', 'H', 'C', 'C', 'H', 'C', 'H', 'C', 'H']
-['C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H']
-COMPARE_SPECIES. FALSE, different natoms:
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 9
- Formula                      = H4-C5
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 9
- Formula                      = H4-C5
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-['C', 'H', 'C', 'C', 'H', 'C', 'H', 'C', 'H']
-['C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H']
-mol1.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-mol2.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-kdx ldx elem1 - elem2 : reordered - reference
-ligand 0 is the same with 2 in typelist
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 10
- Formula                      = H5-C5
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-['H', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H']
-['Cl']
-COMPARE_SPECIES. FALSE, different natoms:
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 10
- Formula                      = H5-C5
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 10
- Formula                      = H5-C5
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-['H', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H']
-['C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H']
-mol1.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-mol2.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-kdx ldx elem1 - elem2 : reordered - reference
-ligand 1 is the same with 1 in typelist
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 10
- Formula                      = H5-C5
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 9
- Formula                      = H4-C5
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-['H', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H']
-['C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H']
-COMPARE_SPECIES. FALSE, different natoms:
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-['Cl']
-['Cl']
-mol1.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-mol2.adj_types=array([[0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       ...,
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0],
-       [0, 0, 0, ..., 0, 0, 0]])
-kdx ldx elem1 - elem2 : reordered - reference
-ligand 2 is the same with 0 in typelist
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 10
- Formula                      = H5-C5
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-['Cl']
-['C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H']
-COMPARE_SPECIES. FALSE, different natoms:
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 9
- Formula                      = H4-C5
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-['Cl']
-['C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H']
-COMPARE_SPECIES. FALSE, different natoms:
-COMPARE_METALS. Comparing:
-Hg
-Hg
-COMPARE_METALS. Different coordination sphere
-C-Cl
-Cl4
-COMPARE_METALS. Comparing:
-Hg
-Hg
-Metal 0 is the same with 1 in typelist
-COMPARE_METALS. Comparing:
-Hg
-Fe
-COMPARE_METALS. Different label
-COMPARE_METALS. Comparing:
-Fe
-Hg
-COMPARE_METALS. Different label
-COMPARE_METALS. Comparing:
-Fe
-Hg
-COMPARE_METALS. Different label
-COMPARE_METALS. Comparing:
-Fe
-Fe
-Metal 1 is the same with 2 in typelist
-6 Species (Metal or Ligand or Molecules) to Characterize
-LIGAND.SPLIT_LIGAND: self.indices=[0]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[3.4671199, 3.2061439, 5.7530764]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  Cl
-ADD_ATOM: evaluating apos=array([3.4671199, 3.2061439, 5.7530764]) and tgt.coord=[2.8686395, 1.120505, 6.7807219]
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-]
-        GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label Cl
-protonation_states=[------------- Cell2mol Protonation ----------------
- Status                          = True
- Labels                          = ['Cl']
- Type                            = Local
- Atoms added in positions        = [0]
- Atoms blocked (no atoms added)  = [1]
+remfrag=[]
+FRAG_RECONSTRUCT. No remaining Molecules after Hydrogen reconstruction
+
+Cell Reconstruction Finished Normally. Total execution time: 0.20 seconds
+Getting unique species in cell
+Molecule 0 formula=Cl6-Hg2
+New ligand found with: formula Cl added in position 0
+ligand 1 is the same with 0 in typelist
+ligand 2 is the same with 0 in typelist
+ligand 3 is the same with 0 in typelist
+ligand 4 is the same with 0 in typelist
+ligand 5 is the same with 0 in typelist
+New Metal Center found with: labels Hg and added in position 1
+Metal 1 is the same with 0 in typelist
+Molecule 1 formula=H9-C10-Cl-Fe-Hg
+New ligand found with: formula H5-C5 added in position 2
+New ligand found with: formula H4-C5 added in position 3
+ligand 2 is the same with 0 in typelist
+New Metal Center found with: labels Hg and added in position 4
+New Metal Center found with: labels Fe and added in position 5
+Molecule 2 formula=H9-C10-Cl-Fe-Hg
+ligand 0 is the same with 2 in typelist
+ligand 1 is the same with 1 in typelist
+ligand 2 is the same with 0 in typelist
+Metal 0 is the same with 1 in typelist
+Metal 1 is the same with 2 in typelist
+6 Species (Metal or Ligand or Molecules) to Characterize
+        GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label Cl
+        GET_PROTONATION_STATES:protonation_states=[------------- Cell2mol Protonation ----------------
+ Status                          = True
+ Labels                          = ['Cl']
+ Type                            = Local
+ Atoms added in positions        = [0]
+ Atoms blocked (no atoms added)  = [1]
 ---------------------------------------------------
 ]
     POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[Cl-]'
     POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
     POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
     POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
     POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
     POSCHARGE: charge 0 with smiles [Cl-]
     NEW SELECT FUNCTION: uncorr_total: [-1, -1, -1, -1, -1]
     NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1]
@@ -3021,226 +922,10 @@ smiles='[Cl-]'
     NEW SELECT FUNCTION: doing tgt_charge=-1
     NEW SELECT FUNCTION: charge_state added
     NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist
-LIGAND.SPLIT_LIGAND: self.indices=[0]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[2.9351153, 0.5309238, 9.0521877]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  Cl
-ADD_ATOM: evaluating apos=array([2.9351153, 0.5309238, 9.0521877]) and tgt.coord=[2.8686395, 1.120505, 6.7807219]
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-]
-LIGAND.SPLIT_LIGAND: self.indices=[0]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[1.3562608, -0.0638992, 5.1197601]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  Cl
-ADD_ATOM: evaluating apos=array([ 1.3562608, -0.0638992,  5.1197601]) and tgt.coord=[2.8686395, 1.120505, 6.7807219]
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  Cl
-ADD_ATOM: evaluating apos=array([ 1.3562608, -0.0638992,  5.1197601]) and tgt.coord=[2.8686395, 1.120505, 6.7807219]
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 2
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 2
----------------------------------------------------
-]
-LIGAND.SPLIT_LIGAND: self.indices=[0]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[2.7576338000000002, -3.8316994000000006, 5.1099833]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  Cl
-ADD_ATOM: evaluating apos=array([ 2.7576338, -3.8316994,  5.1099833]) and tgt.coord=[3.3561142, -1.7460605999999999, 4.0823379]
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-]
-LIGAND.SPLIT_LIGAND: self.indices=[0]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[3.2896384000000003, -1.1564794000000003, 1.8108721]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  Cl
-ADD_ATOM: evaluating apos=array([ 3.2896384, -1.1564794,  1.8108721]) and tgt.coord=[3.3561142, -1.7460605999999999, 4.0823379]
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-]
-LIGAND.SPLIT_LIGAND: self.indices=[0]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[4.8684929, -0.5616564000000004, 5.7432997]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  Cl
-ADD_ATOM: evaluating apos=array([ 4.8684929, -0.5616564,  5.7432997]) and tgt.coord=[3.3561142, -1.7460605999999999, 4.0823379]
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  Cl
-ADD_ATOM: evaluating apos=array([ 4.8684929, -0.5616564,  5.7432997]) and tgt.coord=[3.3561142, -1.7460605999999999, 4.0823379]
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 2
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 2
----------------------------------------------------
-]
-LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
-LIGAND.SPLIT_LIGAND: conn_idx=[0, 2, 4, 6, 8]
-LIGAND.SPLIT_LIGAND: conn_labels=['C', 'C', 'C', 'C', 'C']
-LIGAND.SPLIT_LIGAND: conn_coord=[[8.4662071, 4.3093526, 1.5686258], [8.4177716, 3.6384001, 0.3649988], [9.0069, 2.4157695, 0.5757422], [9.425084, 2.3344473, 1.9879399], [9.061447600000001, 3.5520773, 2.5593369]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.73, 0.73, 0.73, 0.73, 0.73]
-blocklist=[[0, 1, 2, 3, 4]]
-LIGAND.SPLIT_LIGAND: block=[0, 1, 2, 3, 4]
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 5
- Formula                      = C5
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 5
- Formula                      = C5
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-]
         GET_PROTONATION_STATES: addressing group with hapticity: ['h5-Cp']
         GET_PROTONATION_STATES: and parent indices: [0, 2, 4, 6, 8]
         GET_PROTONATION_STATES: Added H to atom 0 with: a.mconnec=1 and label=C
-protonation_states=[------------- Cell2mol Protonation ----------------
+        GET_PROTONATION_STATES:protonation_states=[------------- Cell2mol Protonation ----------------
  Status                          = True
  Labels                          = ['C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'H']
  Type                            = Local
@@ -3249,15 +934,10 @@ protonation_states=[------------- Cell2mol Protonation ----------------
 ---------------------------------------------------
 ]
     POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[H]C1=C([H])C([H])([H])C([H])=C1[H]'
     POSCHARGE: charge 0 with smiles [H]C1=C([H])C([H])([H])C([H])=C1[H]
-smiles='[H][C+]1[C-]([H])[C-]([H])C([H])([H])[C-]1[H]'
     POSCHARGE: charge 0 with smiles [H][C+]1[C-]([H])[C-]([H])C([H])([H])[C-]1[H]
-smiles='[H][C+]1[C-]([H])[C+]([H])C([H])([H])[C-]1[H]'
     POSCHARGE: charge 0 with smiles [H][C+]1[C-]([H])[C+]([H])C([H])([H])[C-]1[H]
-smiles='[H][C+]1[C-]([H])[C-]([H])[C-]([H])C1([H])[H]'
     POSCHARGE: charge 0 with smiles [H][C+]1[C-]([H])[C-]([H])[C-]([H])C1([H])[H]
-smiles='[H][C+]1[C+]([H])C([H])([H])[C+]([H])[C-]1[H]'
     POSCHARGE: charge 0 with smiles [H][C+]1[C+]([H])C([H])([H])[C+]([H])[C-]1[H]
     NEW SELECT FUNCTION: uncorr_total: [0, -2, 0, -2, 2]
     NEW SELECT FUNCTION: uncorr_abs_total: [0, 2, 0, 2, 2]
@@ -3273,39 +953,10 @@ smiles='[H][C+]1[C+]([H])C([H])([H])[C+]([H])[C-]1[H]'
     NEW SELECT FUNCTION: doing tgt_charge=-1
     NEW SELECT FUNCTION: charge_state added
     NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist
-LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2, 3, 4, 5, 6, 7, 8]
-LIGAND.SPLIT_LIGAND: conn_idx=[0, 1, 3, 5, 7]
-LIGAND.SPLIT_LIGAND: conn_labels=['C', 'C', 'C', 'C', 'C']
-LIGAND.SPLIT_LIGAND: conn_coord=[[6.1022008, 2.0607668, 3.3610307], [5.5104028, 3.0110239, 2.5441286], [5.3684013, 2.5137605, 1.2025407], [5.8997816, 1.2250349, 1.2351299], [6.3650269, 0.9240044, 2.5495601]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.73, 0.73, 0.73, 0.73, 0.73]
-blocklist=[[0, 1, 2, 3, 4]]
-LIGAND.SPLIT_LIGAND: block=[0, 1, 2, 3, 4]
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 5
- Formula                      = C5
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 2
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 5
- Formula                      = C5
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 2
----------------------------------------------------
-]
         GET_PROTONATION_STATES: addressing group with hapticity: ['h5-Cp']
         GET_PROTONATION_STATES: and parent indices: [0, 1, 3, 5, 7]
         GET_PROTONATION_STATES: Added H to atom 1 with: a.mconnec=1 and label=C
-protonation_states=[------------- Cell2mol Protonation ----------------
+        GET_PROTONATION_STATES:protonation_states=[------------- Cell2mol Protonation ----------------
  Status                          = True
  Labels                          = ['C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'H']
  Type                            = Local
@@ -3314,15 +965,10 @@ protonation_states=[------------- Cell2mol Protonation ----------------
 ---------------------------------------------------
 ]
     POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[H][C+]1CC([H])([H])[C+]([H])[C-]1[H]'
     POSCHARGE: charge 0 with smiles [H][C+]1CC([H])([H])[C+]([H])[C-]1[H]
-smiles='[H]C1=[C-]C([H])([H])C([H])=C1[H]'
     POSCHARGE: charge 0 with smiles [H]C1=[C-]C([H])([H])C([H])=C1[H]
-smiles='[H][C+]1[C+]([H])C([H])([H])C[C-]1[H]'
     POSCHARGE: charge 0 with smiles [H][C+]1[C+]([H])C([H])([H])C[C-]1[H]
-smiles='[H][C+]1CC([H])([H])[C-]([H])[C-]1[H]'
     POSCHARGE: charge 0 with smiles [H][C+]1CC([H])([H])[C-]([H])[C-]1[H]
-smiles='[H][C+]1CC([H])([H])[C+]([H])[C+]1[H]'
     POSCHARGE: charge 0 with smiles [H][C+]1CC([H])([H])[C+]([H])[C+]1[H]
     NEW SELECT FUNCTION: uncorr_total: [1, -1, 1, -1, 3]
     NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 3]
@@ -3338,60 +984,25 @@ smiles='[H][C+]1CC([H])([H])[C+]([H])[C+]1[H]'
     NEW SELECT FUNCTION: doing tgt_charge=-2
     NEW SELECT FUNCTION: charge_state added
     NEW SELECT FUNCTION: Case 1, only one entry for -2 in tmplist
-LIGAND.SPLIT_LIGAND: self.indices=[0]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[6.985123, 2.3016164, 7.6030555]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  Cl
-ADD_ATOM: evaluating apos=array([6.985123 , 2.3016164, 7.6030555]) and tgt.coord=[6.4998052, 2.1910413, 5.3595078]
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-]
 BALANCE: iterlist [[-1], [2], [-1], [-2], [2], [2, 3, 0]]
 BALANCE: unique_indices [0, 0, 0, 0, 0, 0, 1, 1, 2, 3, 0, 4, 5, 3, 2, 0, 4, 5]
 BALANCE: tmpdistr [(-1, 2, -1, -2, 2, 2), (-1, 2, -1, -2, 2, 3), (-1, 2, -1, -2, 2, 0)]
 BALANCE: alldistr added: [-1, -1, -1, -1, -1, -1, 2, 2, -1, -2, -1, 2, 2, -2, -1, -1, 2, 2]
-d=[-1, -1, -1, -1, -1, -1, 2, 2, -1, -2, -1, 2, 2, -2, -1, -1, 2, 2]
+BALANCE: distribution=[-1, -1, -1, -1, -1, -1, 2, 2, -1, -2, -1, 2, 2, -2, -1, -1, 2, 2]
 BALANCE: alldistr added: [-1, -1, -1, -1, -1, -1, 2, 2, -1, -2, -1, 2, 3, -2, -1, -1, 2, 3]
-d=[-1, -1, -1, -1, -1, -1, 2, 2, -1, -2, -1, 2, 2, -2, -1, -1, 2, 2]
-d=[-1, -1, -1, -1, -1, -1, 2, 2, -1, -2, -1, 2, 3, -2, -1, -1, 2, 3]
+BALANCE: distribution=[-1, -1, -1, -1, -1, -1, 2, 2, -1, -2, -1, 2, 2, -2, -1, -1, 2, 2]
+BALANCE: distribution=[-1, -1, -1, -1, -1, -1, 2, 2, -1, -2, -1, 2, 3, -2, -1, -1, 2, 3]
 BALANCE: alldistr added: [-1, -1, -1, -1, -1, -1, 2, 2, -1, -2, -1, 2, 0, -2, -1, -1, 2, 0]
-d=[-1, -1, -1, -1, -1, -1, 2, 2, -1, -2, -1, 2, 2, -2, -1, -1, 2, 2]
-d=[-1, -1, -1, -1, -1, -1, 2, 2, -1, -2, -1, 2, 3, -2, -1, -1, 2, 3]
-d=[-1, -1, -1, -1, -1, -1, 2, 2, -1, -2, -1, 2, 0, -2, -1, -1, 2, 0]
+BALANCE: distribution=[-1, -1, -1, -1, -1, -1, 2, 2, -1, -2, -1, 2, 2, -2, -1, -1, 2, 2]
+BALANCE: distribution=[-1, -1, -1, -1, -1, -1, 2, 2, -1, -2, -1, 2, 3, -2, -1, -1, 2, 3]
+BALANCE: distribution=[-1, -1, -1, -1, -1, -1, 2, 2, -1, -2, -1, 2, 0, -2, -1, -1, 2, 0]
 
 FINAL Charge Distribution: [[-1, -1, -1, -1, -1, -1, 2, 2, -1, -2, -1, 2, 3, -2, -1, -1, 2, 3]]
 
 #########################################
 Assigning Charges and Preparing Molecules
 #########################################
-------------- Cell2mol LIGAND Object --------------
+SET_TARGET_CHARGE: ------------- Cell2mol LIGAND Object --------------
  Version                      = 0.1
  Type                         = specie
  Sub-Type                     = ligand
@@ -3402,10 +1013,10 @@ Assigning Charges and Preparing Molecules
  Number of Groups             = 1
 ---------------------------------------------------
  [0, 1, 2, 3, 4, 5, 10, 15] -1
-Target charge -1 of Cl exists in [-1].
-Cl
+SET_TARGET_CHARGE: Target charge -1 of Cl exists in [-1].
+SET_TARGET_CHARGE: Cl
         GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label Cl
-protonation_states=[------------- Cell2mol Protonation ----------------
+        GET_PROTONATION_STATES:protonation_states=[------------- Cell2mol Protonation ----------------
  Status                          = True
  Labels                          = ['Cl']
  Type                            = Local
@@ -3414,15 +1025,10 @@ protonation_states=[------------- Cell2mol Protonation ----------------
 ---------------------------------------------------
 ]
     POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[Cl-]'
     POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
     POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
     POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
     POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
     POSCHARGE: charge 0 with smiles [Cl-]
     NEW SELECT FUNCTION: uncorr_total: [-1, -1, -1, -1, -1]
     NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1]
@@ -3438,8 +1044,8 @@ smiles='[Cl-]'
     NEW SELECT FUNCTION: doing tgt_charge=-1
     NEW SELECT FUNCTION: charge_state added
     NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist
-Target charge -1 of Cl exists in [-1].
-------------- Cell2mol LIGAND Object --------------
+SET_TARGET_CHARGE: Target charge -1 of Cl exists in [-1].
+SET_TARGET_CHARGE: ------------- Cell2mol LIGAND Object --------------
  Version                      = 0.1
  Type                         = specie
  Sub-Type                     = ligand
@@ -3452,10 +1058,10 @@ Target charge -1 of Cl exists in [-1].
  Number of Groups             = 1
 ---------------------------------------------------
  [0, 1, 2, 3, 4, 5, 10, 15] -1
-Target charge -1 of Cl exists in [-1].
-Cl
+SET_TARGET_CHARGE: Target charge -1 of Cl exists in [-1].
+SET_TARGET_CHARGE: Cl
         GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label Cl
-protonation_states=[------------- Cell2mol Protonation ----------------
+        GET_PROTONATION_STATES:protonation_states=[------------- Cell2mol Protonation ----------------
  Status                          = True
  Labels                          = ['Cl']
  Type                            = Local
@@ -3464,15 +1070,10 @@ protonation_states=[------------- Cell2mol Protonation ----------------
 ---------------------------------------------------
 ]
     POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[Cl-]'
     POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
     POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
     POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
     POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
     POSCHARGE: charge 0 with smiles [Cl-]
     NEW SELECT FUNCTION: uncorr_total: [-1, -1, -1, -1, -1]
     NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1]
@@ -3488,8 +1089,8 @@ smiles='[Cl-]'
     NEW SELECT FUNCTION: doing tgt_charge=-1
     NEW SELECT FUNCTION: charge_state added
     NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist
-Target charge -1 of Cl exists in [-1].
-------------- Cell2mol LIGAND Object --------------
+SET_TARGET_CHARGE: Target charge -1 of Cl exists in [-1].
+SET_TARGET_CHARGE: ------------- Cell2mol LIGAND Object --------------
  Version                      = 0.1
  Type                         = specie
  Sub-Type                     = ligand
@@ -3502,10 +1103,10 @@ Target charge -1 of Cl exists in [-1].
  Number of Groups             = 1
 ---------------------------------------------------
  [0, 1, 2, 3, 4, 5, 10, 15] -1
-Target charge -1 of Cl exists in [-1].
-Cl
+SET_TARGET_CHARGE: Target charge -1 of Cl exists in [-1].
+SET_TARGET_CHARGE: Cl
         GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label Cl
-protonation_states=[------------- Cell2mol Protonation ----------------
+        GET_PROTONATION_STATES:protonation_states=[------------- Cell2mol Protonation ----------------
  Status                          = True
  Labels                          = ['Cl']
  Type                            = Local
@@ -3514,15 +1115,10 @@ protonation_states=[------------- Cell2mol Protonation ----------------
 ---------------------------------------------------
 ]
     POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[Cl-]'
     POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
     POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
     POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
     POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
     POSCHARGE: charge 0 with smiles [Cl-]
     NEW SELECT FUNCTION: uncorr_total: [-1, -1, -1, -1, -1]
     NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1]
@@ -3538,8 +1134,8 @@ smiles='[Cl-]'
     NEW SELECT FUNCTION: doing tgt_charge=-1
     NEW SELECT FUNCTION: charge_state added
     NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist
-Target charge -1 of Cl exists in [-1].
-------------- Cell2mol LIGAND Object --------------
+SET_TARGET_CHARGE: Target charge -1 of Cl exists in [-1].
+SET_TARGET_CHARGE: ------------- Cell2mol LIGAND Object --------------
  Version                      = 0.1
  Type                         = specie
  Sub-Type                     = ligand
@@ -3552,10 +1148,10 @@ Target charge -1 of Cl exists in [-1].
  Number of Groups             = 1
 ---------------------------------------------------
  [0, 1, 2, 3, 4, 5, 10, 15] -1
-Target charge -1 of Cl exists in [-1].
-Cl
+SET_TARGET_CHARGE: Target charge -1 of Cl exists in [-1].
+SET_TARGET_CHARGE: Cl
         GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label Cl
-protonation_states=[------------- Cell2mol Protonation ----------------
+        GET_PROTONATION_STATES:protonation_states=[------------- Cell2mol Protonation ----------------
  Status                          = True
  Labels                          = ['Cl']
  Type                            = Local
@@ -3564,15 +1160,10 @@ protonation_states=[------------- Cell2mol Protonation ----------------
 ---------------------------------------------------
 ]
     POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[Cl-]'
     POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
     POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
     POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
     POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
     POSCHARGE: charge 0 with smiles [Cl-]
     NEW SELECT FUNCTION: uncorr_total: [-1, -1, -1, -1, -1]
     NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1]
@@ -3588,8 +1179,8 @@ smiles='[Cl-]'
     NEW SELECT FUNCTION: doing tgt_charge=-1
     NEW SELECT FUNCTION: charge_state added
     NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist
-Target charge -1 of Cl exists in [-1].
-------------- Cell2mol LIGAND Object --------------
+SET_TARGET_CHARGE: Target charge -1 of Cl exists in [-1].
+SET_TARGET_CHARGE: ------------- Cell2mol LIGAND Object --------------
  Version                      = 0.1
  Type                         = specie
  Sub-Type                     = ligand
@@ -3602,10 +1193,10 @@ Target charge -1 of Cl exists in [-1].
  Number of Groups             = 1
 ---------------------------------------------------
  [0, 1, 2, 3, 4, 5, 10, 15] -1
-Target charge -1 of Cl exists in [-1].
-Cl
+SET_TARGET_CHARGE: Target charge -1 of Cl exists in [-1].
+SET_TARGET_CHARGE: Cl
         GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label Cl
-protonation_states=[------------- Cell2mol Protonation ----------------
+        GET_PROTONATION_STATES:protonation_states=[------------- Cell2mol Protonation ----------------
  Status                          = True
  Labels                          = ['Cl']
  Type                            = Local
@@ -3614,15 +1205,10 @@ protonation_states=[------------- Cell2mol Protonation ----------------
 ---------------------------------------------------
 ]
     POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[Cl-]'
     POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
     POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
     POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
     POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
     POSCHARGE: charge 0 with smiles [Cl-]
     NEW SELECT FUNCTION: uncorr_total: [-1, -1, -1, -1, -1]
     NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1]
@@ -3638,8 +1224,8 @@ smiles='[Cl-]'
     NEW SELECT FUNCTION: doing tgt_charge=-1
     NEW SELECT FUNCTION: charge_state added
     NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist
-Target charge -1 of Cl exists in [-1].
-------------- Cell2mol LIGAND Object --------------
+SET_TARGET_CHARGE: Target charge -1 of Cl exists in [-1].
+SET_TARGET_CHARGE: ------------- Cell2mol LIGAND Object --------------
  Version                      = 0.1
  Type                         = specie
  Sub-Type                     = ligand
@@ -3652,10 +1238,10 @@ Target charge -1 of Cl exists in [-1].
  Number of Groups             = 1
 ---------------------------------------------------
  [0, 1, 2, 3, 4, 5, 10, 15] -1
-Target charge -1 of Cl exists in [-1].
-Cl
+SET_TARGET_CHARGE: Target charge -1 of Cl exists in [-1].
+SET_TARGET_CHARGE: Cl
         GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label Cl
-protonation_states=[------------- Cell2mol Protonation ----------------
+        GET_PROTONATION_STATES:protonation_states=[------------- Cell2mol Protonation ----------------
  Status                          = True
  Labels                          = ['Cl']
  Type                            = Local
@@ -3664,15 +1250,10 @@ protonation_states=[------------- Cell2mol Protonation ----------------
 ---------------------------------------------------
 ]
     POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[Cl-]'
     POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
     POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
     POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
     POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
     POSCHARGE: charge 0 with smiles [Cl-]
     NEW SELECT FUNCTION: uncorr_total: [-1, -1, -1, -1, -1]
     NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1]
@@ -3688,8 +1269,8 @@ smiles='[Cl-]'
     NEW SELECT FUNCTION: doing tgt_charge=-1
     NEW SELECT FUNCTION: charge_state added
     NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist
-Target charge -1 of Cl exists in [-1].
-------------- Cell2mol METAL Object --------------
+SET_TARGET_CHARGE: Target charge -1 of Cl exists in [-1].
+SET_TARGET_CHARGE: ------------- Cell2mol METAL Object --------------
  Version                      = 0.1
  Type                         = atom
  Sub-Type                     = metal
@@ -3702,10 +1283,10 @@ Target charge -1 of Cl exists in [-1].
  Possible Charges             = [2]
 ----------------------------------------------------
  [6, 7] 2
-Target charge 2 of Hg exists in [2].
-Hg
-Target charge 2 of Hg exists in [2].
-------------- Cell2mol METAL Object --------------
+SET_TARGET_CHARGE: Target charge 2 of Hg exists in [2].
+SET_TARGET_CHARGE: Hg
+SET_TARGET_CHARGE: Target charge 2 of Hg exists in [2].
+SET_TARGET_CHARGE: ------------- Cell2mol METAL Object --------------
  Version                      = 0.1
  Type                         = atom
  Sub-Type                     = metal
@@ -3719,10 +1300,10 @@ Target charge 2 of Hg exists in [2].
  Possible Charges             = [2]
 ----------------------------------------------------
  [6, 7] 2
-Target charge 2 of Hg exists in [2].
-Hg
-Target charge 2 of Hg exists in [2].
-------------- Cell2mol LIGAND Object --------------
+SET_TARGET_CHARGE: Target charge 2 of Hg exists in [2].
+SET_TARGET_CHARGE: Hg
+SET_TARGET_CHARGE: Target charge 2 of Hg exists in [2].
+SET_TARGET_CHARGE: ------------- Cell2mol LIGAND Object --------------
  Version                      = 0.1
  Type                         = specie
  Sub-Type                     = ligand
@@ -3733,12 +1314,12 @@ Target charge 2 of Hg exists in [2].
  Number of Groups             = 1
 ---------------------------------------------------
  [8, 14] -1
-Target charge -1 of H5-C5 exists in [-1].
-H5-C5
+SET_TARGET_CHARGE: Target charge -1 of H5-C5 exists in [-1].
+SET_TARGET_CHARGE: H5-C5
         GET_PROTONATION_STATES: addressing group with hapticity: ['h5-Cp']
         GET_PROTONATION_STATES: and parent indices: [0, 2, 4, 6, 8]
         GET_PROTONATION_STATES: Added H to atom 0 with: a.mconnec=1 and label=C
-protonation_states=[------------- Cell2mol Protonation ----------------
+        GET_PROTONATION_STATES:protonation_states=[------------- Cell2mol Protonation ----------------
  Status                          = True
  Labels                          = ['C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'H']
  Type                            = Local
@@ -3747,15 +1328,10 @@ protonation_states=[------------- Cell2mol Protonation ----------------
 ---------------------------------------------------
 ]
     POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[H]C1=C([H])C([H])([H])C([H])=C1[H]'
     POSCHARGE: charge 0 with smiles [H]C1=C([H])C([H])([H])C([H])=C1[H]
-smiles='[H][C+]1[C-]([H])[C-]([H])C([H])([H])[C-]1[H]'
     POSCHARGE: charge 0 with smiles [H][C+]1[C-]([H])[C-]([H])C([H])([H])[C-]1[H]
-smiles='[H][C+]1[C-]([H])[C+]([H])C([H])([H])[C-]1[H]'
     POSCHARGE: charge 0 with smiles [H][C+]1[C-]([H])[C+]([H])C([H])([H])[C-]1[H]
-smiles='[H][C+]1[C-]([H])[C-]([H])[C-]([H])C1([H])[H]'
     POSCHARGE: charge 0 with smiles [H][C+]1[C-]([H])[C-]([H])[C-]([H])C1([H])[H]
-smiles='[H][C+]1[C+]([H])C([H])([H])[C+]([H])[C-]1[H]'
     POSCHARGE: charge 0 with smiles [H][C+]1[C+]([H])C([H])([H])[C+]([H])[C-]1[H]
     NEW SELECT FUNCTION: uncorr_total: [0, -2, 0, -2, 2]
     NEW SELECT FUNCTION: uncorr_abs_total: [0, 2, 0, 2, 2]
@@ -3771,8 +1347,8 @@ smiles='[H][C+]1[C+]([H])C([H])([H])[C+]([H])[C-]1[H]'
     NEW SELECT FUNCTION: doing tgt_charge=-1
     NEW SELECT FUNCTION: charge_state added
     NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist
-Target charge -1 of H5-C5 exists in [-1].
-------------- Cell2mol LIGAND Object --------------
+SET_TARGET_CHARGE: Target charge -1 of H5-C5 exists in [-1].
+SET_TARGET_CHARGE: ------------- Cell2mol LIGAND Object --------------
  Version                      = 0.1
  Type                         = specie
  Sub-Type                     = ligand
@@ -3783,12 +1359,12 @@ Target charge -1 of H5-C5 exists in [-1].
  Number of Groups             = 1
 ---------------------------------------------------
  [9, 13] -2
-Target charge -2 of H4-C5 exists in [-2].
-H4-C5
+SET_TARGET_CHARGE: Target charge -2 of H4-C5 exists in [-2].
+SET_TARGET_CHARGE: H4-C5
         GET_PROTONATION_STATES: addressing group with hapticity: ['h5-Cp']
         GET_PROTONATION_STATES: and parent indices: [0, 1, 3, 5, 7]
         GET_PROTONATION_STATES: Added H to atom 1 with: a.mconnec=1 and label=C
-protonation_states=[------------- Cell2mol Protonation ----------------
+        GET_PROTONATION_STATES:protonation_states=[------------- Cell2mol Protonation ----------------
  Status                          = True
  Labels                          = ['C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'H']
  Type                            = Local
@@ -3797,15 +1373,10 @@ protonation_states=[------------- Cell2mol Protonation ----------------
 ---------------------------------------------------
 ]
     POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[H][C+]1CC([H])([H])[C+]([H])[C-]1[H]'
     POSCHARGE: charge 0 with smiles [H][C+]1CC([H])([H])[C+]([H])[C-]1[H]
-smiles='[H]C1=[C-]C([H])([H])C([H])=C1[H]'
     POSCHARGE: charge 0 with smiles [H]C1=[C-]C([H])([H])C([H])=C1[H]
-smiles='[H][C+]1[C+]([H])C([H])([H])C[C-]1[H]'
     POSCHARGE: charge 0 with smiles [H][C+]1[C+]([H])C([H])([H])C[C-]1[H]
-smiles='[H][C+]1CC([H])([H])[C-]([H])[C-]1[H]'
     POSCHARGE: charge 0 with smiles [H][C+]1CC([H])([H])[C-]([H])[C-]1[H]
-smiles='[H][C+]1CC([H])([H])[C+]([H])[C+]1[H]'
     POSCHARGE: charge 0 with smiles [H][C+]1CC([H])([H])[C+]([H])[C+]1[H]
     NEW SELECT FUNCTION: uncorr_total: [1, -1, 1, -1, 3]
     NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 3]
@@ -3821,8 +1392,8 @@ smiles='[H][C+]1CC([H])([H])[C+]([H])[C+]1[H]'
     NEW SELECT FUNCTION: doing tgt_charge=-2
     NEW SELECT FUNCTION: charge_state added
     NEW SELECT FUNCTION: Case 1, only one entry for -2 in tmplist
-Target charge -2 of H4-C5 exists in [-2].
-------------- Cell2mol LIGAND Object --------------
+SET_TARGET_CHARGE: Target charge -2 of H4-C5 exists in [-2].
+SET_TARGET_CHARGE: ------------- Cell2mol LIGAND Object --------------
  Version                      = 0.1
  Type                         = specie
  Sub-Type                     = ligand
@@ -3835,10 +1406,10 @@ Target charge -2 of H4-C5 exists in [-2].
  Number of Groups             = 1
 ---------------------------------------------------
  [0, 1, 2, 3, 4, 5, 10, 15] -1
-Target charge -1 of Cl exists in [-1].
-Cl
+SET_TARGET_CHARGE: Target charge -1 of Cl exists in [-1].
+SET_TARGET_CHARGE: Cl
         GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label Cl
-protonation_states=[------------- Cell2mol Protonation ----------------
+        GET_PROTONATION_STATES:protonation_states=[------------- Cell2mol Protonation ----------------
  Status                          = True
  Labels                          = ['Cl']
  Type                            = Local
@@ -3847,15 +1418,10 @@ protonation_states=[------------- Cell2mol Protonation ----------------
 ---------------------------------------------------
 ]
     POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[Cl-]'
     POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
     POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
     POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
     POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
     POSCHARGE: charge 0 with smiles [Cl-]
     NEW SELECT FUNCTION: uncorr_total: [-1, -1, -1, -1, -1]
     NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1]
@@ -3871,8 +1437,8 @@ smiles='[Cl-]'
     NEW SELECT FUNCTION: doing tgt_charge=-1
     NEW SELECT FUNCTION: charge_state added
     NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist
-Target charge -1 of Cl exists in [-1].
-------------- Cell2mol METAL Object --------------
+SET_TARGET_CHARGE: Target charge -1 of Cl exists in [-1].
+SET_TARGET_CHARGE: ------------- Cell2mol METAL Object --------------
  Version                      = 0.1
  Type                         = atom
  Sub-Type                     = metal
@@ -3885,10 +1451,10 @@ Target charge -1 of Cl exists in [-1].
  Possible Charges             = [2]
 ----------------------------------------------------
  [11, 16] 2
-Target charge 2 of Hg exists in [2].
-Hg
-Target charge 2 of Hg exists in [2].
-------------- Cell2mol METAL Object --------------
+SET_TARGET_CHARGE: Target charge 2 of Hg exists in [2].
+SET_TARGET_CHARGE: Hg
+SET_TARGET_CHARGE: Target charge 2 of Hg exists in [2].
+SET_TARGET_CHARGE: ------------- Cell2mol METAL Object --------------
  Version                      = 0.1
  Type                         = atom
  Sub-Type                     = metal
@@ -3899,59 +1465,30 @@ Target charge 2 of Hg exists in [2].
  Regular Adjacencies (connec) = 10
  Coordination Sphere Formula  = C10
  Possible Charges             = [2, 3, 0]
-----------------------------------------------------
- [12, 17] 3
-Target charge 3 of Fe exists in [2, 3, 0].
-Fe
-Target charge 3 of Fe exists in [2, 3, 0].
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 9
- Formula                      = H4-C5
- Has Adjacency Matrix         = YES
- Total Charge                 = -2
- Smiles                       = [H]C1=[C-]C([H])([H])C([H])=C1[H]
- Origin                       = split_complex
- Number of Groups             = 1
----------------------------------------------------
- [9, 13] -2
-Target charge -2 of H4-C5 exists in [-2].
-H4-C5
-LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2, 3, 4, 5, 6, 7, 8]
-LIGAND.SPLIT_LIGAND: conn_idx=[0, 2, 3, 5, 7]
-LIGAND.SPLIT_LIGAND: conn_labels=['C', 'C', 'C', 'C', 'C']
-LIGAND.SPLIT_LIGAND: conn_coord=[[-3.028007, 7.7619381, 8.3134996], [-2.7651809, 6.6251757, 7.5020291], [-2.1733829, 5.6749186, 8.3189312], [-2.0313814, 6.1721819, 9.660519], [-2.5627616, 7.4609076, 9.6279299]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.73, 0.73, 0.73, 0.73, 0.73]
-blocklist=[[0, 1, 2, 3, 4]]
-LIGAND.SPLIT_LIGAND: block=[0, 1, 2, 3, 4]
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 5
- Formula                      = C5
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 2
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
+----------------------------------------------------
+ [12, 17] 3
+SET_TARGET_CHARGE: Target charge 3 of Fe exists in [2, 3, 0].
+SET_TARGET_CHARGE: Fe
+SET_TARGET_CHARGE: Target charge 3 of Fe exists in [2, 3, 0].
+SET_TARGET_CHARGE: ------------- Cell2mol LIGAND Object --------------
  Version                      = 0.1
  Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 5
- Formula                      = C5
+ Sub-Type                     = ligand
+ Number of Atoms              = 9
+ Formula                      = H4-C5
  Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 2
+ Total Charge                 = -2
+ Smiles                       = [H]C1=[C-]C([H])([H])C([H])=C1[H]
+ Origin                       = split_complex
+ Number of Groups             = 1
 ---------------------------------------------------
-]
+ [9, 13] -2
+SET_TARGET_CHARGE: Target charge -2 of H4-C5 exists in [-2].
+SET_TARGET_CHARGE: H4-C5
         GET_PROTONATION_STATES: addressing group with hapticity: ['h5-Cp']
         GET_PROTONATION_STATES: and parent indices: [0, 2, 3, 5, 7]
         GET_PROTONATION_STATES: Added H to atom 0 with: a.mconnec=1 and label=C
-protonation_states=[------------- Cell2mol Protonation ----------------
+        GET_PROTONATION_STATES:protonation_states=[------------- Cell2mol Protonation ----------------
  Status                          = True
  Labels                          = ['C', 'H', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'H']
  Type                            = Local
@@ -3960,15 +1497,10 @@ protonation_states=[------------- Cell2mol Protonation ----------------
 ---------------------------------------------------
 ]
     POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[H][C+]1CC([H])([H])[C+]([H])[C-]1[H]'
     POSCHARGE: charge 0 with smiles [H][C+]1CC([H])([H])[C+]([H])[C-]1[H]
-smiles='[H]C1=[C-]C([H])([H])C([H])=C1[H]'
     POSCHARGE: charge 0 with smiles [H]C1=[C-]C([H])([H])C([H])=C1[H]
-smiles='[H][C+]1CC([H])([H])[C-]([H])[C+]1[H]'
     POSCHARGE: charge 0 with smiles [H][C+]1CC([H])([H])[C-]([H])[C+]1[H]
-smiles='[H][C+]1[C-]([H])[C-]([H])CC1([H])[H]'
     POSCHARGE: charge 0 with smiles [H][C+]1[C-]([H])[C-]([H])CC1([H])[H]
-smiles='[H][C+]1CC([H])([H])[C+]([H])[C+]1[H]'
     POSCHARGE: charge 0 with smiles [H][C+]1CC([H])([H])[C+]([H])[C+]1[H]
     NEW SELECT FUNCTION: uncorr_total: [1, -1, 1, -1, 3]
     NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 3]
@@ -3984,8 +1516,8 @@ smiles='[H][C+]1CC([H])([H])[C+]([H])[C+]1[H]'
     NEW SELECT FUNCTION: doing tgt_charge=-2
     NEW SELECT FUNCTION: charge_state added
     NEW SELECT FUNCTION: Case 1, only one entry for -2 in tmplist
-Target charge -2 of H4-C5 exists in [-2].
-------------- Cell2mol LIGAND Object --------------
+SET_TARGET_CHARGE: Target charge -2 of H4-C5 exists in [-2].
+SET_TARGET_CHARGE: ------------- Cell2mol LIGAND Object --------------
  Version                      = 0.1
  Type                         = specie
  Sub-Type                     = ligand
@@ -3998,41 +1530,12 @@ Target charge -2 of H4-C5 exists in [-2].
  Number of Groups             = 1
 ---------------------------------------------------
  [8, 14] -1
-Target charge -1 of H5-C5 exists in [-1].
-H5-C5
-LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
-LIGAND.SPLIT_LIGAND: conn_idx=[1, 2, 4, 6, 8]
-LIGAND.SPLIT_LIGAND: conn_labels=['C', 'C', 'C', 'C', 'C']
-LIGAND.SPLIT_LIGAND: conn_coord=[[-5.0807517, 5.0475424, 10.4980609], [-5.66988, 6.2701729, 10.2873176], [-6.088064, 6.3514951, 8.8751198], [-5.7244276, 5.1338652, 8.3037229], [-5.1291871, 4.3765899, 9.2944339]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.73, 0.73, 0.73, 0.73, 0.73]
-blocklist=[[0, 1, 2, 3, 4]]
-LIGAND.SPLIT_LIGAND: block=[0, 1, 2, 3, 4]
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 5
- Formula                      = C5
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 5
- Formula                      = C5
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-]
+SET_TARGET_CHARGE: Target charge -1 of H5-C5 exists in [-1].
+SET_TARGET_CHARGE: H5-C5
         GET_PROTONATION_STATES: addressing group with hapticity: ['h5-Cp']
         GET_PROTONATION_STATES: and parent indices: [1, 2, 4, 6, 8]
         GET_PROTONATION_STATES: Added H to atom 1 with: a.mconnec=1 and label=C
-protonation_states=[------------- Cell2mol Protonation ----------------
+        GET_PROTONATION_STATES:protonation_states=[------------- Cell2mol Protonation ----------------
  Status                          = True
  Labels                          = ['H', 'C', 'C', 'H', 'C', 'H', 'C', 'H', 'C', 'H', 'H']
  Type                            = Local
@@ -4041,15 +1544,10 @@ protonation_states=[------------- Cell2mol Protonation ----------------
 ---------------------------------------------------
 ]
     POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[H]C1=C([H])C([H])([H])C([H])=C1[H]'
     POSCHARGE: charge 0 with smiles [H]C1=C([H])C([H])([H])C([H])=C1[H]
-smiles='[H][C+]1[C-]([H])[C-]([H])C([H])([H])[C-]1[H]'
     POSCHARGE: charge 0 with smiles [H][C+]1[C-]([H])[C-]([H])C([H])([H])[C-]1[H]
-smiles='[H][C+]1[C-]([H])[C+]([H])C([H])([H])[C-]1[H]'
     POSCHARGE: charge 0 with smiles [H][C+]1[C-]([H])[C+]([H])C([H])([H])[C-]1[H]
-smiles='[H][C+]1[C-]([H])[C-]([H])[C-]([H])C1([H])[H]'
     POSCHARGE: charge 0 with smiles [H][C+]1[C-]([H])[C-]([H])[C-]([H])C1([H])[H]
-smiles='[H][C+]1[C+]([H])C([H])([H])[C+]([H])[C-]1[H]'
     POSCHARGE: charge 0 with smiles [H][C+]1[C+]([H])C([H])([H])[C+]([H])[C-]1[H]
     NEW SELECT FUNCTION: uncorr_total: [0, -2, 0, -2, 2]
     NEW SELECT FUNCTION: uncorr_abs_total: [0, 2, 0, 2, 2]
@@ -4065,8 +1563,8 @@ smiles='[H][C+]1[C+]([H])C([H])([H])[C+]([H])[C-]1[H]'
     NEW SELECT FUNCTION: doing tgt_charge=-1
     NEW SELECT FUNCTION: charge_state added
     NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist
-Target charge -1 of H5-C5 exists in [-1].
-------------- Cell2mol LIGAND Object --------------
+SET_TARGET_CHARGE: Target charge -1 of H5-C5 exists in [-1].
+SET_TARGET_CHARGE: ------------- Cell2mol LIGAND Object --------------
  Version                      = 0.1
  Type                         = specie
  Sub-Type                     = ligand
@@ -4079,45 +1577,10 @@ Target charge -1 of H5-C5 exists in [-1].
  Number of Groups             = 1
 ---------------------------------------------------
  [0, 1, 2, 3, 4, 5, 10, 15] -1
-Target charge -1 of Cl exists in [-1].
-Cl
-LIGAND.SPLIT_LIGAND: self.indices=[0]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[-3.6481031, 6.3843261, 3.2600042]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  Cl
-ADD_ATOM: evaluating apos=array([-3.6481031,  6.3843261,  3.2600042]) and tgt.coord=[-3.1627853000000004, 6.4949012, 5.503552]
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-LIGAND.SPLIT_LIGAND: group is found ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-LIGAND.SPLIT_LIGAND: final groups self.groups=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-]
+SET_TARGET_CHARGE: Target charge -1 of Cl exists in [-1].
+SET_TARGET_CHARGE: Cl
         GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label Cl
-protonation_states=[------------- Cell2mol Protonation ----------------
+        GET_PROTONATION_STATES:protonation_states=[------------- Cell2mol Protonation ----------------
  Status                          = True
  Labels                          = ['Cl']
  Type                            = Local
@@ -4126,15 +1589,10 @@ protonation_states=[------------- Cell2mol Protonation ----------------
 ---------------------------------------------------
 ]
     POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[Cl-]'
     POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
     POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
     POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
     POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
     POSCHARGE: charge 0 with smiles [Cl-]
     NEW SELECT FUNCTION: uncorr_total: [-1, -1, -1, -1, -1]
     NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1]
@@ -4150,8 +1608,8 @@ smiles='[Cl-]'
     NEW SELECT FUNCTION: doing tgt_charge=-1
     NEW SELECT FUNCTION: charge_state added
     NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist
-Target charge -1 of Cl exists in [-1].
-------------- Cell2mol METAL Object --------------
+SET_TARGET_CHARGE: Target charge -1 of Cl exists in [-1].
+SET_TARGET_CHARGE: ------------- Cell2mol METAL Object --------------
  Version                      = 0.1
  Type                         = atom
  Sub-Type                     = metal
@@ -4165,10 +1623,10 @@ Target charge -1 of Cl exists in [-1].
  Possible Charges             = [2]
 ----------------------------------------------------
  [11, 16] 2
-Target charge 2 of Hg exists in [2].
-Hg
-Target charge 2 of Hg exists in [2].
-------------- Cell2mol METAL Object --------------
+SET_TARGET_CHARGE: Target charge 2 of Hg exists in [2].
+SET_TARGET_CHARGE: Hg
+SET_TARGET_CHARGE: Target charge 2 of Hg exists in [2].
+SET_TARGET_CHARGE: ------------- Cell2mol METAL Object --------------
  Version                      = 0.1
  Type                         = atom
  Sub-Type                     = metal
@@ -4182,34 +1640,34 @@ Target charge 2 of Hg exists in [2].
  Possible Charges             = [2, 3, 0]
 ----------------------------------------------------
  [12, 17] 3
-Target charge 3 of Fe exists in [2, 3, 0].
-Fe
-Target charge 3 of Fe exists in [2, 3, 0].
+SET_TARGET_CHARGE: Target charge 3 of Fe exists in [2, 3, 0].
+SET_TARGET_CHARGE: Fe
+SET_TARGET_CHARGE: Target charge 3 of Fe exists in [2, 3, 0].
 CELL.CREATE_BONDS: Creating Bonds for molecule Cl6-Hg2
-<rdkit.Chem.rdchem.Mol object at 0x1b9f65de0>
-CREATE BONDS: Number of atoms in ligand object and RDKit MOL are equal: 1 1
-idx=0 Cl Number of bonds : 0
-NO BONDS CREATED
-<rdkit.Chem.rdchem.Mol object at 0x1b9f65ea0>
-CREATE BONDS: Number of atoms in ligand object and RDKit MOL are equal: 1 1
-idx=0 Cl Number of bonds : 0
-NO BONDS CREATED
-<rdkit.Chem.rdchem.Mol object at 0x1b9f66560>
-CREATE BONDS: Number of atoms in ligand object and RDKit MOL are equal: 1 1
-idx=0 Cl Number of bonds : 0
-NO BONDS CREATED
-<rdkit.Chem.rdchem.Mol object at 0x1b9f65ae0>
-CREATE BONDS: Number of atoms in ligand object and RDKit MOL are equal: 1 1
-idx=0 Cl Number of bonds : 0
-NO BONDS CREATED
-<rdkit.Chem.rdchem.Mol object at 0x1b9f668c0>
-CREATE BONDS: Number of atoms in ligand object and RDKit MOL are equal: 1 1
-idx=0 Cl Number of bonds : 0
-NO BONDS CREATED
-<rdkit.Chem.rdchem.Mol object at 0x1b9f66fe0>
-CREATE BONDS: Number of atoms in ligand object and RDKit MOL are equal: 1 1
-idx=0 Cl Number of bonds : 0
-NO BONDS CREATED
+CREATE_bonds_specie: specie.formula='Cl', specie.subtype='ligand'
+	Number of atoms in ligand object and RDKit object are equal: 1 1
+	idx=0 Cl Number of bonds : 0
+	NO BONDS CREATED for Cl due to no bonds in ligand RDKit object
+CREATE_bonds_specie: specie.formula='Cl', specie.subtype='ligand'
+	Number of atoms in ligand object and RDKit object are equal: 1 1
+	idx=0 Cl Number of bonds : 0
+	NO BONDS CREATED for Cl due to no bonds in ligand RDKit object
+CREATE_bonds_specie: specie.formula='Cl', specie.subtype='ligand'
+	Number of atoms in ligand object and RDKit object are equal: 1 1
+	idx=0 Cl Number of bonds : 0
+	NO BONDS CREATED for Cl due to no bonds in ligand RDKit object
+CREATE_bonds_specie: specie.formula='Cl', specie.subtype='ligand'
+	Number of atoms in ligand object and RDKit object are equal: 1 1
+	idx=0 Cl Number of bonds : 0
+	NO BONDS CREATED for Cl due to no bonds in ligand RDKit object
+CREATE_bonds_specie: specie.formula='Cl', specie.subtype='ligand'
+	Number of atoms in ligand object and RDKit object are equal: 1 1
+	idx=0 Cl Number of bonds : 0
+	NO BONDS CREATED for Cl due to no bonds in ligand RDKit object
+CREATE_bonds_specie: specie.formula='Cl', specie.subtype='ligand'
+	Number of atoms in ligand object and RDKit object are equal: 1 1
+	idx=0 Cl Number of bonds : 0
+	NO BONDS CREATED for Cl due to no bonds in ligand RDKit object
 CELL.CREATE_BONDS: Creating Metal-Metal Bonds for molecule Cl6-Hg2
 CELL.CREATE_BONDS: Metals: [------------- Cell2mol METAL Object --------------
  Version                      = 0.1
@@ -4238,167 +1696,117 @@ CELL.CREATE_BONDS: Metals: [------------- Cell2mol METAL Object --------------
  Possible Charges             = [2]
 ----------------------------------------------------
 ]
-0 Cl
-Hg Cl 0
-<rdkit.Chem.rdchem.Mol object at 0x1baa54700>
-0 Cl
-Hg Cl 0
-<rdkit.Chem.rdchem.Mol object at 0x1baa54880>
-0 Cl
-Hg Cl 0
-Hg Cl 0
-<rdkit.Chem.rdchem.Mol object at 0x1baa54820>
-0 Cl
-Hg Cl 0
-<rdkit.Chem.rdchem.Mol object at 0x1baa54a00>
-0 Cl
-Hg Cl 0
-<rdkit.Chem.rdchem.Mol object at 0x1baa54a60>
-0 Cl
-Hg Cl 0
-Cl Hg 0
-<rdkit.Chem.rdchem.Mol object at 0x1baa54b20>
+ligand.formula='Cl' smiles='[Cl-]'
+<rdkit.Chem.rdchem.Mol object at 0x1b654d6c0>
+ligand.formula='Cl' smiles='[Cl-]'
+<rdkit.Chem.rdchem.Mol object at 0x1b72d0220>
+ligand.formula='Cl' smiles='[Cl-]'
+<rdkit.Chem.rdchem.Mol object at 0x1b72e4580>
+ligand.formula='Cl' smiles='[Cl-]'
+<rdkit.Chem.rdchem.Mol object at 0x1b72e4640>
+ligand.formula='Cl' smiles='[Cl-]'
+<rdkit.Chem.rdchem.Mol object at 0x1b72e4400>
+ligand.formula='Cl' smiles='[Cl-]'
+<rdkit.Chem.rdchem.Mol object at 0x1b72e4340>
 CELL.CREATE_BONDS: Creating Bonds for molecule H9-C10-Cl-Fe-Hg
-<rdkit.Chem.rdchem.Mol object at 0x1b9f66020>
-CREATE BONDS: Number of atoms in ligand object and RDKit MOL are different: 10 11
-[(0, 'C'), (1, 'H'), (2, 'C'), (3, 'H'), (4, 'C'), (5, 'H'), (6, 'C'), (7, 'H'), (8, 'C'), (9, 'H')]
-[(0, 'C'), (1, 'H'), (2, 'C'), (3, 'H'), (4, 'C'), (5, 'H'), (6, 'C'), (7, 'H'), (8, 'C'), (9, 'H'), (10, 'H')]
-NON_BONDED_ATOMS [10]
-idx=0 C Number of bonds : 4
-C : 0 , H : 1 , 1.0
-BOND CREATED 0 0 1 1.0 C H
-C : 0 , C : 2 , 1.0
-BOND CREATED 0 0 2 1.0 C C
-C : 0 , C : 8 , 1.0
-BOND CREATED 0 0 8 1.0 C C
-C : 0 , H : 10 , 1.0
-NO BOND CREATED bond_startatom=0 or bond_endatom=10 is not in the specie.atoms. It belongs to non_bonded_atoms=[10].
-BONDS [('C', 'H', 1.0, 0.931), ('C', 'C', 1.0, 1.379), ('C', 'C', 1.0, 1.382)]
-idx=1 H Number of bonds : 1
-C : 0 , H : 1 , 1.0
-BOND CREATED 1 1 0 1.0 H C
-BONDS [('H', 'C', 1.0, 0.931)]
-idx=2 C Number of bonds : 3
-C : 0 , C : 2 , 1.0
-BOND CREATED 2 2 0 1.0 C C
-C : 2 , H : 3 , 1.0
-BOND CREATED 2 2 3 1.0 C H
-C : 2 , C : 4 , 2.0
-BOND CREATED 2 2 4 2.0 C C
-BONDS [('C', 'C', 1.0, 1.379), ('C', 'H', 1.0, 0.929), ('C', 'C', 2.0, 1.373)]
-idx=3 H Number of bonds : 1
-C : 2 , H : 3 , 1.0
-BOND CREATED 3 3 2 1.0 H C
-BONDS [('H', 'C', 1.0, 0.929)]
-idx=4 C Number of bonds : 3
-C : 2 , C : 4 , 2.0
-BOND CREATED 4 4 2 2.0 C C
-C : 4 , H : 5 , 1.0
-BOND CREATED 4 4 5 1.0 C H
-C : 4 , C : 6 , 1.0
-BOND CREATED 4 4 6 1.0 C C
-BONDS [('C', 'C', 2.0, 1.373), ('C', 'H', 1.0, 0.933), ('C', 'C', 1.0, 1.475)]
-idx=5 H Number of bonds : 1
-C : 4 , H : 5 , 1.0
-BOND CREATED 5 5 4 1.0 H C
-BONDS [('H', 'C', 1.0, 0.933)]
-idx=6 C Number of bonds : 3
-C : 4 , C : 6 , 1.0
-BOND CREATED 6 6 4 1.0 C C
-C : 6 , H : 7 , 1.0
-BOND CREATED 6 6 7 1.0 C H
-C : 6 , C : 8 , 2.0
-BOND CREATED 6 6 8 2.0 C C
-BONDS [('C', 'C', 1.0, 1.475), ('C', 'H', 1.0, 0.926), ('C', 'C', 2.0, 1.393)]
-idx=7 H Number of bonds : 1
-C : 6 , H : 7 , 1.0
-BOND CREATED 7 7 6 1.0 H C
-BONDS [('H', 'C', 1.0, 0.926)]
-idx=8 C Number of bonds : 3
-C : 0 , C : 8 , 1.0
-BOND CREATED 8 8 0 1.0 C C
-C : 6 , C : 8 , 2.0
-BOND CREATED 8 8 6 2.0 C C
-C : 8 , H : 9 , 1.0
-BOND CREATED 8 8 9 1.0 C H
-BONDS [('C', 'C', 1.0, 1.382), ('C', 'C', 2.0, 1.393), ('C', 'H', 1.0, 0.93)]
-idx=9 H Number of bonds : 1
-C : 8 , H : 9 , 1.0
-BOND CREATED 9 9 8 1.0 H C
-BONDS [('H', 'C', 1.0, 0.93)]
-idx=10 H Number of bonds : 1
-C : 0 , H : 10 , 1.0
-NO BOND CREATED bond_startatom=0 or bond_endatom=10 is not in the specie.atoms. It belongs to non_bonded_atoms=[10].
-NO BONDS
-<rdkit.Chem.rdchem.Mol object at 0x1b9f65cc0>
-CREATE BONDS: Number of atoms in ligand object and RDKit MOL are different: 9 10
-[(0, 'C'), (1, 'C'), (2, 'H'), (3, 'C'), (4, 'H'), (5, 'C'), (6, 'H'), (7, 'C'), (8, 'H')]
-[(0, 'C'), (1, 'C'), (2, 'H'), (3, 'C'), (4, 'H'), (5, 'C'), (6, 'H'), (7, 'C'), (8, 'H'), (9, 'H')]
-NON_BONDED_ATOMS [9]
-idx=0 C Number of bonds : 2
-C : 0 , C : 1 , 1.0
-BOND CREATED 0 0 1 1.0 C C
-C : 0 , C : 7 , 2.0
-BOND CREATED 0 0 7 2.0 C C
-BONDS [('C', 'C', 1.0, 1.386), ('C', 'C', 2.0, 1.421)]
-idx=1 C Number of bonds : 4
-C : 0 , C : 1 , 1.0
-BOND CREATED 1 1 0 1.0 C C
-C : 1 , H : 2 , 1.0
-BOND CREATED 1 1 2 1.0 C H
-C : 1 , C : 3 , 1.0
-BOND CREATED 1 1 3 1.0 C C
-C : 1 , H : 9 , 1.0
-NO BOND CREATED bond_startatom=1 or bond_endatom=9 is not in the specie.atoms. It belongs to non_bonded_atoms=[9].
-BONDS [('C', 'C', 1.0, 1.386), ('C', 'H', 1.0, 0.93), ('C', 'C', 1.0, 1.438)]
-idx=2 H Number of bonds : 1
-C : 1 , H : 2 , 1.0
-BOND CREATED 2 2 1 1.0 H C
-BONDS [('H', 'C', 1.0, 0.93)]
-idx=3 C Number of bonds : 3
-C : 1 , C : 3 , 1.0
-BOND CREATED 3 3 1 1.0 C C
-C : 3 , H : 4 , 1.0
-BOND CREATED 3 3 4 1.0 C H
-C : 3 , C : 5 , 2.0
-BOND CREATED 3 3 5 2.0 C C
-BONDS [('C', 'C', 1.0, 1.438), ('C', 'H', 1.0, 0.93), ('C', 'C', 2.0, 1.394)]
-idx=4 H Number of bonds : 1
-C : 3 , H : 4 , 1.0
-BOND CREATED 4 4 3 1.0 H C
-BONDS [('H', 'C', 1.0, 0.93)]
-idx=5 C Number of bonds : 3
-C : 3 , C : 5 , 2.0
-BOND CREATED 5 5 3 2.0 C C
-C : 5 , H : 6 , 1.0
-BOND CREATED 5 5 6 1.0 C H
-C : 5 , C : 7 , 1.0
-BOND CREATED 5 5 7 1.0 C C
-BONDS [('C', 'C', 2.0, 1.394), ('C', 'H', 1.0, 0.931), ('C', 'C', 1.0, 1.426)]
-idx=6 H Number of bonds : 1
-C : 5 , H : 6 , 1.0
-BOND CREATED 6 6 5 1.0 H C
-BONDS [('H', 'C', 1.0, 0.931)]
-idx=7 C Number of bonds : 3
-C : 0 , C : 7 , 2.0
-BOND CREATED 7 7 0 2.0 C C
-C : 5 , C : 7 , 1.0
-BOND CREATED 7 7 5 1.0 C C
-C : 7 , H : 8 , 1.0
-BOND CREATED 7 7 8 1.0 C H
-BONDS [('C', 'C', 2.0, 1.421), ('C', 'C', 1.0, 1.426), ('C', 'H', 1.0, 0.93)]
-idx=8 H Number of bonds : 1
-C : 7 , H : 8 , 1.0
-BOND CREATED 8 8 7 1.0 H C
-BONDS [('H', 'C', 1.0, 0.93)]
-idx=9 H Number of bonds : 1
-C : 1 , H : 9 , 1.0
-NO BOND CREATED bond_startatom=1 or bond_endatom=9 is not in the specie.atoms. It belongs to non_bonded_atoms=[9].
-NO BONDS
-<rdkit.Chem.rdchem.Mol object at 0x1b9f66e00>
-CREATE BONDS: Number of atoms in ligand object and RDKit MOL are equal: 1 1
-idx=0 Cl Number of bonds : 0
-NO BONDS CREATED
+CREATE_bonds_specie: specie.formula='H5-C5', specie.subtype='ligand'
+	Number of atoms in ligand object and RDKit object are different: 10 11
+	[(0, 'C'), (1, 'H'), (2, 'C'), (3, 'H'), (4, 'C'), (5, 'H'), (6, 'C'), (7, 'H'), (8, 'C'), (9, 'H')]
+	[(0, 'C'), (1, 'H'), (2, 'C'), (3, 'H'), (4, 'C'), (5, 'H'), (6, 'C'), (7, 'H'), (8, 'C'), (9, 'H'), (10, 'H')]
+	NON_BONDED_ATOMS [10]
+	idx=0 C Number of bonds : 4
+	BOND CREATED 0 0 1 1.0 C H
+	BOND CREATED 0 0 2 1.0 C C
+	BOND CREATED 0 0 8 1.0 C C
+	NO BOND CREATED bond_startatom=0 or bond_endatom=10 is not in the specie.atoms. It belongs to non_bonded_atoms=[10].
+	BONDS [('C', 'H', 1.0, 0.931), ('C', 'C', 1.0, 1.379), ('C', 'C', 1.0, 1.382)]
+	idx=1 H Number of bonds : 1
+	BOND CREATED 1 1 0 1.0 H C
+	BONDS [('H', 'C', 1.0, 0.931)]
+	idx=2 C Number of bonds : 3
+	BOND CREATED 2 2 0 1.0 C C
+	BOND CREATED 2 2 3 1.0 C H
+	BOND CREATED 2 2 4 2.0 C C
+	BONDS [('C', 'C', 1.0, 1.379), ('C', 'H', 1.0, 0.929), ('C', 'C', 2.0, 1.373)]
+	idx=3 H Number of bonds : 1
+	BOND CREATED 3 3 2 1.0 H C
+	BONDS [('H', 'C', 1.0, 0.929)]
+	idx=4 C Number of bonds : 3
+	BOND CREATED 4 4 2 2.0 C C
+	BOND CREATED 4 4 5 1.0 C H
+	BOND CREATED 4 4 6 1.0 C C
+	BONDS [('C', 'C', 2.0, 1.373), ('C', 'H', 1.0, 0.933), ('C', 'C', 1.0, 1.475)]
+	idx=5 H Number of bonds : 1
+	BOND CREATED 5 5 4 1.0 H C
+	BONDS [('H', 'C', 1.0, 0.933)]
+	idx=6 C Number of bonds : 3
+	BOND CREATED 6 6 4 1.0 C C
+	BOND CREATED 6 6 7 1.0 C H
+	BOND CREATED 6 6 8 2.0 C C
+	BONDS [('C', 'C', 1.0, 1.475), ('C', 'H', 1.0, 0.926), ('C', 'C', 2.0, 1.393)]
+	idx=7 H Number of bonds : 1
+	BOND CREATED 7 7 6 1.0 H C
+	BONDS [('H', 'C', 1.0, 0.926)]
+	idx=8 C Number of bonds : 3
+	BOND CREATED 8 8 0 1.0 C C
+	BOND CREATED 8 8 6 2.0 C C
+	BOND CREATED 8 8 9 1.0 C H
+	BONDS [('C', 'C', 1.0, 1.382), ('C', 'C', 2.0, 1.393), ('C', 'H', 1.0, 0.93)]
+	idx=9 H Number of bonds : 1
+	BOND CREATED 9 9 8 1.0 H C
+	BONDS [('H', 'C', 1.0, 0.93)]
+	idx=10 H Number of bonds : 1
+	NO BOND CREATED bond_startatom=0 or bond_endatom=10 is not in the specie.atoms. It belongs to non_bonded_atoms=[10].
+	NO BONDS for H with ligand RDKit object index 10 because it is an added atom
+CREATE_bonds_specie: specie.formula='H4-C5', specie.subtype='ligand'
+	Number of atoms in ligand object and RDKit object are different: 9 10
+	[(0, 'C'), (1, 'C'), (2, 'H'), (3, 'C'), (4, 'H'), (5, 'C'), (6, 'H'), (7, 'C'), (8, 'H')]
+	[(0, 'C'), (1, 'C'), (2, 'H'), (3, 'C'), (4, 'H'), (5, 'C'), (6, 'H'), (7, 'C'), (8, 'H'), (9, 'H')]
+	NON_BONDED_ATOMS [9]
+	idx=0 C Number of bonds : 2
+	BOND CREATED 0 0 1 1.0 C C
+	BOND CREATED 0 0 7 2.0 C C
+	BONDS [('C', 'C', 1.0, 1.386), ('C', 'C', 2.0, 1.421)]
+	idx=1 C Number of bonds : 4
+	BOND CREATED 1 1 0 1.0 C C
+	BOND CREATED 1 1 2 1.0 C H
+	BOND CREATED 1 1 3 1.0 C C
+	NO BOND CREATED bond_startatom=1 or bond_endatom=9 is not in the specie.atoms. It belongs to non_bonded_atoms=[9].
+	BONDS [('C', 'C', 1.0, 1.386), ('C', 'H', 1.0, 0.93), ('C', 'C', 1.0, 1.438)]
+	idx=2 H Number of bonds : 1
+	BOND CREATED 2 2 1 1.0 H C
+	BONDS [('H', 'C', 1.0, 0.93)]
+	idx=3 C Number of bonds : 3
+	BOND CREATED 3 3 1 1.0 C C
+	BOND CREATED 3 3 4 1.0 C H
+	BOND CREATED 3 3 5 2.0 C C
+	BONDS [('C', 'C', 1.0, 1.438), ('C', 'H', 1.0, 0.93), ('C', 'C', 2.0, 1.394)]
+	idx=4 H Number of bonds : 1
+	BOND CREATED 4 4 3 1.0 H C
+	BONDS [('H', 'C', 1.0, 0.93)]
+	idx=5 C Number of bonds : 3
+	BOND CREATED 5 5 3 2.0 C C
+	BOND CREATED 5 5 6 1.0 C H
+	BOND CREATED 5 5 7 1.0 C C
+	BONDS [('C', 'C', 2.0, 1.394), ('C', 'H', 1.0, 0.931), ('C', 'C', 1.0, 1.426)]
+	idx=6 H Number of bonds : 1
+	BOND CREATED 6 6 5 1.0 H C
+	BONDS [('H', 'C', 1.0, 0.931)]
+	idx=7 C Number of bonds : 3
+	BOND CREATED 7 7 0 2.0 C C
+	BOND CREATED 7 7 5 1.0 C C
+	BOND CREATED 7 7 8 1.0 C H
+	BONDS [('C', 'C', 2.0, 1.421), ('C', 'C', 1.0, 1.426), ('C', 'H', 1.0, 0.93)]
+	idx=8 H Number of bonds : 1
+	BOND CREATED 8 8 7 1.0 H C
+	BONDS [('H', 'C', 1.0, 0.93)]
+	idx=9 H Number of bonds : 1
+	NO BOND CREATED bond_startatom=1 or bond_endatom=9 is not in the specie.atoms. It belongs to non_bonded_atoms=[9].
+	NO BONDS for H with ligand RDKit object index 9 because it is an added atom
+CREATE_bonds_specie: specie.formula='Cl', specie.subtype='ligand'
+	Number of atoms in ligand object and RDKit object are equal: 1 1
+	idx=0 Cl Number of bonds : 0
+	NO BONDS CREATED for Cl due to no bonds in ligand RDKit object
 CELL.CREATE_BONDS: Creating Metal-Metal Bonds for molecule H9-C10-Cl-Fe-Hg
 CELL.CREATE_BONDS: Metals: [------------- Cell2mol METAL Object --------------
  Version                      = 0.1
@@ -4427,258 +1835,111 @@ CELL.CREATE_BONDS: Metals: [------------- Cell2mol METAL Object --------------
  Possible Charges             = [2, 3, 0]
 ----------------------------------------------------
 ]
-0 C
-C H 1.0
-0 1
-C C 1.0
-0 2
-C C 1.0
-0 8
-Fe C 0
-1 H
-H C 1.0
-1 0
-2 C
-C C 1.0
-2 0
-C H 1.0
-2 3
-C C 2.0
-2 4
-Fe C 0
-3 H
-H C 1.0
-3 2
-4 C
-C C 2.0
-4 2
-C H 1.0
-4 5
-C C 1.0
-4 6
-Fe C 0
-5 H
-H C 1.0
-5 4
-6 C
-C C 1.0
-6 4
-C H 1.0
-6 7
-C C 2.0
-6 8
-Fe C 0
-7 H
-H C 1.0
-7 6
-8 C
-C C 1.0
-8 0
-C C 2.0
-8 6
-C H 1.0
-8 9
-Fe C 0
-9 H
-H C 1.0
-9 8
-<rdkit.Chem.rdchem.Mol object at 0x1b9f5bdc0>
-0 C
-C C 1.0
-0 1
-C C 2.0
-0 7
-Hg C 0
-Fe C 0
-1 C
-C C 1.0
-1 0
-C H 1.0
-1 2
-C C 1.0
-1 3
-Fe C 0
-2 H
-H C 1.0
-2 1
-3 C
-C C 1.0
-3 1
-C H 1.0
-3 4
-C C 2.0
-3 5
-Fe C 0
-4 H
-H C 1.0
-4 3
-5 C
-C C 2.0
-5 3
-C H 1.0
-5 6
-C C 1.0
-5 7
-Fe C 0
-6 H
-H C 1.0
-6 5
-7 C
-C C 2.0
-7 0
-C C 1.0
-7 5
-C H 1.0
-7 8
-Fe C 0
-8 H
-H C 1.0
-8 7
-<rdkit.Chem.rdchem.Mol object at 0x1b9f678e0>
-0 Cl
-Hg Cl 0
-<rdkit.Chem.rdchem.Mol object at 0x1b9f676a0>
+ligand.formula='H5-C5' smiles='[H]C1=C([H])[C-]([H])C([H])=C1[H]'
+<rdkit.Chem.rdchem.Mol object at 0x1b646fee0>
+ligand.formula='H4-C5' smiles='[H]C1=[C-][C-]([H])C([H])=C1[H]'
+<rdkit.Chem.rdchem.Mol object at 0x1b654e920>
+ligand.formula='Cl' smiles='[Cl-]'
+<rdkit.Chem.rdchem.Mol object at 0x1b654da80>
 CELL.CREATE_BONDS: Creating Bonds for molecule H9-C10-Cl-Fe-Hg
-<rdkit.Chem.rdchem.Mol object at 0x1b9f67100>
-CREATE BONDS: Number of atoms in ligand object and RDKit MOL are different: 9 10
-[(0, 'C'), (1, 'H'), (2, 'C'), (3, 'C'), (4, 'H'), (5, 'C'), (6, 'H'), (7, 'C'), (8, 'H')]
-[(0, 'C'), (1, 'H'), (2, 'C'), (3, 'C'), (4, 'H'), (5, 'C'), (6, 'H'), (7, 'C'), (8, 'H'), (9, 'H')]
-NON_BONDED_ATOMS [9]
-idx=0 C Number of bonds : 4
-C : 0 , H : 1 , 1.0
-BOND CREATED 0 0 1 1.0 C H
-C : 0 , C : 2 , 1.0
-BOND CREATED 0 0 2 1.0 C C
-C : 0 , C : 7 , 1.0
-BOND CREATED 0 0 7 1.0 C C
-C : 0 , H : 9 , 1.0
-NO BOND CREATED bond_startatom=0 or bond_endatom=9 is not in the specie.atoms. It belongs to non_bonded_atoms=[9].
-BONDS [('C', 'H', 1.0, 0.93), ('C', 'C', 1.0, 1.421), ('C', 'C', 1.0, 1.426)]
-idx=1 H Number of bonds : 1
-C : 0 , H : 1 , 1.0
-BOND CREATED 1 1 0 1.0 H C
-BONDS [('H', 'C', 1.0, 0.93)]
-idx=2 C Number of bonds : 2
-C : 0 , C : 2 , 1.0
-BOND CREATED 2 2 0 1.0 C C
-C : 2 , C : 3 , 2.0
-BOND CREATED 2 2 3 2.0 C C
-BONDS [('C', 'C', 1.0, 1.421), ('C', 'C', 2.0, 1.386)]
-idx=3 C Number of bonds : 3
-C : 2 , C : 3 , 2.0
-BOND CREATED 3 3 2 2.0 C C
-C : 3 , H : 4 , 1.0
-BOND CREATED 3 3 4 1.0 C H
-C : 3 , C : 5 , 1.0
-BOND CREATED 3 3 5 1.0 C C
-BONDS [('C', 'C', 2.0, 1.386), ('C', 'H', 1.0, 0.93), ('C', 'C', 1.0, 1.438)]
-idx=4 H Number of bonds : 1
-C : 3 , H : 4 , 1.0
-BOND CREATED 4 4 3 1.0 H C
-BONDS [('H', 'C', 1.0, 0.93)]
-idx=5 C Number of bonds : 3
-C : 3 , C : 5 , 1.0
-BOND CREATED 5 5 3 1.0 C C
-C : 5 , H : 6 , 1.0
-BOND CREATED 5 5 6 1.0 C H
-C : 5 , C : 7 , 2.0
-BOND CREATED 5 5 7 2.0 C C
-BONDS [('C', 'C', 1.0, 1.438), ('C', 'H', 1.0, 0.93), ('C', 'C', 2.0, 1.394)]
-idx=6 H Number of bonds : 1
-C : 5 , H : 6 , 1.0
-BOND CREATED 6 6 5 1.0 H C
-BONDS [('H', 'C', 1.0, 0.93)]
-idx=7 C Number of bonds : 3
-C : 0 , C : 7 , 1.0
-BOND CREATED 7 7 0 1.0 C C
-C : 5 , C : 7 , 2.0
-BOND CREATED 7 7 5 2.0 C C
-C : 7 , H : 8 , 1.0
-BOND CREATED 7 7 8 1.0 C H
-BONDS [('C', 'C', 1.0, 1.426), ('C', 'C', 2.0, 1.394), ('C', 'H', 1.0, 0.931)]
-idx=8 H Number of bonds : 1
-C : 7 , H : 8 , 1.0
-BOND CREATED 8 8 7 1.0 H C
-BONDS [('H', 'C', 1.0, 0.931)]
-idx=9 H Number of bonds : 1
-C : 0 , H : 9 , 1.0
-NO BOND CREATED bond_startatom=0 or bond_endatom=9 is not in the specie.atoms. It belongs to non_bonded_atoms=[9].
-NO BONDS
-<rdkit.Chem.rdchem.Mol object at 0x1b9f67820>
-CREATE BONDS: Number of atoms in ligand object and RDKit MOL are different: 10 11
-[(0, 'H'), (1, 'C'), (2, 'C'), (3, 'H'), (4, 'C'), (5, 'H'), (6, 'C'), (7, 'H'), (8, 'C'), (9, 'H')]
-[(0, 'H'), (1, 'C'), (2, 'C'), (3, 'H'), (4, 'C'), (5, 'H'), (6, 'C'), (7, 'H'), (8, 'C'), (9, 'H'), (10, 'H')]
-NON_BONDED_ATOMS [10]
-idx=0 H Number of bonds : 1
-H : 0 , C : 1 , 1.0
-BOND CREATED 0 0 1 1.0 H C
-BONDS [('H', 'C', 1.0, 0.929)]
-idx=1 C Number of bonds : 4
-H : 0 , C : 1 , 1.0
-BOND CREATED 1 1 0 1.0 C H
-C : 1 , C : 2 , 1.0
-BOND CREATED 1 1 2 1.0 C C
-C : 1 , C : 8 , 1.0
-BOND CREATED 1 1 8 1.0 C C
-C : 1 , H : 10 , 1.0
-NO BOND CREATED bond_startatom=1 or bond_endatom=10 is not in the specie.atoms. It belongs to non_bonded_atoms=[10].
-BONDS [('C', 'H', 1.0, 0.929), ('C', 'C', 1.0, 1.373), ('C', 'C', 1.0, 1.379)]
-idx=2 C Number of bonds : 3
-C : 1 , C : 2 , 1.0
-BOND CREATED 2 2 1 1.0 C C
-C : 2 , H : 3 , 1.0
-BOND CREATED 2 2 3 1.0 C H
-C : 2 , C : 4 , 2.0
-BOND CREATED 2 2 4 2.0 C C
-BONDS [('C', 'C', 1.0, 1.373), ('C', 'H', 1.0, 0.933), ('C', 'C', 2.0, 1.475)]
-idx=3 H Number of bonds : 1
-C : 2 , H : 3 , 1.0
-BOND CREATED 3 3 2 1.0 H C
-BONDS [('H', 'C', 1.0, 0.933)]
-idx=4 C Number of bonds : 3
-C : 2 , C : 4 , 2.0
-BOND CREATED 4 4 2 2.0 C C
-C : 4 , H : 5 , 1.0
-BOND CREATED 4 4 5 1.0 C H
-C : 4 , C : 6 , 1.0
-BOND CREATED 4 4 6 1.0 C C
-BONDS [('C', 'C', 2.0, 1.475), ('C', 'H', 1.0, 0.926), ('C', 'C', 1.0, 1.393)]
-idx=5 H Number of bonds : 1
-C : 4 , H : 5 , 1.0
-BOND CREATED 5 5 4 1.0 H C
-BONDS [('H', 'C', 1.0, 0.926)]
-idx=6 C Number of bonds : 3
-C : 4 , C : 6 , 1.0
-BOND CREATED 6 6 4 1.0 C C
-C : 6 , H : 7 , 1.0
-BOND CREATED 6 6 7 1.0 C H
-C : 6 , C : 8 , 2.0
-BOND CREATED 6 6 8 2.0 C C
-BONDS [('C', 'C', 1.0, 1.393), ('C', 'H', 1.0, 0.93), ('C', 'C', 2.0, 1.382)]
-idx=7 H Number of bonds : 1
-C : 6 , H : 7 , 1.0
-BOND CREATED 7 7 6 1.0 H C
-BONDS [('H', 'C', 1.0, 0.93)]
-idx=8 C Number of bonds : 3
-C : 1 , C : 8 , 1.0
-BOND CREATED 8 8 1 1.0 C C
-C : 6 , C : 8 , 2.0
-BOND CREATED 8 8 6 2.0 C C
-C : 8 , H : 9 , 1.0
-BOND CREATED 8 8 9 1.0 C H
-BONDS [('C', 'C', 1.0, 1.379), ('C', 'C', 2.0, 1.382), ('C', 'H', 1.0, 0.931)]
-idx=9 H Number of bonds : 1
-C : 8 , H : 9 , 1.0
-BOND CREATED 9 9 8 1.0 H C
-BONDS [('H', 'C', 1.0, 0.931)]
-idx=10 H Number of bonds : 1
-C : 1 , H : 10 , 1.0
-NO BOND CREATED bond_startatom=1 or bond_endatom=10 is not in the specie.atoms. It belongs to non_bonded_atoms=[10].
-NO BONDS
-<rdkit.Chem.rdchem.Mol object at 0x1b9f67e80>
-CREATE BONDS: Number of atoms in ligand object and RDKit MOL are equal: 1 1
-idx=0 Cl Number of bonds : 0
-NO BONDS CREATED
+CREATE_bonds_specie: specie.formula='H4-C5', specie.subtype='ligand'
+	Number of atoms in ligand object and RDKit object are different: 9 10
+	[(0, 'C'), (1, 'H'), (2, 'C'), (3, 'C'), (4, 'H'), (5, 'C'), (6, 'H'), (7, 'C'), (8, 'H')]
+	[(0, 'C'), (1, 'H'), (2, 'C'), (3, 'C'), (4, 'H'), (5, 'C'), (6, 'H'), (7, 'C'), (8, 'H'), (9, 'H')]
+	NON_BONDED_ATOMS [9]
+	idx=0 C Number of bonds : 4
+	BOND CREATED 0 0 1 1.0 C H
+	BOND CREATED 0 0 2 1.0 C C
+	BOND CREATED 0 0 7 1.0 C C
+	NO BOND CREATED bond_startatom=0 or bond_endatom=9 is not in the specie.atoms. It belongs to non_bonded_atoms=[9].
+	BONDS [('C', 'H', 1.0, 0.93), ('C', 'C', 1.0, 1.421), ('C', 'C', 1.0, 1.426)]
+	idx=1 H Number of bonds : 1
+	BOND CREATED 1 1 0 1.0 H C
+	BONDS [('H', 'C', 1.0, 0.93)]
+	idx=2 C Number of bonds : 2
+	BOND CREATED 2 2 0 1.0 C C
+	BOND CREATED 2 2 3 2.0 C C
+	BONDS [('C', 'C', 1.0, 1.421), ('C', 'C', 2.0, 1.386)]
+	idx=3 C Number of bonds : 3
+	BOND CREATED 3 3 2 2.0 C C
+	BOND CREATED 3 3 4 1.0 C H
+	BOND CREATED 3 3 5 1.0 C C
+	BONDS [('C', 'C', 2.0, 1.386), ('C', 'H', 1.0, 0.93), ('C', 'C', 1.0, 1.438)]
+	idx=4 H Number of bonds : 1
+	BOND CREATED 4 4 3 1.0 H C
+	BONDS [('H', 'C', 1.0, 0.93)]
+	idx=5 C Number of bonds : 3
+	BOND CREATED 5 5 3 1.0 C C
+	BOND CREATED 5 5 6 1.0 C H
+	BOND CREATED 5 5 7 2.0 C C
+	BONDS [('C', 'C', 1.0, 1.438), ('C', 'H', 1.0, 0.93), ('C', 'C', 2.0, 1.394)]
+	idx=6 H Number of bonds : 1
+	BOND CREATED 6 6 5 1.0 H C
+	BONDS [('H', 'C', 1.0, 0.93)]
+	idx=7 C Number of bonds : 3
+	BOND CREATED 7 7 0 1.0 C C
+	BOND CREATED 7 7 5 2.0 C C
+	BOND CREATED 7 7 8 1.0 C H
+	BONDS [('C', 'C', 1.0, 1.426), ('C', 'C', 2.0, 1.394), ('C', 'H', 1.0, 0.931)]
+	idx=8 H Number of bonds : 1
+	BOND CREATED 8 8 7 1.0 H C
+	BONDS [('H', 'C', 1.0, 0.931)]
+	idx=9 H Number of bonds : 1
+	NO BOND CREATED bond_startatom=0 or bond_endatom=9 is not in the specie.atoms. It belongs to non_bonded_atoms=[9].
+	NO BONDS for H with ligand RDKit object index 9 because it is an added atom
+CREATE_bonds_specie: specie.formula='H5-C5', specie.subtype='ligand'
+	Number of atoms in ligand object and RDKit object are different: 10 11
+	[(0, 'H'), (1, 'C'), (2, 'C'), (3, 'H'), (4, 'C'), (5, 'H'), (6, 'C'), (7, 'H'), (8, 'C'), (9, 'H')]
+	[(0, 'H'), (1, 'C'), (2, 'C'), (3, 'H'), (4, 'C'), (5, 'H'), (6, 'C'), (7, 'H'), (8, 'C'), (9, 'H'), (10, 'H')]
+	NON_BONDED_ATOMS [10]
+	idx=0 H Number of bonds : 1
+	BOND CREATED 0 0 1 1.0 H C
+	BONDS [('H', 'C', 1.0, 0.929)]
+	idx=1 C Number of bonds : 4
+	BOND CREATED 1 1 0 1.0 C H
+	BOND CREATED 1 1 2 1.0 C C
+	BOND CREATED 1 1 8 1.0 C C
+	NO BOND CREATED bond_startatom=1 or bond_endatom=10 is not in the specie.atoms. It belongs to non_bonded_atoms=[10].
+	BONDS [('C', 'H', 1.0, 0.929), ('C', 'C', 1.0, 1.373), ('C', 'C', 1.0, 1.379)]
+	idx=2 C Number of bonds : 3
+	BOND CREATED 2 2 1 1.0 C C
+	BOND CREATED 2 2 3 1.0 C H
+	BOND CREATED 2 2 4 2.0 C C
+	BONDS [('C', 'C', 1.0, 1.373), ('C', 'H', 1.0, 0.933), ('C', 'C', 2.0, 1.475)]
+	idx=3 H Number of bonds : 1
+	BOND CREATED 3 3 2 1.0 H C
+	BONDS [('H', 'C', 1.0, 0.933)]
+	idx=4 C Number of bonds : 3
+	BOND CREATED 4 4 2 2.0 C C
+	BOND CREATED 4 4 5 1.0 C H
+	BOND CREATED 4 4 6 1.0 C C
+	BONDS [('C', 'C', 2.0, 1.475), ('C', 'H', 1.0, 0.926), ('C', 'C', 1.0, 1.393)]
+	idx=5 H Number of bonds : 1
+	BOND CREATED 5 5 4 1.0 H C
+	BONDS [('H', 'C', 1.0, 0.926)]
+	idx=6 C Number of bonds : 3
+	BOND CREATED 6 6 4 1.0 C C
+	BOND CREATED 6 6 7 1.0 C H
+	BOND CREATED 6 6 8 2.0 C C
+	BONDS [('C', 'C', 1.0, 1.393), ('C', 'H', 1.0, 0.93), ('C', 'C', 2.0, 1.382)]
+	idx=7 H Number of bonds : 1
+	BOND CREATED 7 7 6 1.0 H C
+	BONDS [('H', 'C', 1.0, 0.93)]
+	idx=8 C Number of bonds : 3
+	BOND CREATED 8 8 1 1.0 C C
+	BOND CREATED 8 8 6 2.0 C C
+	BOND CREATED 8 8 9 1.0 C H
+	BONDS [('C', 'C', 1.0, 1.379), ('C', 'C', 2.0, 1.382), ('C', 'H', 1.0, 0.931)]
+	idx=9 H Number of bonds : 1
+	BOND CREATED 9 9 8 1.0 H C
+	BONDS [('H', 'C', 1.0, 0.931)]
+	idx=10 H Number of bonds : 1
+	NO BOND CREATED bond_startatom=1 or bond_endatom=10 is not in the specie.atoms. It belongs to non_bonded_atoms=[10].
+	NO BONDS for H with ligand RDKit object index 10 because it is an added atom
+CREATE_bonds_specie: specie.formula='Cl', specie.subtype='ligand'
+	Number of atoms in ligand object and RDKit object are equal: 1 1
+	idx=0 Cl Number of bonds : 0
+	NO BONDS CREATED for Cl due to no bonds in ligand RDKit object
 CELL.CREATE_BONDS: Creating Metal-Metal Bonds for molecule H9-C10-Cl-Fe-Hg
 CELL.CREATE_BONDS: Metals: [------------- Cell2mol METAL Object --------------
  Version                      = 0.1
@@ -4707,463 +1968,45 @@ CELL.CREATE_BONDS: Metals: [------------- Cell2mol METAL Object --------------
  Possible Charges             = [2, 3, 0]
 ----------------------------------------------------
 ]
-0 C
-C H 1.0
-0 1
-C C 1.0
-0 2
-C C 1.0
-0 7
-Fe C 0
-1 H
-H C 1.0
-1 0
-2 C
-C C 1.0
-2 0
-C C 2.0
-2 3
-Hg C 0
-Fe C 0
-3 C
-C C 2.0
-3 2
-C H 1.0
-3 4
-C C 1.0
-3 5
-Fe C 0
-4 H
-H C 1.0
-4 3
-5 C
-C C 1.0
-5 3
-C H 1.0
-5 6
-C C 2.0
-5 7
-Fe C 0
-6 H
-H C 1.0
-6 5
-7 C
-C C 1.0
-7 0
-C C 2.0
-7 5
-C H 1.0
-7 8
-Fe C 0
-8 H
-H C 1.0
-8 7
-<rdkit.Chem.rdchem.Mol object at 0x1b9f5be20>
-0 H
-H C 1.0
-0 1
-1 C
-C H 1.0
-1 0
-C C 1.0
-1 2
-C C 1.0
-1 8
-Fe C 0
-2 C
-C C 1.0
-2 1
-C H 1.0
-2 3
-C C 2.0
-2 4
-Fe C 0
-3 H
-H C 1.0
-3 2
-4 C
-C C 2.0
-4 2
-C H 1.0
-4 5
-C C 1.0
-4 6
-Fe C 0
-5 H
-H C 1.0
-5 4
-6 C
-C C 1.0
-6 4
-C H 1.0
-6 7
-C C 2.0
-6 8
-Fe C 0
-7 H
-H C 1.0
-7 6
-8 C
-C C 1.0
-8 1
-C C 2.0
-8 6
-C H 1.0
-8 9
-Fe C 0
-9 H
-H C 1.0
-9 8
-<rdkit.Chem.rdchem.Mol object at 0x1ba97ff40>
-0 Cl
-Hg Cl 0
-<rdkit.Chem.rdchem.Mol object at 0x1b9f673a0>
+ligand.formula='H4-C5' smiles='[H]C1=[C-][C-]([H])C([H])=C1[H]'
+<rdkit.Chem.rdchem.Mol object at 0x1b72d0040>
+ligand.formula='H5-C5' smiles='[H]C1=C([H])[C-]([H])C([H])=C1[H]'
+<rdkit.Chem.rdchem.Mol object at 0x1b4b02380>
+ligand.formula='Cl' smiles='[Cl-]'
+<rdkit.Chem.rdchem.Mol object at 0x1b654dc60>
 
-Total execution time for Charge Assignment: 0.28 seconds
+Total execution time for Charge Assignment: 0.27 seconds
 Charge Assignment successfully finished.
 
-coord_group=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 2
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 2
----------------------------------------------------
-]
-self.coord_nr=4
-Cl [1.3562608, -0.0638992, 5.1197601]
-Cl [2.7576338000000002, -3.8316994000000006, 5.1099833]
-Cl [3.2896384000000003, -1.1564794000000003, 1.8108721]
-Cl [4.8684929, -0.5616564000000004, 5.7432997]
-symbols=['Hg', 'Cl', 'Cl', 'Cl', 'Cl']
-positions=[[3.3561142, -1.7460605999999999, 4.0823379], [1.3562608, -0.0638992, 5.1197601], [2.7576338000000002, -3.8316994000000006, 5.1099833], [3.2896384000000003, -1.1564794000000003, 1.8108721], [4.8684929, -0.5616564000000004, 5.7432997]]
-4
-[[1, 2], [1, 3], [1, 4], [1, 5]]
-Hg [3.3561142, -1.7460605999999999, 4.0823379]
-Cl [1.3562608, -0.0638992, 5.1197601]
-Cl [2.7576338000000002, -3.8316994000000006, 5.1099833]
-Cl [3.2896384000000003, -1.1564794000000003, 1.8108721]
-Cl [4.8684929, -0.5616564000000004, 5.7432997]
-
-The number of coordinating points (including the mid point of haptic ligands) : 4
-{'Tetrahedral': 1.839, 'Square planar': 29.907, 'Seesaw': 7.15}
-The most likely geometry : 'Tetrahedral' with deviation value 1.839
-The type of hapticity : []
-
-self.coord_geometry='Tetrahedral' self.geom_deviation=1.839
-[1.792, 1.381, 1.328, 1.519]
-1.505
-self.rel_metal_radius=1.14
-coord_group=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 2
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 2
----------------------------------------------------
-]
-self.coord_nr=4
-Cl [3.4671199, 3.2061439, 5.7530764]
-Cl [2.9351153, 0.5309238, 9.0521877]
-Cl [1.3562608, -0.0638992, 5.1197601]
-Cl [4.8684929, -0.5616564000000004, 5.7432997]
-symbols=['Hg', 'Cl', 'Cl', 'Cl', 'Cl']
-positions=[[2.8686395, 1.120505, 6.7807219], [3.4671199, 3.2061439, 5.7530764], [2.9351153, 0.5309238, 9.0521877], [1.3562608, -0.0638992, 5.1197601], [4.8684929, -0.5616564000000004, 5.7432997]]
-4
-[[1, 2], [1, 3], [1, 4], [1, 5]]
-Hg [2.8686395, 1.120505, 6.7807219]
-Cl [3.4671199, 3.2061439, 5.7530764]
-Cl [2.9351153, 0.5309238, 9.0521877]
-Cl [1.3562608, -0.0638992, 5.1197601]
-Cl [4.8684929, -0.5616564000000004, 5.7432997]
-
-The number of coordinating points (including the mid point of haptic ligands) : 4
-{'Tetrahedral': 1.839, 'Square planar': 29.907, 'Seesaw': 7.15}
-The most likely geometry : 'Tetrahedral' with deviation value 1.839
-The type of hapticity : []
-
-self.coord_geometry='Tetrahedral' self.geom_deviation=1.839
-[1.381, 1.328, 1.519, 1.792]
-1.505
-self.rel_metal_radius=1.14
-GROUP.SPLIT_GROUP: conn_idx=[0]
-GROUP.SPLIT_GROUP: conn_labels=['C']
-GROUP.SPLIT_GROUP: conn_coord=[[6.1022008, 2.0607668, 3.3610307]]
-GROUP.SPLIT_GROUP: conn_radii=[0.73]
-blocklist=[[0]]
-GROUP.SPLIT_GROUP: block=[0]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 9
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  C
-ADD_ATOM: evaluating apos=array([6.1022008, 2.0607668, 3.3610307]) and tgt.coord=[6.4998052, 2.1910413, 5.3595078]
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 9
-ADD_ATOM: site= 0
-ADD_ATOM: target ligand atom  C
-ADD_ATOM: evaluating apos=array([6.1022008, 2.0607668, 3.3610307]) and tgt.coord=[6.4998052, 2.1910413, 5.3595078]
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-coord_group=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = C
- Has Adjacency Matrix         = YES
- Origin                       = split_group
- Number of Metals             = 2
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-]
-self.coord_nr=2
-C [6.1022008, 2.0607668, 3.3610307]
-Cl [6.985123, 2.3016164, 7.6030555]
-symbols=['Hg', 'C', 'Cl']
-positions=[[6.4998052, 2.1910413, 5.3595078], [6.1022008, 2.0607668, 3.3610307], [6.985123, 2.3016164, 7.6030555]]
-2
-[[1, 2], [1, 3]]
-Hg [6.4998052, 2.1910413, 5.3595078]
-C [6.1022008, 2.0607668, 3.3610307]
-Cl [6.985123, 2.3016164, 7.6030555]
-
-The number of coordinating points (including the mid point of haptic ligands) : 2
-{'Linear': 0.12, 'Bent (V-shape, 109.47°)': 13.912, 'Bent (L-shape, 90°)': 24.491}
-The most likely geometry : 'Linear' with deviation value 0.12
-The type of hapticity : []
-
-self.coord_geometry='Linear' self.geom_deviation=0.12
-[1.312, 1.278]
-1.295
-self.rel_metal_radius=0.981
-coord_group=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 5
- Formula                      = C5
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 5
- Formula                      = C5
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 2
----------------------------------------------------
-]
-self.coord_nr=2
-group.haptic_type=['h5-Cp']
-[[8.4662071, 4.3093526, 1.5686258], [8.4177716, 3.6384001, 0.3649988], [9.0069, 2.4157695, 0.5757422], [9.425084, 2.3344473, 1.9879399], [9.061447600000001, 3.5520773, 2.5593369]]
-[8.8754821 3.2500094 1.4113287]
-mid point of group.haptic_type=['h5-Cp'] [8.8754821 3.2500094 1.4113287]
-group.haptic_type=['h5-Cp']
-[[6.1022008, 2.0607668, 3.3610307], [5.5104028, 3.0110239, 2.5441286], [5.3684013, 2.5137605, 1.2025407], [5.8997816, 1.2250349, 1.2351299], [6.3650269, 0.9240044, 2.5495601]]
-[5.8491627 1.9469181 2.178478 ]
-mid point of group.haptic_type=['h5-Cp'] [5.8491627 1.9469181 2.178478 ]
-symbols=['Fe', "['h5-Cp']", "['h5-Cp']"]
-positions=[[7.3654285, 2.5762879, 1.7854525], [8.8754821, 3.2500094, 1.4113287], [5.8491627, 1.9469181, 2.178478]]
-2
-[[1, 2], [1, 3]]
-Fe [7.3654285, 2.5762879, 1.7854525]
-['h5-Cp'] [8.8754821, 3.2500094, 1.4113287]
-['h5-Cp'] [5.8491627, 1.9469181, 2.178478]
-
-The number of coordinating points (including the mid point of haptic ligands) : 2
-{'Linear': 0.007, 'Bent (V-shape, 109.47°)': 13.717, 'Bent (L-shape, 90°)': 24.293}
-The most likely geometry : 'Linear' with deviation value 0.007
-The type of hapticity : [['h5-Cp'], ['h5-Cp']]
-
-self.coord_geometry='Linear' self.geom_deviation=0.007
-[0.965, 0.958]
-0.962
-self.rel_metal_radius=0.729
-GROUP.SPLIT_GROUP: conn_idx=[1]
-GROUP.SPLIT_GROUP: conn_labels=['C']
-GROUP.SPLIT_GROUP: conn_coord=[[-2.7651809, 6.6251757, 7.5020291]]
-GROUP.SPLIT_GROUP: conn_radii=[0.73]
-blocklist=[[0]]
-GROUP.SPLIT_GROUP: block=[0]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 9
-ADD_ATOM: site= 2
-ADD_ATOM: target ligand atom  C
-ADD_ATOM: evaluating apos=array([-2.7651809,  6.6251757,  7.5020291]) and tgt.coord=[-3.1627853000000004, 6.4949012, 5.503552]
-ADD_ATOM: Chosen Metal index None. H is added at site 2
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 9
-ADD_ATOM: site= 2
-ADD_ATOM: target ligand atom  C
-ADD_ATOM: evaluating apos=array([-2.7651809,  6.6251757,  7.5020291]) and tgt.coord=[-3.1627853000000004, 6.4949012, 5.503552]
-ADD_ATOM: Chosen Metal index None. H is added at site 2
-coord_group=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = C
- Has Adjacency Matrix         = YES
- Origin                       = split_group
- Number of Metals             = 2
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-]
-self.coord_nr=2
-C [-2.7651809, 6.6251757, 7.5020291]
-Cl [-3.6481031, 6.3843261, 3.2600042]
-symbols=['Hg', 'C', 'Cl']
-positions=[[-3.1627853000000004, 6.4949012, 5.503552], [-2.7651809, 6.6251757, 7.5020291], [-3.6481031, 6.3843261, 3.2600042]]
-2
-[[1, 2], [1, 3]]
-Hg [-3.1627853000000004, 6.4949012, 5.503552]
-C [-2.7651809, 6.6251757, 7.5020291]
-Cl [-3.6481031, 6.3843261, 3.2600042]
-
-The number of coordinating points (including the mid point of haptic ligands) : 2
-{'Linear': 0.12, 'Bent (V-shape, 109.47°)': 13.912, 'Bent (L-shape, 90°)': 24.491}
-The most likely geometry : 'Linear' with deviation value 0.12
-The type of hapticity : []
-
-self.coord_geometry='Linear' self.geom_deviation=0.12
-[1.312, 1.278]
-1.295
-self.rel_metal_radius=0.981
-coord_group=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 5
- Formula                      = C5
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 2
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 5
- Formula                      = C5
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-]
-self.coord_nr=2
-group.haptic_type=['h5-Cp']
-[[-3.028007, 7.7619381, 8.3134996], [-2.7651809, 6.6251757, 7.5020291], [-2.1733829, 5.6749186, 8.3189312], [-2.0313814, 6.1721819, 9.660519], [-2.5627616, 7.4609076, 9.6279299]]
-[-2.5121428  6.7390244  8.6845818]
-mid point of group.haptic_type=['h5-Cp'] [-2.5121428  6.7390244  8.6845818]
-group.haptic_type=['h5-Cp']
-[[-5.0807517, 5.0475424, 10.4980609], [-5.66988, 6.2701729, 10.2873176], [-6.088064, 6.3514951, 8.8751198], [-5.7244276, 5.1338652, 8.3037229], [-5.1291871, 4.3765899, 9.2944339]]
-[-5.5384621  5.4359331  9.451731 ]
-mid point of group.haptic_type=['h5-Cp'] [-5.5384621  5.4359331  9.451731 ]
-symbols=['Fe', "['h5-Cp']", "['h5-Cp']"]
-positions=[[-4.028408600000001, 6.1096545, 9.0776072], [-2.5121428, 6.7390244, 8.6845818], [-5.5384621, 5.4359331, 9.451731]]
-2
-[[1, 2], [1, 3]]
-Fe [-4.028408600000001, 6.1096545, 9.0776072]
-['h5-Cp'] [-2.5121428, 6.7390244, 8.6845818]
-['h5-Cp'] [-5.5384621, 5.4359331, 9.451731]
-
-The number of coordinating points (including the mid point of haptic ligands) : 2
-{'Linear': 0.007, 'Bent (V-shape, 109.47°)': 13.717, 'Bent (L-shape, 90°)': 24.293}
-The most likely geometry : 'Linear' with deviation value 0.007
-The type of hapticity : [['h5-Cp'], ['h5-Cp']]
-
-self.coord_geometry='Linear' self.geom_deviation=0.007
-[0.958, 0.965]
-0.962
-self.rel_metal_radius=0.729
-
-Total execution time for Spin Assignment: 0.44 seconds
+#########################################
+       Assigning Spin multiplicity       
+#########################################
+GET_SPIN: Spin multiplicity of the metal Hg is assigned as 1
+GET_SPIN: Spin multiplicity of the metal Hg is assigned as 1
+GET_SPIN: Spin multiplicity of the complex Cl6-Hg2 is assigned as 1
+
+GET_SPIN: Spin multiplicity of the metal Hg is assigned as 1
+GENERATE_feature_vector: Fe
+GENERATE_feature_vector: elem_nr=26 m_ox=3.0 valence_elec=5.0
+GENERATE_feature_vector: metal.coord_nr=2 metal.coord_geometry='Linear' geom_nr=0
+GENERATE_feature_vector: metal.rel_metal_radius=0.729
+GENERATE_feature_vector: hapticity=1
+GENERATE_feature_vector: feature=array([[26.   ,  3.   ,  5.   ,  2.   ,  0.   ,  0.729,  1.   ]])
+ASSIGN_SPIN_METAL: Spin multiplicity of the metal Fe is predicted as 2 using Random Forest model
+GET_SPIN: Spin multiplicity of the metal Fe is assigned as 2
+GET_SPIN: Spin multiplicity of the complex H9-C10-Cl-Fe-Hg is assigned as 2
+
+GET_SPIN: Spin multiplicity of the metal Hg is assigned as 1
+GENERATE_feature_vector: Fe
+GENERATE_feature_vector: elem_nr=26 m_ox=3.0 valence_elec=5.0
+GENERATE_feature_vector: metal.coord_nr=2 metal.coord_geometry='Linear' geom_nr=0
+GENERATE_feature_vector: metal.rel_metal_radius=0.729
+GENERATE_feature_vector: hapticity=1
+GENERATE_feature_vector: feature=array([[26.   ,  3.   ,  5.   ,  2.   ,  0.   ,  0.729,  1.   ]])
+ASSIGN_SPIN_METAL: Spin multiplicity of the metal Fe is predicted as 2 using Random Forest model
+GET_SPIN: Spin multiplicity of the metal Fe is assigned as 2
+GET_SPIN: Spin multiplicity of the complex H9-C10-Cl-Fe-Hg is assigned as 2
+
+
+Total execution time for Spin Assignment: 0.39 seconds
 SAVING cell2mol CELL object to /Users/ycho/cell2mol/cell2mol/test/BACZUB/Cell_BACZUB.cell
diff --git a/cell2mol/test/INOVAL/dev_update/Cell_INOVAL.cell b/cell2mol/test/INOVAL/Cell_INOVAL.cell
similarity index 93%
rename from cell2mol/test/INOVAL/dev_update/Cell_INOVAL.cell
rename to cell2mol/test/INOVAL/Cell_INOVAL.cell
index 56c1fd4f5..fc94d6598 100644
Binary files a/cell2mol/test/INOVAL/dev_update/Cell_INOVAL.cell and b/cell2mol/test/INOVAL/Cell_INOVAL.cell differ
diff --git a/cell2mol/test/INOVAL/dev_update/Ref_Cell_INOVAL.cell b/cell2mol/test/INOVAL/Ref_Cell_INOVAL.cell
similarity index 80%
rename from cell2mol/test/INOVAL/dev_update/Ref_Cell_INOVAL.cell
rename to cell2mol/test/INOVAL/Ref_Cell_INOVAL.cell
index ac102bc4b..3f6c7d3a5 100644
Binary files a/cell2mol/test/INOVAL/dev_update/Ref_Cell_INOVAL.cell and b/cell2mol/test/INOVAL/Ref_Cell_INOVAL.cell differ
diff --git a/cell2mol/test/INOVAL/cell2mol.out b/cell2mol/test/INOVAL/cell2mol.out
new file mode 100644
index 000000000..424437432
--- /dev/null
+++ b/cell2mol/test/INOVAL/cell2mol.out
@@ -0,0 +1,461 @@
+cell2mol version 2.0
+INITIATING cell object from info path: INOVAL.info
+Debug level: 1
+#########################################
+  GETREFS: Generate reference molecules  
+#########################################
+GETREFS: found 9 reference molecules
+GETREFS: ['H2-O-Cl3-Fe', 'H10-C4-O', 'Cl6-Fe2', 'H10-C4-O', 'H2-O-Cl3-Fe', 'H36-C16-N', 'H36-C16-N', 'H36-C16-N', 'H36-C16-N']
+GETREFS: [------------- Cell2mol MOLECULE Object --------------
+ Version                      = 0.1
+ Type                         = specie
+ Sub-Type                     = molecule
+ Number of Atoms              = 7
+ Formula                      = H2-O-Cl3-Fe
+ Has Adjacency Matrix         = YES
+ Number of Ligands            = 4
+ Number of Metals             = 1
+---------------------------------------------------
+, ------------- Cell2mol MOLECULE Object --------------
+ Version                      = 0.1
+ Type                         = specie
+ Sub-Type                     = molecule
+ Number of Atoms              = 15
+ Formula                      = H10-C4-O
+ Has Adjacency Matrix         = YES
+---------------------------------------------------
+, ------------- Cell2mol MOLECULE Object --------------
+ Version                      = 0.1
+ Type                         = specie
+ Sub-Type                     = molecule
+ Number of Atoms              = 8
+ Formula                      = Cl6-Fe2
+ Has Adjacency Matrix         = YES
+ Number of Ligands            = 6
+ Number of Metals             = 2
+---------------------------------------------------
+, ------------- Cell2mol MOLECULE Object --------------
+ Version                      = 0.1
+ Type                         = specie
+ Sub-Type                     = molecule
+ Number of Atoms              = 15
+ Formula                      = H10-C4-O
+ Has Adjacency Matrix         = YES
+---------------------------------------------------
+, ------------- Cell2mol MOLECULE Object --------------
+ Version                      = 0.1
+ Type                         = specie
+ Sub-Type                     = molecule
+ Number of Atoms              = 7
+ Formula                      = H2-O-Cl3-Fe
+ Has Adjacency Matrix         = YES
+ Number of Ligands            = 4
+ Number of Metals             = 1
+---------------------------------------------------
+, ------------- Cell2mol MOLECULE Object --------------
+ Version                      = 0.1
+ Type                         = specie
+ Sub-Type                     = molecule
+ Number of Atoms              = 53
+ Formula                      = H36-C16-N
+ Has Adjacency Matrix         = YES
+---------------------------------------------------
+, ------------- Cell2mol MOLECULE Object --------------
+ Version                      = 0.1
+ Type                         = specie
+ Sub-Type                     = molecule
+ Number of Atoms              = 53
+ Formula                      = H36-C16-N
+ Has Adjacency Matrix         = YES
+---------------------------------------------------
+, ------------- Cell2mol MOLECULE Object --------------
+ Version                      = 0.1
+ Type                         = specie
+ Sub-Type                     = molecule
+ Number of Atoms              = 53
+ Formula                      = H36-C16-N
+ Has Adjacency Matrix         = YES
+---------------------------------------------------
+, ------------- Cell2mol MOLECULE Object --------------
+ Version                      = 0.1
+ Type                         = specie
+ Sub-Type                     = molecule
+ Number of Atoms              = 53
+ Formula                      = H36-C16-N
+ Has Adjacency Matrix         = YES
+---------------------------------------------------
+]
+GETREFS: working with H2-O-Cl3-Fe
+
+LIGAND.SPLIT_LIGAND: splitting H2-O into groups
+Entering COORD_CORR_NONHAPTIC:
+	Coordinating atom label=O with mconnec=1, group index 0
+	evaluating coordination with metal Fe
+	connectivity verified for atom O with ligand index 0
+LIGAND.SPLIT_LIGAND: found groups ['O']
+
+LIGAND.SPLIT_LIGAND: splitting Cl into groups
+Entering COORD_CORR_NONHAPTIC:
+	Coordinating atom label=Cl with mconnec=1, group index 0
+	evaluating coordination with metal Fe
+	connectivity verified for atom Cl with ligand index 0
+LIGAND.SPLIT_LIGAND: found groups ['Cl']
+
+LIGAND.SPLIT_LIGAND: splitting Cl into groups
+Entering COORD_CORR_NONHAPTIC:
+	Coordinating atom label=Cl with mconnec=1, group index 0
+	evaluating coordination with metal Fe
+	connectivity verified for atom Cl with ligand index 0
+LIGAND.SPLIT_LIGAND: found groups ['Cl']
+
+LIGAND.SPLIT_LIGAND: splitting Cl into groups
+Entering COORD_CORR_NONHAPTIC:
+	Coordinating atom label=Cl with mconnec=1, group index 0
+	evaluating coordination with metal Fe
+	connectivity verified for atom Cl with ligand index 0
+LIGAND.SPLIT_LIGAND: found groups ['Cl']
+LIGAND.Get_denticity: final connectivity of ligand H2-O is 1
+LIGAND.Get_denticity: final connectivity of ligand Cl is 1
+LIGAND.Get_denticity: final connectivity of ligand Cl is 1
+LIGAND.Get_denticity: final connectivity of ligand Cl is 1
+
+METAL.Get_coord_geometry: Fe
+METAL.Get_coord_geometry: coord_nr=4
+DEFINE_coordination_geometry: The most likely geometry is 'Tetrahedral' with deviation value 0.943
+GETREFS: working with H10-C4-O
+GETREFS: working with Cl6-Fe2
+
+LIGAND.SPLIT_LIGAND: splitting Cl into groups
+Entering COORD_CORR_NONHAPTIC:
+	Coordinating atom label=Cl with mconnec=1, group index 0
+	evaluating coordination with metal Fe
+	connectivity verified for atom Cl with ligand index 0
+LIGAND.SPLIT_LIGAND: found groups ['Cl']
+
+LIGAND.SPLIT_LIGAND: splitting Cl into groups
+Entering COORD_CORR_NONHAPTIC:
+	Coordinating atom label=Cl with mconnec=2, group index 0
+	evaluating coordination with metal Fe
+	connectivity verified for atom Cl with ligand index 0
+	evaluating coordination with metal Fe
+	connectivity verified for atom Cl with ligand index 0
+LIGAND.SPLIT_LIGAND: found groups ['Cl']
+
+LIGAND.SPLIT_LIGAND: splitting Cl into groups
+Entering COORD_CORR_NONHAPTIC:
+	Coordinating atom label=Cl with mconnec=1, group index 0
+	evaluating coordination with metal Fe
+	connectivity verified for atom Cl with ligand index 0
+LIGAND.SPLIT_LIGAND: found groups ['Cl']
+
+LIGAND.SPLIT_LIGAND: splitting Cl into groups
+Entering COORD_CORR_NONHAPTIC:
+	Coordinating atom label=Cl with mconnec=1, group index 0
+	evaluating coordination with metal Fe
+	connectivity verified for atom Cl with ligand index 0
+LIGAND.SPLIT_LIGAND: found groups ['Cl']
+
+LIGAND.SPLIT_LIGAND: splitting Cl into groups
+Entering COORD_CORR_NONHAPTIC:
+	Coordinating atom label=Cl with mconnec=2, group index 0
+	evaluating coordination with metal Fe
+	connectivity verified for atom Cl with ligand index 0
+	evaluating coordination with metal Fe
+	connectivity verified for atom Cl with ligand index 0
+LIGAND.SPLIT_LIGAND: found groups ['Cl']
+
+LIGAND.SPLIT_LIGAND: splitting Cl into groups
+Entering COORD_CORR_NONHAPTIC:
+	Coordinating atom label=Cl with mconnec=1, group index 0
+	evaluating coordination with metal Fe
+	connectivity verified for atom Cl with ligand index 0
+LIGAND.SPLIT_LIGAND: found groups ['Cl']
+LIGAND.Get_denticity: final connectivity of ligand Cl is 1
+LIGAND.Get_denticity: final connectivity of ligand Cl is 2
+LIGAND.Get_denticity: final connectivity of ligand Cl is 1
+LIGAND.Get_denticity: final connectivity of ligand Cl is 1
+LIGAND.Get_denticity: final connectivity of ligand Cl is 2
+LIGAND.Get_denticity: final connectivity of ligand Cl is 1
+
+METAL.Get_coord_geometry: Fe
+METAL.Get_coord_geometry: coord_nr=4
+DEFINE_coordination_geometry: The most likely geometry is 'Tetrahedral' with deviation value 0.745
+
+METAL.Get_coord_geometry: Fe
+METAL.Get_coord_geometry: coord_nr=4
+DEFINE_coordination_geometry: The most likely geometry is 'Tetrahedral' with deviation value 0.745
+GETREFS: working with H10-C4-O
+GETREFS: working with H2-O-Cl3-Fe
+
+LIGAND.SPLIT_LIGAND: splitting H2-O into groups
+Entering COORD_CORR_NONHAPTIC:
+	Coordinating atom label=O with mconnec=1, group index 0
+	evaluating coordination with metal Fe
+	connectivity verified for atom O with ligand index 0
+LIGAND.SPLIT_LIGAND: found groups ['O']
+
+LIGAND.SPLIT_LIGAND: splitting Cl into groups
+Entering COORD_CORR_NONHAPTIC:
+	Coordinating atom label=Cl with mconnec=1, group index 0
+	evaluating coordination with metal Fe
+	connectivity verified for atom Cl with ligand index 0
+LIGAND.SPLIT_LIGAND: found groups ['Cl']
+
+LIGAND.SPLIT_LIGAND: splitting Cl into groups
+Entering COORD_CORR_NONHAPTIC:
+	Coordinating atom label=Cl with mconnec=1, group index 0
+	evaluating coordination with metal Fe
+	connectivity verified for atom Cl with ligand index 0
+LIGAND.SPLIT_LIGAND: found groups ['Cl']
+
+LIGAND.SPLIT_LIGAND: splitting Cl into groups
+Entering COORD_CORR_NONHAPTIC:
+	Coordinating atom label=Cl with mconnec=1, group index 0
+	evaluating coordination with metal Fe
+	connectivity verified for atom Cl with ligand index 0
+LIGAND.SPLIT_LIGAND: found groups ['Cl']
+LIGAND.Get_denticity: final connectivity of ligand H2-O is 1
+LIGAND.Get_denticity: final connectivity of ligand Cl is 1
+LIGAND.Get_denticity: final connectivity of ligand Cl is 1
+LIGAND.Get_denticity: final connectivity of ligand Cl is 1
+
+METAL.Get_coord_geometry: Fe
+METAL.Get_coord_geometry: coord_nr=4
+DEFINE_coordination_geometry: The most likely geometry is 'Tetrahedral' with deviation value 0.943
+GETREFS: working with H36-C16-N
+GETREFS: working with H36-C16-N
+GETREFS: working with H36-C16-N
+GETREFS: working with H36-C16-N
+SAVING cell2mol CELL object to /Users/ycho/cell2mol/cell2mol/test/INOVAL/Ref_Cell_INOVAL.cell
+ENTERING cell2mol with debug=1
+CLASSIFY_FRAGMENTS. 39 Blocks sorted as (Molec, Frag, H): 1 22 16
+
+##############################################
+FRAG_RECONSTRUCT. 22 molecules submitted to SEQUENTIAL with Heavy
+##############################################
+FRAG_RECONSTRUCT. 0 molecules and 8 fragments out of SEQUENTIAL with Heavy
+FRAG_RECONSTRUCT. 24 fragments submitted to sequential with All
+FINISHED succesfully
+finalmols=[------------- Cell2mol MOLECULE Object --------------
+ Version                      = 0.1
+ Type                         = specie
+ Sub-Type                     = molecule
+ Number of Atoms              = 15
+ Formula                      = H10-C4-O
+ Has Adjacency Matrix         = YES
+---------------------------------------------------
+, ------------- Cell2mol MOLECULE Object --------------
+ Version                      = 0.1
+ Type                         = specie
+ Sub-Type                     = molecule
+ Number of Atoms              = 7
+ Formula                      = H2-O-Cl3-Fe
+ Has Adjacency Matrix         = YES
+ Number of Ligands            = 4
+ Number of Metals             = 1
+---------------------------------------------------
+, ------------- Cell2mol MOLECULE Object --------------
+ Version                      = 0.1
+ Type                         = specie
+ Sub-Type                     = molecule
+ Number of Atoms              = 15
+ Formula                      = H10-C4-O
+ Has Adjacency Matrix         = YES
+---------------------------------------------------
+, ------------- Cell2mol MOLECULE Object --------------
+ Version                      = 0.1
+ Type                         = specie
+ Sub-Type                     = molecule
+ Number of Atoms              = 7
+ Formula                      = H2-O-Cl3-Fe
+ Has Adjacency Matrix         = YES
+ Number of Ligands            = 4
+ Number of Metals             = 1
+---------------------------------------------------
+, ------------- Cell2mol MOLECULE Object --------------
+ Version                      = 0.1
+ Type                         = specie
+ Sub-Type                     = molecule
+ Number of Atoms              = 53
+ Formula                      = H36-C16-N
+ Has Adjacency Matrix         = YES
+---------------------------------------------------
+, ------------- Cell2mol MOLECULE Object --------------
+ Version                      = 0.1
+ Type                         = specie
+ Sub-Type                     = molecule
+ Number of Atoms              = 53
+ Formula                      = H36-C16-N
+ Has Adjacency Matrix         = YES
+---------------------------------------------------
+, ------------- Cell2mol MOLECULE Object --------------
+ Version                      = 0.1
+ Type                         = specie
+ Sub-Type                     = molecule
+ Number of Atoms              = 53
+ Formula                      = H36-C16-N
+ Has Adjacency Matrix         = YES
+---------------------------------------------------
+, ------------- Cell2mol MOLECULE Object --------------
+ Version                      = 0.1
+ Type                         = specie
+ Sub-Type                     = molecule
+ Number of Atoms              = 53
+ Formula                      = H36-C16-N
+ Has Adjacency Matrix         = YES
+---------------------------------------------------
+]
+remfrag=[]
+FRAG_RECONSTRUCT. No remaining Molecules after Hydrogen reconstruction
+
+Cell Reconstruction Finished Normally. Total execution time: 5.65 seconds
+Getting unique species in cell
+6 Species (Metal or Ligand or Molecules) to Characterize
+CREATED EMPTY PROTONATION ------------- Cell2mol Protonation ----------------
+ Status                          = True
+ Labels                          = ['O', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H']
+ Type                            = Empty
+ Atoms added in positions        = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
+ Atoms blocked (no atoms added)  = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
+---------------------------------------------------
+
+CREATED EMPTY PROTONATION ------------- Cell2mol Protonation ----------------
+ Status                          = True
+ Labels                          = ['N', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H']
+ Type                            = Empty
+ Atoms added in positions        = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
+ Atoms blocked (no atoms added)  = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
+---------------------------------------------------
+
+
+FINAL Charge Distribution: [[-1, -1, -1, -1, -1, -1, 2, 2, 0, 0, -1, -1, -1, 2, 0, 0, -1, -1, -1, 2, 1, 1, 1, 1]]
+
+#########################################
+Assigning Charges and Preparing Molecules
+#########################################
+CREATED EMPTY PROTONATION ------------- Cell2mol Protonation ----------------
+ Status                          = True
+ Labels                          = ['O', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H']
+ Type                            = Empty
+ Atoms added in positions        = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
+ Atoms blocked (no atoms added)  = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
+---------------------------------------------------
+
+CREATED EMPTY PROTONATION ------------- Cell2mol Protonation ----------------
+ Status                          = True
+ Labels                          = ['O', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H']
+ Type                            = Empty
+ Atoms added in positions        = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
+ Atoms blocked (no atoms added)  = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
+---------------------------------------------------
+
+CREATED EMPTY PROTONATION ------------- Cell2mol Protonation ----------------
+ Status                          = True
+ Labels                          = ['N', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H']
+ Type                            = Empty
+ Atoms added in positions        = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
+ Atoms blocked (no atoms added)  = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
+---------------------------------------------------
+
+CREATED EMPTY PROTONATION ------------- Cell2mol Protonation ----------------
+ Status                          = True
+ Labels                          = ['N', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H']
+ Type                            = Empty
+ Atoms added in positions        = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
+ Atoms blocked (no atoms added)  = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
+---------------------------------------------------
+
+CREATED EMPTY PROTONATION ------------- Cell2mol Protonation ----------------
+ Status                          = True
+ Labels                          = ['N', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H']
+ Type                            = Empty
+ Atoms added in positions        = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
+ Atoms blocked (no atoms added)  = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
+---------------------------------------------------
+
+CREATED EMPTY PROTONATION ------------- Cell2mol Protonation ----------------
+ Status                          = True
+ Labels                          = ['N', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H']
+ Type                            = Empty
+ Atoms added in positions        = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
+ Atoms blocked (no atoms added)  = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
+---------------------------------------------------
+
+CELL.CREATE_BONDS: Creating Bonds for molecule Cl6-Fe2
+CREATE_bonds_specie: specie.formula='Cl', specie.subtype='ligand'
+	NO BONDS CREATED for Cl due to no bonds in ligand RDKit object
+CREATE_bonds_specie: specie.formula='Cl', specie.subtype='ligand'
+	NO BONDS CREATED for Cl due to no bonds in ligand RDKit object
+CREATE_bonds_specie: specie.formula='Cl', specie.subtype='ligand'
+	NO BONDS CREATED for Cl due to no bonds in ligand RDKit object
+CREATE_bonds_specie: specie.formula='Cl', specie.subtype='ligand'
+	NO BONDS CREATED for Cl due to no bonds in ligand RDKit object
+CREATE_bonds_specie: specie.formula='Cl', specie.subtype='ligand'
+	NO BONDS CREATED for Cl due to no bonds in ligand RDKit object
+CREATE_bonds_specie: specie.formula='Cl', specie.subtype='ligand'
+	NO BONDS CREATED for Cl due to no bonds in ligand RDKit object
+CELL.CREATE_BONDS: Creating Metal-Metal Bonds for molecule Cl6-Fe2
+CELL.CREATE_BONDS: Creating Bonds for molecule H10-C4-O
+CREATE_bonds_specie: specie.formula='H10-C4-O', specie.subtype='molecule'
+CELL.CREATE_BONDS: Creating Bonds for molecule H2-O-Cl3-Fe
+CREATE_bonds_specie: specie.formula='H2-O', specie.subtype='ligand'
+CREATE_bonds_specie: specie.formula='Cl', specie.subtype='ligand'
+	NO BONDS CREATED for Cl due to no bonds in ligand RDKit object
+CREATE_bonds_specie: specie.formula='Cl', specie.subtype='ligand'
+	NO BONDS CREATED for Cl due to no bonds in ligand RDKit object
+CREATE_bonds_specie: specie.formula='Cl', specie.subtype='ligand'
+	NO BONDS CREATED for Cl due to no bonds in ligand RDKit object
+CELL.CREATE_BONDS: Creating Bonds for molecule H10-C4-O
+CREATE_bonds_specie: specie.formula='H10-C4-O', specie.subtype='molecule'
+CELL.CREATE_BONDS: Creating Bonds for molecule H2-O-Cl3-Fe
+CREATE_bonds_specie: specie.formula='H2-O', specie.subtype='ligand'
+CREATE_bonds_specie: specie.formula='Cl', specie.subtype='ligand'
+	NO BONDS CREATED for Cl due to no bonds in ligand RDKit object
+CREATE_bonds_specie: specie.formula='Cl', specie.subtype='ligand'
+	NO BONDS CREATED for Cl due to no bonds in ligand RDKit object
+CREATE_bonds_specie: specie.formula='Cl', specie.subtype='ligand'
+	NO BONDS CREATED for Cl due to no bonds in ligand RDKit object
+CELL.CREATE_BONDS: Creating Bonds for molecule H36-C16-N
+CREATE_bonds_specie: specie.formula='H36-C16-N', specie.subtype='molecule'
+CELL.CREATE_BONDS: Creating Bonds for molecule H36-C16-N
+CREATE_bonds_specie: specie.formula='H36-C16-N', specie.subtype='molecule'
+CELL.CREATE_BONDS: Creating Bonds for molecule H36-C16-N
+CREATE_bonds_specie: specie.formula='H36-C16-N', specie.subtype='molecule'
+CELL.CREATE_BONDS: Creating Bonds for molecule H36-C16-N
+CREATE_bonds_specie: specie.formula='H36-C16-N', specie.subtype='molecule'
+
+Total execution time for Charge Assignment: 0.21 seconds
+Charge Assignment successfully finished.
+
+#########################################
+       Assigning Spin multiplicity       
+#########################################
+ASSIGN_SPIN_METAL: Spin multiplicity of the metal Fe is predicted as 5 using Random Forest model
+GET_SPIN: Spin multiplicity of the metal Fe is assigned as 5
+ASSIGN_SPIN_METAL: Spin multiplicity of the metal Fe is predicted as 5 using Random Forest model
+GET_SPIN: Spin multiplicity of the metal Fe is assigned as 5
+GET_SPIN: Spin multiplicity of the complex Cl6-Fe2 is assigned as None
+
+GET_SPIN: Spin multiplicity of the complex H10-C4-O is assigned as 1
+
+ASSIGN_SPIN_METAL: Spin multiplicity of the metal Fe is predicted as 5 using Random Forest model
+GET_SPIN: Spin multiplicity of the metal Fe is assigned as 5
+GET_SPIN: Spin multiplicity of the complex H2-O-Cl3-Fe is assigned as 5
+
+GET_SPIN: Spin multiplicity of the complex H10-C4-O is assigned as 1
+
+ASSIGN_SPIN_METAL: Spin multiplicity of the metal Fe is predicted as 5 using Random Forest model
+GET_SPIN: Spin multiplicity of the metal Fe is assigned as 5
+GET_SPIN: Spin multiplicity of the complex H2-O-Cl3-Fe is assigned as 5
+
+GET_SPIN: Spin multiplicity of the complex H36-C16-N is assigned as 1
+
+GET_SPIN: Spin multiplicity of the complex H36-C16-N is assigned as 1
+
+GET_SPIN: Spin multiplicity of the complex H36-C16-N is assigned as 1
+
+GET_SPIN: Spin multiplicity of the complex H36-C16-N is assigned as 1
+
+
+Total execution time for Spin Assignment: 0.49 seconds
+SAVING cell2mol CELL object to /Users/ycho/cell2mol/cell2mol/test/INOVAL/Cell_INOVAL.cell
diff --git a/cell2mol/test/INOVAL/dev_update/INOVAL.cif b/cell2mol/test/INOVAL/dev_update/INOVAL.cif
deleted file mode 100644
index 80fe9b9f6..000000000
--- a/cell2mol/test/INOVAL/dev_update/INOVAL.cif
+++ /dev/null
@@ -1,304 +0,0 @@
-
-#######################################################################
-#
-#                 Cambridge Crystallographic Data Centre
-#                                CCDC 
-#
-#######################################################################
-#
-# If this CIF has been generated from an entry in the Cambridge 
-# Structural Database, then it will include bibliographic, chemical, 
-# crystal, experimental, refinement or atomic coordinate data resulting 
-# from the CCDC's data processing and validation procedures.
-#
-#######################################################################
-
-data_INOVAL
-_symmetry_cell_setting           triclinic
-_symmetry_space_group_name_H-M   'P -1'
-_symmetry_Int_Tables_number      2
-_space_group_name_Hall           '-P 1'
-loop_
-_symmetry_equiv_pos_site_id
-_symmetry_equiv_pos_as_xyz
-1 x,y,z
-2 -x,-y,-z
-_cell_length_a                   10.9964(7)
-_cell_length_b                   14.8813(9)
-_cell_length_c                   16.6887(11)
-_cell_angle_alpha                80.719(2)
-_cell_angle_beta                 72.580(2)
-_cell_angle_gamma                70.917(2)
-_cell_volume                     2456.41
-loop_
-_atom_site_label
-_atom_site_type_symbol
-_atom_site_fract_x
-_atom_site_fract_y
-_atom_site_fract_z
-Fe1 Fe 0.36730(2) 0.14887(2) 0.08332(2)
-Cl1 Cl 0.31269(4) 0.06724(3) 0.20984(2)
-Cl2 Cl 0.59618(4) 0.11307(3) 0.02896(2)
-Cl3 Cl 0.27520(4) 0.30968(3) 0.06485(2)
-O1 O 0.28960(12) 0.09751(8) 0.00872(7)
-H1 H 0.336538 0.039290 -0.002394
-H2 H 0.210(2) 0.1044(15) 0.0252(13)
-Fe1 Fe 0.63270(2) 0.85113(2) 0.91668(2)
-Cl1 Cl 0.68731(4) 0.93276(3) 0.79016(2)
-Cl2 Cl 0.40382(4) 0.88693(3) 0.97104(2)
-Cl3 Cl 0.72480(4) 0.69032(3) 0.93515(2)
-O1 O 0.71040(12) 0.90249(8) 0.99128(7)
-H1 H 0.663462 0.960710 1.002394
-H2 H 0.790(2) 0.8956(15) 0.9748(13)
-Fe2 Fe 0.38225(2) 0.46014(2) 0.49427(2)
-Cl4 Cl 0.39072(4) 0.30842(3) 0.54187(2)
-Cl5 Cl 0.40572(4) 0.53975(3) 0.59926(2)
-Cl6 Cl 0.22252(4) 0.56856(3) 0.44005(2)
-Fe2A Fe 0.61775(2) 0.53986(2) 0.50573(2)
-Cl4A Cl 0.60928(4) 0.69158(3) 0.45813(2)
-Cl5A Cl 0.59428(4) 0.46025(3) 0.40074(2)
-Cl6A Cl 0.77748(4) 0.43144(3) 0.55995(2)
-O2 O 1.02279(10) 0.11640(8) 0.05200(7)
-C1 C 1.00983(18) 0.26342(13) -0.03141(11)
-H3 H 1.040903 0.228595 -0.082348
-H4 H 1.086638 0.269710 -0.017010
-H5 H 0.950228 0.326917 -0.041474
-C2 C 0.93549(16) 0.20959(12) 0.04035(11)
-H6 H 0.905869 0.243390 0.092468
-H7 H 0.855654 0.205144 0.027265
-C3 C 0.95747(17) 0.05816(13) 0.11500(10)
-H8 H 0.883540 0.049411 0.097873
-H9 H 0.919636 0.089283 0.168872
-C4 C 1.05710(19) -0.03698(13) 0.12607(12)
-H10 H 1.094482 -0.067231 0.072473
-H11 H 1.012746 -0.077787 0.168766
-H12 H 1.128996 -0.027923 0.144177
-O2 O -0.02279(10) 0.88360(8) 0.94800(7)
-C1 C -0.00983(18) 0.73658(13) 1.03141(11)
-H3 H -0.040903 0.771405 1.082348
-H4 H -0.086638 0.730290 1.017010
-H5 H 0.049772 0.673083 1.041474
-C2 C 0.06451(16) 0.79041(12) 0.95965(11)
-H6 H 0.094131 0.756610 0.907532
-H7 H 0.144346 0.794856 0.972735
-C3 C 0.04253(17) 0.94184(13) 0.88500(10)
-H8 H 0.116460 0.950589 0.902127
-H9 H 0.080364 0.910717 0.831128
-C4 C -0.05710(19) 1.03698(13) 0.87393(12)
-H10 H -0.094482 1.067231 0.927527
-H11 H -0.012746 1.077787 0.831234
-H12 H -0.128996 1.027923 0.855823
-N1 N 0.50886(12) 0.26906(8) 0.78265(7)
-C5 C 0.62133(15) 0.25309(11) 0.70178(9)
-H13 H 0.585002 0.246105 0.656318
-H14 H 0.651859 0.310731 0.686115
-C6 C 0.74113(15) 0.16740(11) 0.70565(10)
-H15 H 0.711015 0.110425 0.728982
-H16 H 0.788353 0.178382 0.743483
-C7 C 0.83631(17) 0.14982(12) 0.61805(11)
-H17 H 0.786214 0.146343 0.578827
-H18 H 0.873735 0.203988 0.597477
-C8 C 0.94975(18) 0.05794(14) 0.61848(13)
-H19 H 1.007867 0.048348 0.561227
-H20 H 0.912994 0.004167 0.638771
-H21 H 1.001477 0.062086 0.655705
-C9 C 0.55723(15) 0.27939(11) 0.85584(9)
-H22 H 0.484865 0.278858 0.908092
-H23 H 0.633558 0.222610 0.860738
-C10 C 0.60019(16) 0.36739(11) 0.85148(10)
-H24 H 0.523176 0.425300 0.852191
-H25 H 0.670113 0.371192 0.798565
-C11 C 0.65438(17) 0.36159(12) 0.92708(10)
-H26 H 0.587418 0.350120 0.979269
-H27 H 0.736008 0.306642 0.922848
-C12 C 0.68714(18) 0.45147(13) 0.93321(11)
-H28 H 0.757577 0.461032 0.883354
-H29 H 0.717837 0.444948 0.983848
-H30 H 0.607146 0.506378 0.936378
-C13 C 0.40438(14) 0.35915(10) 0.76340(9)
-H31 H 0.377262 0.349352 0.714775
-H32 H 0.445969 0.411473 0.746080
-C14 C 0.27955(15) 0.39089(11) 0.83505(9)
-H33 H 0.304884 0.385295 0.888199
-H34 H 0.222537 0.349130 0.842097
-C15 C 0.20217(16) 0.49372(11) 0.81643(10)
-H35 H 0.259503 0.535102 0.809989
-H36 H 0.179122 0.499070 0.762530
-C16 C 0.07513(17) 0.52838(13) 0.88560(11)
-H37 H 0.031231 0.595744 0.872727
-H38 H 0.097147 0.520972 0.939485
-H39 H 0.015023 0.490786 0.889228
-C17 C 0.45221(15) 0.18500(10) 0.80948(9)
-H40 H 0.519387 0.130852 0.829614
-H41 H 0.372712 0.202615 0.857835
-C18 C 0.41262(16) 0.15114(11) 0.74292(9)
-H42 H 0.493475 0.120670 0.699379
-H43 H 0.356620 0.206204 0.715371
-C19 C 0.33502(16) 0.07973(11) 0.78349(9)
-H44 H 0.386190 0.030019 0.817998
-H45 H 0.248839 0.113006 0.821490
-C20 C 0.30853(19) 0.03260(13) 0.71911(11)
-H46 H 0.393557 -0.003726 0.683478
-H47 H 0.259283 0.081562 0.684068
-H48 H 0.255613 -0.010528 0.748153
-N1 N 0.49114(12) 0.73094(8) 0.21735(7)
-C5 C 0.37867(15) 0.74691(11) 0.29822(9)
-H13 H 0.414998 0.753895 0.343682
-H14 H 0.348141 0.689269 0.313885
-C6 C 0.25887(15) 0.83260(11) 0.29435(10)
-H15 H 0.288985 0.889575 0.271018
-H16 H 0.211647 0.821618 0.256517
-C7 C 0.16369(17) 0.85018(12) 0.38195(11)
-H17 H 0.213786 0.853657 0.421173
-H18 H 0.126265 0.796012 0.402523
-C8 C 0.05025(18) 0.94206(14) 0.38152(13)
-H19 H -0.007867 0.951652 0.438773
-H20 H 0.087006 0.995833 0.361229
-H21 H -0.001477 0.937914 0.344295
-C9 C 0.44277(15) 0.72061(11) 0.14416(9)
-H22 H 0.515135 0.721142 0.091908
-H23 H 0.366442 0.777390 0.139262
-C10 C 0.39981(16) 0.63261(11) 0.14852(10)
-H24 H 0.476824 0.574700 0.147809
-H25 H 0.329887 0.628808 0.201435
-C11 C 0.34562(17) 0.63841(12) 0.07292(10)
-H26 H 0.412582 0.649880 0.020731
-H27 H 0.263992 0.693358 0.077152
-C12 C 0.31286(18) 0.54853(13) 0.06679(11)
-H28 H 0.242423 0.538968 0.116646
-H29 H 0.282163 0.555052 0.016152
-H30 H 0.392854 0.493622 0.063622
-C13 C 0.59562(14) 0.64085(10) 0.23660(9)
-H31 H 0.622738 0.650648 0.285225
-H32 H 0.554031 0.588527 0.253920
-C14 C 0.72045(15) 0.60911(11) 0.16495(9)
-H33 H 0.695116 0.614705 0.111801
-H34 H 0.777463 0.650870 0.157903
-C15 C 0.79783(16) 0.50628(11) 0.18357(10)
-H35 H 0.740497 0.464898 0.190011
-H36 H 0.820878 0.500930 0.237470
-C16 C 0.92487(17) 0.47162(13) 0.11440(11)
-H37 H 0.968769 0.404256 0.127273
-H38 H 0.902853 0.479028 0.060515
-H39 H 0.984977 0.509214 0.110772
-C17 C 0.54779(15) 0.81500(10) 0.19052(9)
-H40 H 0.480613 0.869148 0.170386
-H41 H 0.627288 0.797385 0.142165
-C18 C 0.58738(16) 0.84886(11) 0.25708(9)
-H42 H 0.506525 0.879330 0.300621
-H43 H 0.643380 0.793796 0.284629
-C19 C 0.66498(16) 0.92027(11) 0.21651(9)
-H44 H 0.613810 0.969981 0.182002
-H45 H 0.751161 0.886994 0.178510
-C20 C 0.69147(19) 0.96740(13) 0.28089(11)
-H46 H 0.606443 1.003726 0.316522
-H47 H 0.740717 0.918438 0.315932
-H48 H 0.744387 1.010528 0.251847
-N2 N 0.15190(12) 0.31988(9) 0.34736(7)
-C21 C 0.38313(15) 0.34368(12) 0.31245(9)
-H49 H 0.421078 0.290981 0.350672
-H50 H 0.337270 0.401287 0.344556
-C22 C 0.17625(15) 0.25785(11) 0.42592(9)
-H51 H 0.228413 0.283683 0.450464
-H52 H 0.089033 0.262764 0.467597
-C23 C 0.24891(17) 0.15359(11) 0.41288(10)
-H53 H 0.332412 0.147482 0.367264
-H54 H 0.192446 0.124282 0.395799
-C24 C 0.28155(17) 0.10167(12) 0.49380(10)
-H55 H 0.343425 0.128110 0.508275
-H56 H 0.198632 0.112669 0.540298
-C25 C 0.34486(18) -0.00481(12) 0.48532(11)
-H57 H 0.427723 -0.015985 0.439907
-H58 H 0.283039 -0.031465 0.472244
-H59 H 0.364678 -0.035660 0.538350
-C26 C 0.07204(15) 0.28417(11) 0.30573(9)
-H60 H 0.047165 0.332095 0.260319
-H61 H 0.131010 0.224804 0.278938
-C27 C -0.05433(15) 0.26418(12) 0.36301(10)
-H62 H -0.114226 0.322120 0.391741
-H63 H -0.031389 0.212755 0.406493
-C28 C -0.12453(17) 0.23428(12) 0.31050(11)
-H64 H -0.161677 0.290008 0.274516
-H65 H -0.058616 0.185081 0.273121
-C29 C -0.23619(18) 0.19500(13) 0.36463(12)
-H66 H -0.277205 0.175440 0.328376
-H67 H -0.303605 0.244361 0.400074
-H68 H -0.199916 0.139834 0.400432
-C30 C 0.07504(15) 0.41986(11) 0.37515(9)
-H69 H 0.115778 0.433789 0.415373
-H70 H -0.017471 0.420653 0.405941
-C31 C 0.06902(16) 0.49974(11) 0.30566(10)
-H71 H 0.047781 0.480948 0.258361
-H72 H 0.156651 0.512219 0.284242
-C32 C -0.03844(17) 0.58969(12) 0.34079(11)
-H73 H -0.127269 0.580040 0.352781
-H74 H -0.026401 0.600461 0.394563
-C33 C -0.0342(2) 0.67710(14) 0.28077(14)
-H75 H -0.043489 0.666167 0.226845
-H76 H 0.051197 0.689685 0.271825
-H77 H -0.107428 0.732083 0.304776
-C34 C 0.28279(14) 0.31746(11) 0.28174(9)
-H78 H 0.263311 0.361929 0.233130
-H79 H 0.324266 0.252547 0.261504
-C35 C 0.49522(16) 0.36261(13) 0.23880(10)
-H80 H 0.456925 0.419208 0.204034
-H81 H 0.559033 0.378286 0.261258
-C36 C 0.57070(19) 0.28122(17) 0.18302(13)
-H82 H 0.648035 0.295860 0.142260
-H83 H 0.512128 0.271883 0.152956
-H84 H 0.601075 0.222930 0.217539
-N2 N 0.84810(12) 0.68012(9) 0.65264(7)
-C21 C 0.61687(15) 0.65632(12) 0.68755(9)
-H49 H 0.578922 0.709019 0.649328
-H50 H 0.662730 0.598713 0.655444
-C22 C 0.82375(15) 0.74215(11) 0.57408(9)
-H51 H 0.771587 0.716317 0.549536
-H52 H 0.910967 0.737236 0.532403
-C23 C 0.75109(17) 0.84641(11) 0.58712(10)
-H53 H 0.667588 0.852518 0.632736
-H54 H 0.807554 0.875718 0.604201
-C24 C 0.71845(17) 0.89833(12) 0.50620(10)
-H55 H 0.656575 0.871890 0.491725
-H56 H 0.801368 0.887331 0.459702
-C25 C 0.65514(18) 1.00481(12) 0.51468(11)
-H57 H 0.572277 1.015985 0.560093
-H58 H 0.716961 1.031465 0.527756
-H59 H 0.635322 1.035660 0.461650
-C26 C 0.92796(15) 0.71583(11) 0.69427(9)
-H60 H 0.952835 0.667905 0.739681
-H61 H 0.868990 0.775196 0.721062
-C27 C 1.05433(15) 0.73582(12) 0.63699(10)
-H62 H 1.114226 0.677880 0.608259
-H63 H 1.031389 0.787245 0.593507
-C28 C 1.12453(17) 0.76572(12) 0.68950(11)
-H64 H 1.161677 0.709992 0.725484
-H65 H 1.058616 0.814919 0.726879
-C29 C 1.23619(18) 0.80500(13) 0.63537(12)
-H66 H 1.277205 0.824560 0.671624
-H67 H 1.303605 0.755639 0.599926
-H68 H 1.199916 0.860166 0.599568
-C30 C 0.92496(15) 0.58014(11) 0.62485(9)
-H69 H 0.884222 0.566211 0.584627
-H70 H 1.017471 0.579347 0.594059
-C31 C 0.93098(16) 0.50026(11) 0.69434(10)
-H71 H 0.952219 0.519052 0.741639
-H72 H 0.843349 0.487781 0.715758
-C32 C 1.03844(17) 0.41031(12) 0.65921(11)
-H73 H 1.127269 0.419960 0.647219
-H74 H 1.026401 0.399539 0.605437
-C33 C 1.0342(2) 0.32290(14) 0.71923(14)
-H75 H 1.043489 0.333833 0.773155
-H76 H 0.948803 0.310315 0.728175
-H77 H 1.107428 0.267917 0.695224
-C34 C 0.71721(14) 0.68254(11) 0.71826(9)
-H78 H 0.736689 0.638071 0.766870
-H79 H 0.675734 0.747453 0.738496
-C35 C 0.50478(16) 0.63739(13) 0.76120(10)
-H80 H 0.543075 0.580792 0.795966
-H81 H 0.440967 0.621714 0.738742
-C36 C 0.42930(19) 0.71878(17) 0.81698(13)
-H82 H 0.351965 0.704140 0.857740
-H83 H 0.487872 0.728117 0.847044
-H84 H 0.398925 0.777070 0.782461
-
-#END
diff --git a/cell2mol/test/INOVAL/dev_update/INOVAL.info b/cell2mol/test/INOVAL/dev_update/INOVAL.info
deleted file mode 100644
index 9d3f2316c..000000000
--- a/cell2mol/test/INOVAL/dev_update/INOVAL.info
+++ /dev/null
@@ -1,565 +0,0 @@
-CIF2CELL 2.0.0
-2024-04-11 16:43
-Output for None
-
- BIBLIOGRAPHIC INFORMATION
-Failed to get author information, No journal information 
- INPUT CELL INFORMATION
-Symmetry information:
-Triclinic crystal system.
-Space group number     : 2
-Hall symbol            : -P 1
-Hermann-Mauguin symbol : P-1
-
-Lattice parameters:
-          a           b           c 
- 10.9964000  14.8813000  16.6887000 
-      alpha        beta       gamma 
- 80.7190000  72.5800000  70.9170000 
-Representative sites :
-Atom            x           y           z 
-Fe      0.3673000   0.1488700   0.0833200
-Cl      0.3126900   0.0672400   0.2098400
-Cl      0.5961800   0.1130700   0.0289600
-Cl      0.2752000   0.3096800   0.0648500
-O       0.2896000   0.0975100   0.0087200
-H       0.3365380   0.0392900  -0.0023940
-H       0.2100000   0.1044000   0.0252000
-Fe      0.6327000   0.8511300   0.9166800
-Cl      0.6873100   0.9327600   0.7901600
-Cl      0.4038200   0.8869300   0.9710400
-Cl      0.7248000   0.6903200   0.9351500
-O       0.7104000   0.9024900   0.9912800
-H       0.6634620   0.9607100   1.0023940
-H       0.7900000   0.8956000   0.9748000
-Fe      0.3822500   0.4601400   0.4942700
-Cl      0.3907200   0.3084200   0.5418700
-Cl      0.4057200   0.5397500   0.5992600
-Cl      0.2225200   0.5685600   0.4400500
-Fe      0.6177500   0.5398600   0.5057300
-Cl      0.6092800   0.6915800   0.4581300
-Cl      0.5942800   0.4602500   0.4007400
-Cl      0.7774800   0.4314400   0.5599500
-O       1.0227900   0.1164000   0.0520000
-C       1.0098300   0.2634200  -0.0314100
-H       1.0409030   0.2285950  -0.0823480
-H       1.0866380   0.2697100  -0.0170100
-H       0.9502280   0.3269170  -0.0414740
-C       0.9354900   0.2095900   0.0403500
-H       0.9058690   0.2433900   0.0924680
-H       0.8556540   0.2051440   0.0272650
-C       0.9574700   0.0581600   0.1150000
-H       0.8835400   0.0494110   0.0978730
-H       0.9196360   0.0892830   0.1688720
-C       1.0571000  -0.0369800   0.1260700
-H       1.0944820  -0.0672310   0.0724730
-H       1.0127460  -0.0777870   0.1687660
-H       1.1289960  -0.0279230   0.1441770
-O      -0.0227900   0.8836000   0.9480000
-C      -0.0098300   0.7365800   1.0314100
-H      -0.0409030   0.7714050   1.0823480
-H      -0.0866380   0.7302900   1.0170100
-H       0.0497720   0.6730830   1.0414740
-C       0.0645100   0.7904100   0.9596500
-H       0.0941310   0.7566100   0.9075320
-H       0.1443460   0.7948560   0.9727350
-C       0.0425300   0.9418400   0.8850000
-H       0.1164600   0.9505890   0.9021270
-H       0.0803640   0.9107170   0.8311280
-C      -0.0571000   1.0369800   0.8739300
-H      -0.0944820   1.0672310   0.9275270
-H      -0.0127460   1.0777870   0.8312340
-H      -0.1289960   1.0279230   0.8558230
-N       0.5088600   0.2690600   0.7826500
-C       0.6213300   0.2530900   0.7017800
-H       0.5850020   0.2461050   0.6563180
-H       0.6518590   0.3107310   0.6861150
-C       0.7411300   0.1674000   0.7056500
-H       0.7110150   0.1104250   0.7289820
-H       0.7883530   0.1783820   0.7434830
-C       0.8363100   0.1498200   0.6180500
-H       0.7862140   0.1463430   0.5788270
-H       0.8737350   0.2039880   0.5974770
-C       0.9497500   0.0579400   0.6184800
-H       1.0078670   0.0483480   0.5612270
-H       0.9129940   0.0041670   0.6387710
-H       1.0014770   0.0620860   0.6557050
-C       0.5572300   0.2793900   0.8558400
-H       0.4848650   0.2788580   0.9080920
-H       0.6335580   0.2226100   0.8607380
-C       0.6001900   0.3673900   0.8514800
-H       0.5231760   0.4253000   0.8521910
-H       0.6701130   0.3711920   0.7985650
-C       0.6543800   0.3615900   0.9270800
-H       0.5874180   0.3501200   0.9792690
-H       0.7360080   0.3066420   0.9228480
-C       0.6871400   0.4514700   0.9332100
-H       0.7575770   0.4610320   0.8833540
-H       0.7178370   0.4449480   0.9838480
-H       0.6071460   0.5063780   0.9363780
-C       0.4043800   0.3591500   0.7634000
-H       0.3772620   0.3493520   0.7147750
-H       0.4459690   0.4114730   0.7460800
-C       0.2795500   0.3908900   0.8350500
-H       0.3048840   0.3852950   0.8881990
-H       0.2225370   0.3491300   0.8420970
-C       0.2021700   0.4937200   0.8164300
-H       0.2595030   0.5351020   0.8099890
-H       0.1791220   0.4990700   0.7625300
-C       0.0751300   0.5283800   0.8856000
-H       0.0312310   0.5957440   0.8727270
-H       0.0971470   0.5209720   0.9394850
-H       0.0150230   0.4907860   0.8892280
-C       0.4522100   0.1850000   0.8094800
-H       0.5193870   0.1308520   0.8296140
-H       0.3727120   0.2026150   0.8578350
-C       0.4126200   0.1511400   0.7429200
-H       0.4934750   0.1206700   0.6993790
-H       0.3566200   0.2062040   0.7153710
-C       0.3350200   0.0797300   0.7834900
-H       0.3861900   0.0300190   0.8179980
-H       0.2488390   0.1130060   0.8214900
-C       0.3085300   0.0326000   0.7191100
-H       0.3935570  -0.0037260   0.6834780
-H       0.2592830   0.0815620   0.6840680
-H       0.2556130  -0.0105280   0.7481530
-N       0.4911400   0.7309400   0.2173500
-C       0.3786700   0.7469100   0.2982200
-H       0.4149980   0.7538950   0.3436820
-H       0.3481410   0.6892690   0.3138850
-C       0.2588700   0.8326000   0.2943500
-H       0.2889850   0.8895750   0.2710180
-H       0.2116470   0.8216180   0.2565170
-C       0.1636900   0.8501800   0.3819500
-H       0.2137860   0.8536570   0.4211730
-H       0.1262650   0.7960120   0.4025230
-C       0.0502500   0.9420600   0.3815200
-H      -0.0078670   0.9516520   0.4387730
-H       0.0870060   0.9958330   0.3612290
-H      -0.0014770   0.9379140   0.3442950
-C       0.4427700   0.7206100   0.1441600
-H       0.5151350   0.7211420   0.0919080
-H       0.3664420   0.7773900   0.1392620
-C       0.3998100   0.6326100   0.1485200
-H       0.4768240   0.5747000   0.1478090
-H       0.3298870   0.6288080   0.2014350
-C       0.3456200   0.6384100   0.0729200
-H       0.4125820   0.6498800   0.0207310
-H       0.2639920   0.6933580   0.0771520
-C       0.3128600   0.5485300   0.0667900
-H       0.2424230   0.5389680   0.1166460
-H       0.2821630   0.5550520   0.0161520
-H       0.3928540   0.4936220   0.0636220
-C       0.5956200   0.6408500   0.2366000
-H       0.6227380   0.6506480   0.2852250
-H       0.5540310   0.5885270   0.2539200
-C       0.7204500   0.6091100   0.1649500
-H       0.6951160   0.6147050   0.1118010
-H       0.7774630   0.6508700   0.1579030
-C       0.7978300   0.5062800   0.1835700
-H       0.7404970   0.4648980   0.1900110
-H       0.8208780   0.5009300   0.2374700
-C       0.9248700   0.4716200   0.1144000
-H       0.9687690   0.4042560   0.1272730
-H       0.9028530   0.4790280   0.0605150
-H       0.9849770   0.5092140   0.1107720
-C       0.5477900   0.8150000   0.1905200
-H       0.4806130   0.8691480   0.1703860
-H       0.6272880   0.7973850   0.1421650
-C       0.5873800   0.8488600   0.2570800
-H       0.5065250   0.8793300   0.3006210
-H       0.6433800   0.7937960   0.2846290
-C       0.6649800   0.9202700   0.2165100
-H       0.6138100   0.9699810   0.1820020
-H       0.7511610   0.8869940   0.1785100
-C       0.6914700   0.9674000   0.2808900
-H       0.6064430   1.0037260   0.3165220
-H       0.7407170   0.9184380   0.3159320
-H       0.7443870   1.0105280   0.2518470
-N       0.1519000   0.3198800   0.3473600
-C       0.3831300   0.3436800   0.3124500
-H       0.4210780   0.2909810   0.3506720
-H       0.3372700   0.4012870   0.3445560
-C       0.1762500   0.2578500   0.4259200
-H       0.2284130   0.2836830   0.4504640
-H       0.0890330   0.2627640   0.4675970
-C       0.2489100   0.1535900   0.4128800
-H       0.3324120   0.1474820   0.3672640
-H       0.1924460   0.1242820   0.3957990
-C       0.2815500   0.1016700   0.4938000
-H       0.3434250   0.1281100   0.5082750
-H       0.1986320   0.1126690   0.5402980
-C       0.3448600  -0.0048100   0.4853200
-H       0.4277230  -0.0159850   0.4399070
-H       0.2830390  -0.0314650   0.4722440
-H       0.3646780  -0.0356600   0.5383500
-C       0.0720400   0.2841700   0.3057300
-H       0.0471650   0.3320950   0.2603190
-H       0.1310100   0.2248040   0.2789380
-C      -0.0543300   0.2641800   0.3630100
-H      -0.1142260   0.3221200   0.3917410
-H      -0.0313890   0.2127550   0.4064930
-C      -0.1245300   0.2342800   0.3105000
-H      -0.1616770   0.2900080   0.2745160
-H      -0.0586160   0.1850810   0.2731210
-C      -0.2361900   0.1950000   0.3646300
-H      -0.2772050   0.1754400   0.3283760
-H      -0.3036050   0.2443610   0.4000740
-H      -0.1999160   0.1398340   0.4004320
-C       0.0750400   0.4198600   0.3751500
-H       0.1157780   0.4337890   0.4153730
-H      -0.0174710   0.4206530   0.4059410
-C       0.0690200   0.4997400   0.3056600
-H       0.0477810   0.4809480   0.2583610
-H       0.1566510   0.5122190   0.2842420
-C      -0.0384400   0.5896900   0.3407900
-H      -0.1272690   0.5800400   0.3527810
-H      -0.0264010   0.6004610   0.3945630
-C      -0.0342000   0.6771000   0.2807700
-H      -0.0434890   0.6661670   0.2268450
-H       0.0511970   0.6896850   0.2718250
-H      -0.1074280   0.7320830   0.3047760
-C       0.2827900   0.3174600   0.2817400
-H       0.2633110   0.3619290   0.2331300
-H       0.3242660   0.2525470   0.2615040
-C       0.4952200   0.3626100   0.2388000
-H       0.4569250   0.4192080   0.2040340
-H       0.5590330   0.3782860   0.2612580
-C       0.5707000   0.2812200   0.1830200
-H       0.6480350   0.2958600   0.1422600
-H       0.5121280   0.2718830   0.1529560
-H       0.6010750   0.2229300   0.2175390
-N       0.8481000   0.6801200   0.6526400
-C       0.6168700   0.6563200   0.6875500
-H       0.5789220   0.7090190   0.6493280
-H       0.6627300   0.5987130   0.6554440
-C       0.8237500   0.7421500   0.5740800
-H       0.7715870   0.7163170   0.5495360
-H       0.9109670   0.7372360   0.5324030
-C       0.7510900   0.8464100   0.5871200
-H       0.6675880   0.8525180   0.6327360
-H       0.8075540   0.8757180   0.6042010
-C       0.7184500   0.8983300   0.5062000
-H       0.6565750   0.8718900   0.4917250
-H       0.8013680   0.8873310   0.4597020
-C       0.6551400   1.0048100   0.5146800
-H       0.5722770   1.0159850   0.5600930
-H       0.7169610   1.0314650   0.5277560
-H       0.6353220   1.0356600   0.4616500
-C       0.9279600   0.7158300   0.6942700
-H       0.9528350   0.6679050   0.7396810
-H       0.8689900   0.7751960   0.7210620
-C       1.0543300   0.7358200   0.6369900
-H       1.1142260   0.6778800   0.6082590
-H       1.0313890   0.7872450   0.5935070
-C       1.1245300   0.7657200   0.6895000
-H       1.1616770   0.7099920   0.7254840
-H       1.0586160   0.8149190   0.7268790
-C       1.2361900   0.8050000   0.6353700
-H       1.2772050   0.8245600   0.6716240
-H       1.3036050   0.7556390   0.5999260
-H       1.1999160   0.8601660   0.5995680
-C       0.9249600   0.5801400   0.6248500
-H       0.8842220   0.5662110   0.5846270
-H       1.0174710   0.5793470   0.5940590
-C       0.9309800   0.5002600   0.6943400
-H       0.9522190   0.5190520   0.7416390
-H       0.8433490   0.4877810   0.7157580
-C       1.0384400   0.4103100   0.6592100
-H       1.1272690   0.4199600   0.6472190
-H       1.0264010   0.3995390   0.6054370
-C       1.0342000   0.3229000   0.7192300
-H       1.0434890   0.3338330   0.7731550
-H       0.9488030   0.3103150   0.7281750
-H       1.1074280   0.2679170   0.6952240
-C       0.7172100   0.6825400   0.7182600
-H       0.7366890   0.6380710   0.7668700
-H       0.6757340   0.7474530   0.7384960
-C       0.5047800   0.6373900   0.7612000
-H       0.5430750   0.5807920   0.7959660
-H       0.4409670   0.6217140   0.7387420
-C       0.4293000   0.7187800   0.8169800
-H       0.3519650   0.7041400   0.8577400
-H       0.4878720   0.7281170   0.8470440
-H       0.3989250   0.7770700   0.7824610
-
- OUTPUT CELL INFORMATION
-Symmetry information:
-Triclinic crystal system.
-Space group number     : 2
-Hall symbol            : -P 1
-Hermann-Mauguin symbol : P-1
-
-Bravais lattice vectors :
- 10.9964000   0.0000000   0.0000000 
-  4.8652552  14.0635124   0.0000000 
-  4.9961606   1.1195897  15.8838788 
-All sites, (cartesian coordinates):
-Atom            x           y           z 
-Fe      5.1795484   2.1869193   1.3234448
-Fe     15.6782675  12.9961829  14.5604340
-Cl      4.8139984   1.1805653   3.3330731
-Cl     16.0438174  14.0025369  12.5508057
-Cl      7.2506370   1.6225847   0.4599971
-Cl     13.6071789  13.5605175  15.4238817
-Cl      4.8568825   4.4277939   1.0300695
-Cl     16.0009333  10.7553082  14.8538092
-O       3.7025350   1.3810959   0.1385074
-O      17.1552809  13.8020062  15.7453714
-H       8.8760622   1.6694649  15.8458528
-H      11.9817537  13.5136373   0.0380260
-H       2.9430799   1.4964444   0.4002737
-H      17.9147360  13.6866578  15.4836050
-Fe      8.9115248   7.0245642   7.8509248
-Fe     11.9462911   8.1585379   8.0329540
-Cl      8.5043250   4.9441406   8.6069974
-Cl     12.3534909  10.2389616   7.2768814
-Cl     10.0814801   8.2617062   9.5185732
-Cl     10.7763357   6.9213960   6.3653056
-Cl      7.4116689   8.4886261   6.9897009
-Cl     13.4461469   6.6944761   8.8941779
-O       1.0767240   1.6952115   0.8259617
-O      19.7810918  13.4878907  15.0579171
-C       6.2289314   4.7890339  15.3849662
-C      14.6288845  10.3940683   0.4989126
-H       6.1466956   4.2422424  14.5758731
-H      14.7111203  10.9408598   1.3080057
-H       7.1760900   4.8936155  15.6136940
-H      13.6817258  10.2894867   0.2701848
-H      16.8285717   5.6707572  15.2251108
-H       4.0292442   9.5123450   0.6587680
-C      11.5083262   2.9927470   0.6409145
-C       9.3494897  12.1903552  15.2429643
-H      11.6074373   3.5264445   1.4687505
-H       9.2503785  11.6566577  14.4151283
-H      10.5434119   2.9155708   0.4330740
-H      10.3144040  12.2675314  15.4508048
-C      11.3862448   0.9466867   1.8266461
-C       9.4715710  14.2364155  14.0572327
-H      10.4451456   0.8044698   1.5546029
-H      10.4126702  14.3786323  14.3292759
-H      11.3907815   1.4446999   2.6823424
-H       9.4670343  13.7384022  13.2015364
-C       5.9430985  13.6845904   2.0024806
-C      14.9147174   1.4985118  13.8813982
-H       5.9392078  13.1991484   1.1511523
-H      14.9186080   1.9839537  14.7327264
-H       5.4701438  13.1585027   2.6806587
-H      15.3876721   2.0245995  13.2032201
-H       6.8682258  13.8322360   2.2900900
-H      13.9895901   1.3508661  13.5937888
-N      10.8149188   4.6601756  12.4315177
-N      10.0428971  10.5229266   3.4523611
-C      11.5699463   4.3450401  11.1469885
-C       9.2878696  10.8380621   4.7368903
-H      10.9093498   4.1959076  10.4248756
-H       9.9484661  10.9871945   5.4590032
-H      12.1078287   5.1381366  10.8981675
-H       8.7499872  10.0449656   4.9857113
-C      12.4897464   3.1442705  11.2084591
-C       8.3680694  12.0388317   4.6754197
-H      11.9979623   2.3691241  11.5790617
-H       8.8598535  12.8139780   4.3048171
-H      13.2514794   3.3410734  11.8093939
-H       7.6063365  11.8420287   4.0744849
-C      13.0131889   2.7989579   9.8170313
-C       7.8446269  12.3841443   6.0668475
-H      12.2494324   2.7061454   9.1940179
-H       8.6083835  12.4769568   6.6898609
-H      13.5854843   3.5377169   9.4902522
-H       7.2723315  11.6453853   6.3936265
-C      13.8157492   1.5072838   9.8238614
-C       7.0420666  13.6758184   6.0600174
-H       3.1257143   1.3082867   8.9144616
-H      17.7321016  13.8748155   6.9694171
-H      13.2513233   0.7737641  10.1461611
-H       7.6064926  14.4093380   5.7377176
-H       3.5943134   1.6072678  10.4151387
-H      17.2635024  13.5758343   5.4687400
-C      11.7627418   4.8873944  13.5940588
-C       9.0950741  10.2957077   2.2898200
-H      11.2254583   4.9384134  14.4240233
-H       9.6323575  10.2446887   1.4598555
-H      12.3502970   4.0943519  13.6718581
-H       8.5075189  11.0887502   2.2120207
-C      12.6415063   6.1201021  13.5248051
-C       8.2163096   9.0630001   2.3590737
-H      12.0799287   6.9353161  13.5360985
-H       8.7778871   8.2477860   2.3477802
-H      13.1645334   6.1143285  12.6843097
-H       7.6932824   9.0687737   3.1995691
-C      13.5868925   6.1231747  14.7256263
-C       7.2709234   9.0599274   1.1582524
-H      13.0554917   6.0202965  15.5545901
-H       7.8023242   9.1628057   0.3292887
-H      14.1960268   5.3456747  14.6584058
-H       6.6617890   9.8374274   1.2254730
-C      14.4150501   7.3940663  14.8229945
-C       6.4427657   7.7890359   1.0608843
-H      14.9870366   7.4727233  14.0310879
-H       5.8707793   7.7103788   1.8527909
-H      14.9738710   7.3590379  15.6273224
-H       5.8839448   7.8240643   0.2565564
-H      13.8183734   8.1698125  14.8733146
-H       7.0394425   7.0132897   1.0105641
-C      10.0081497   5.9056053  12.1257531
-C      10.8496662   9.2774969   3.7581257
-H       9.4193412   5.7133710  11.3533995
-H      11.4384746   9.4697312   4.5304793
-H      10.6335102   6.6220592  11.8506443
-H      10.2243057   8.5610430   4.0332345
-C       9.1478672   6.4321998  13.2638330
-C      11.7099487   8.7509024   2.6200458
-H       9.6647698   6.4130195  14.1080453
-H      11.1930460   8.7700827   1.7758335
-H       8.3529643   5.8527973  13.3757667
-H      12.5048515   9.3303049   2.5081121
-C       8.7042314   7.8575040  12.9680752
-C      12.1535844   7.3255982   2.9158036
-H       9.5038417   8.4322690  12.8657671
-H      11.3539741   6.7508332   3.0181117
-H       8.2075225   7.8723979  12.1119341
-H      12.6502934   7.3107043   3.7719447
-C       7.8214629   8.4223874  14.0667631
-C      13.0363529   6.7607148   1.8171157
-H       7.6021595   9.3553493  13.8622899
-H      13.2556564   5.8277528   2.0215889
-H       8.2967470   8.3785340  14.9226659
-H      12.5610689   6.8045682   0.9612129
-H       6.9957240   7.8977456  14.1243898
-H      13.8620919   7.2853566   1.7594890
-C       9.9170464   3.5080353  12.8576822
-C      10.9407695  11.6750669   3.0261966
-H      10.4929004   2.7690661  13.1774882
-H      10.3649155  12.4140361   2.7063906
-H       9.3701454   3.8099018  13.6257472
-H      11.4876705  11.3732003   2.2581316
-C       8.9844169   2.9573249  11.8004512
-C      11.8733989  12.2257773   4.0834276
-H       9.5077487   2.4800616  11.1088513
-H      11.3500672  12.7030406   4.7750275
-H       8.4988797   3.7008746  11.3628663
-H      12.3589362  11.4822276   4.5210125
-C       7.9863626   1.9984712  12.4448602
-C      12.8714532  13.1846309   3.4390186
-H       8.4795992   1.3379948  12.9929811
-H      12.3782166  13.8451074   2.8908977
-H       7.3904322   2.5089931  13.0484476
-H      13.4673836  12.6741091   2.8354312
-C       7.1441157   1.2635787  11.4222561
-C      13.7137002  13.9195235   4.4616227
-H      12.5896033  14.7763267  10.8562817
-H       8.2682125   0.4067754   5.0275971
-H       6.6657131   1.9129237  10.8656532
-H      14.1921027  13.2701784   5.0182256
-H      11.3627492  14.7530762  11.8835716
-H       9.4950667   0.4300260   4.0003072
-N       4.9621174   4.8875370   5.5174241
-N      15.8956985  10.2955651  10.3664547
-C       7.4461920   5.1831638   4.9629179
-C      13.4116238   9.9999384  10.9209609
-H       7.7980526   4.4848237   5.5700315
-H      13.0597633  10.6982785  10.3138472
-H       7.3825766   6.0292661   5.4728857
-H      13.4752392   9.1538361  10.4109930
-C       5.3205863   4.1031323   6.7652617
-C      15.5372296  11.0799698   9.1186171
-H       6.1425014   4.4939143   7.1551156
-H      14.7153144  10.6891879   8.7287632
-H       4.5936461   4.2189016   7.4272541
-H      16.2641697  10.9642006   8.4566247
-C       5.5471833   2.6222711   6.5581359
-C      15.3106326  12.5608311   9.3257429
-H       6.2077828   2.4852999   5.8335769
-H      14.6500330  12.6978022  10.0503019
-H       4.6983522   2.1909740   6.2868233
-H      16.1594636  12.9921282   9.5970554
-C       6.0577910   1.9826907   7.8434593
-C      14.8000248  13.2004114   8.0404194
-H       6.9391501   2.3707361   8.0733785
-H      13.9186658  12.8123661   7.8105003
-H       5.4318160   2.1894340   8.5820279
-H      15.4259999  12.9936682   7.3018508
-C      11.0588085  14.5392262   7.7087641
-C       9.7990073   0.6438759   8.1751147
-H      11.6887433  14.3312225   6.9874295
-H       9.1690725   0.8518796   8.8964493
-H      10.1839869  14.1497235   7.5010665
-H      10.6738290   1.0333786   8.3828123
-H      11.3915885  14.1647387   8.5510861
-H       9.4662274   1.0183635   7.3327926
-C       3.7022164   4.3387205   4.8561783
-C      17.1555994  10.8443817  11.0277005
-H       3.4349677   4.9618726   4.1348754
-H      17.4228482  10.2212295  11.7490033
-H       3.9279863   3.4738300   4.4306174
-H      16.9298296  11.7092722  11.4532614
-C      13.4979250   4.1217210   5.7660068
-C       7.3598909  11.0613812  10.1178719
-H      13.2647222   4.9687278   6.2223666
-H       7.5930937  10.2143743   9.6615122
-H      13.7172457   3.4471880   6.4566855
-H       7.1405702  11.7359142   9.4271932
-C      12.3181582   3.6424323   4.9319444
-C       8.5396577  11.5406699  10.9519344
-H      12.0010240   4.3858764   4.3603789
-H       8.8567919  10.7972258  11.5234999
-H      12.6168577   2.9086724   4.3382209
-H       8.2409581  12.2744298  11.5456579
-C      11.1696351   3.1506209   5.7917387
-C       9.6881807  12.0324812  10.0921401
-H      10.4423226   2.8349490   5.2158846
-H      10.4154933  12.3481531  10.6679942
-H      10.8455506   3.8844927   6.3547269
-H      10.0122653  11.2986095   9.5291519
-H      11.4789944   2.4148768   6.3604133
-H       9.3788215  12.7682254   9.5234654
-C       4.7422056   6.3247204   5.9588371
-C      16.1156103   8.8583817   9.9250417
-H       5.4589056   6.5656443   6.5977344
-H      15.3989102   8.6174578   9.2861444
-H      14.8790125   6.3703461   6.4479176
-H       5.9788033   8.8127561   9.4359611
-C       4.7174606   7.3703135   4.8550664
-C      16.1403552   7.8127887  11.0288124
-H       4.1561668   7.0530765   4.1037748
-H      16.7016490   8.1300257  11.7801040
-H       5.6347919   7.5218327   4.5148655
-H      15.2230239   7.6612695  11.3690133
-C      15.1453323   8.6746576   5.4130671
-C       5.7124835   6.5084445  10.4708117
-H      14.1814923   8.5523697   5.6035306
-H       6.6763235   6.6307324  10.2803481
-H      15.5987802   8.8863394   6.2671909
-H       5.2590357   6.2967627   9.6166879
-C      15.3173594   9.8367515   4.4597166
-C       5.5404564   5.3463507  11.4241621
-H      14.8926041   9.6226212   3.6031785
-H       5.9652118   5.5604810  12.2807003
-H       5.2765576  10.0037260   4.3176354
-H      15.5812583   5.1793761  11.5662434
-H      14.8995592  10.6368824   4.8410250
-H       5.9582566   4.5462197  11.0428537
-C       6.0618142   4.7800359   4.4751240
-C      14.7960017  10.4030663  11.4087548
-H       5.8211050   5.3510029   3.7030087
-H      15.0367109   9.8320992  12.1808701
-H       6.1009802   3.8444751   4.1536978
-H      14.7568356  11.3386271  11.7301809
-C       8.4029106   5.3669283   3.7930703
-C      12.4549053   9.8161739  12.0908085
-H       8.0834706   6.1239713   3.2408513
-H      12.7743452   9.0591309  12.6430275
-H       9.2930954   5.6125316   4.1497904
-H      11.5647205   9.5705705  11.7340884
-C       8.5582499   4.1598483   2.9070675
-C      12.2995660  11.0232539  12.9768113
-H       9.2762403   4.3201036   2.2596406
-H      11.5815756  10.8629985  13.6242382
-H       7.7185373   3.9948779   2.4295346
-H      13.1392786  11.1882242  13.4543442
-H       8.7811323   3.3787333   3.4553631
-H      12.0766836  11.8043689  12.4285157
-
-Unit cell volume  : 2456.4102122 A^3
-Unit cell density :   0.7339341 u/A^3 =   8.2243708 g/cm^3
diff --git a/cell2mol/test/INOVAL/dev_update/cell2mol.out b/cell2mol/test/INOVAL/dev_update/cell2mol.out
deleted file mode 100644
index 0ebeacfbb..000000000
--- a/cell2mol/test/INOVAL/dev_update/cell2mol.out
+++ /dev/null
@@ -1,4678 +0,0 @@
-INITIATING cell object from input
-MOLECULE.SPLIT COMPLEX: labels=['Fe', 'Cl', 'Cl', 'Cl', 'O', 'H', 'H']
-MOLECULE.SPLIT COMPLEX: metal_idx=[0]
-MOLECULE.SPLIT COMPLEX: rest_idx=[1, 2, 3, 4, 5, 6]
-SPLIT COMPLEX: rest labels: ['Cl', 'Cl', 'Cl', 'O', 'H', 'H']
-SPLIT COMPLEX: rest coord: [[4.8139984268383635, 1.1805652875553925, 3.333073124178108], [7.250636970581888, 1.62258466795451, 0.45999712960445105], [4.856882530390316, 4.427793920077216, 1.030069539186763], [3.7025349960199416, 1.3810959182656035, 0.13850742300244523], [3.879901531654197, 0.5498751049594834, -0.0380260058105337], [2.9430798919008274, 1.49644435785722, 0.4002737453740389]]
-SPLIT COMPLEX: rest indices: [1, 2, 3, 4, 5, 6]
-SPLIT COMPLEX: rest radii: [1.02, 1.02, 1.02, 0.66, 0.31, 0.31]
-SPLIT COMPLEX: splitting species with 6 atoms in block
-labels=['Cl', 'Cl', 'Cl', 'O', 'H', 'H'] 6
-indices=None
-SPLIT COMPLEX: received 4 blocks
-PREPARING BLOCK: [3, 4, 5]
-CREATING LIGAND: H2-O
-PREPARING BLOCK: [2]
-CREATING LIGAND: Cl
-PREPARING BLOCK: [1]
-CREATING LIGAND: Cl
-PREPARING BLOCK: [0]
-CREATING LIGAND: Cl
-MOLECULE.SPLIT COMPLEX: labels=['Fe', 'Cl', 'Cl', 'Cl', 'Fe', 'Cl', 'Cl', 'Cl']
-MOLECULE.SPLIT COMPLEX: metal_idx=[0, 4]
-MOLECULE.SPLIT COMPLEX: rest_idx=[1, 2, 3, 5, 6, 7]
-SPLIT COMPLEX: rest labels: ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl']
-SPLIT COMPLEX: rest coord: [[8.504324990048296, 4.944140596019123, 8.606997397056764], [10.081480136587599, 8.26170617879963, 9.518573200509785], [7.4116689220057035, 8.488626087721022, 6.989700859200231], [12.353490866017927, 10.238961567754465, 7.276881387627319], [10.776335719478624, 6.921395984973959, 6.365305584174299], [13.446146934060517, 6.694476076052566, 8.894177925483852]]
-SPLIT COMPLEX: rest indices: [1, 2, 3, 5, 6, 7]
-SPLIT COMPLEX: rest radii: [1.02, 1.02, 1.02, 1.02, 1.02, 1.02]
-SPLIT COMPLEX: splitting species with 6 atoms in block
-labels=['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl'] 6
-indices=None
-SPLIT COMPLEX: received 6 blocks
-PREPARING BLOCK: [5]
-CREATING LIGAND: Cl
-PREPARING BLOCK: [4]
-CREATING LIGAND: Cl
-PREPARING BLOCK: [3]
-CREATING LIGAND: Cl
-PREPARING BLOCK: [2]
-CREATING LIGAND: Cl
-PREPARING BLOCK: [1]
-CREATING LIGAND: Cl
-PREPARING BLOCK: [0]
-CREATING LIGAND: Cl
-MOLECULE.SPLIT COMPLEX: labels=['Fe', 'Cl', 'Cl', 'Cl', 'O', 'H', 'H']
-MOLECULE.SPLIT COMPLEX: metal_idx=[0]
-MOLECULE.SPLIT COMPLEX: rest_idx=[1, 2, 3, 4, 5, 6]
-SPLIT COMPLEX: rest labels: ['Cl', 'Cl', 'Cl', 'O', 'H', 'H']
-SPLIT COMPLEX: rest coord: [[16.043817429227857, 14.002536876218196, 12.550805660505976], [13.607178885484336, 13.560517495819077, 15.423881655079633], [16.00093332567591, 10.755308243696375, 14.853809245497322], [17.155280860046282, 13.802006245507986, 15.74537136168164], [16.977914324412026, 14.633227058814105, 15.921904790494619], [17.914735964165395, 13.686657805916369, 15.483605039310046]]
-SPLIT COMPLEX: rest indices: [1, 2, 3, 4, 5, 6]
-SPLIT COMPLEX: rest radii: [1.02, 1.02, 1.02, 0.66, 0.31, 0.31]
-SPLIT COMPLEX: splitting species with 6 atoms in block
-labels=['Cl', 'Cl', 'Cl', 'O', 'H', 'H'] 6
-indices=None
-SPLIT COMPLEX: received 4 blocks
-PREPARING BLOCK: [3, 4, 5]
-CREATING LIGAND: H2-O
-PREPARING BLOCK: [2]
-CREATING LIGAND: Cl
-PREPARING BLOCK: [1]
-CREATING LIGAND: Cl
-PREPARING BLOCK: [0]
-CREATING LIGAND: Cl
-LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['O']
-LIGAND.SPLIT_LIGAND: conn_coord=[[3.7025349960199416, 1.3810959182656035, 0.13850742300244523]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.66]
-labels=['O'] 1
-indices=None
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-LIGAND.SPLIT_LIGAND: self.indices=[0]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[4.856882530390316, 4.427793920077216, 1.030069539186763]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-labels=['Cl'] 1
-indices=None
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-LIGAND.SPLIT_LIGAND: self.indices=[0]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[7.250636970581888, 1.62258466795451, 0.45999712960445105]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-labels=['Cl'] 1
-indices=None
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-LIGAND.SPLIT_LIGAND: self.indices=[0]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[4.8139984268383635, 1.1805652875553925, 3.333073124178108]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-labels=['Cl'] 1
-indices=None
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-LIGAND.Get_denticity: checking connectivity of ligand H2-O
-LIGAND.Get_denticity: initial connectivity is 1
-Entering COORD_CORR_NONHAPTIC:
-	mconnec=1 in atom idx=0, label=O
-	evaluating coordination with metal 
-------------- Cell2mol METAL Object --------------
- Version                      = 0.1
- Type                         = atom
- Sub-Type                     = metal
- Label                        = Fe
- Atomic Number                = 26
- Index in Molecule            = 0
- Metal Adjacency (mconnec)    = 4
- Regular Adjacencies (connec) = 4
-----------------------------------------------------
-
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 3
-ADD_ATOM: site= 0
-ADD_ATOM: evaluating apos=array([3.702535  , 1.38109592, 0.13850742]) and tgt.coord=[5.179548367891298, 2.1869193111402834, 1.323444780339878]
-ADD_ATOM: received tmpconnec[posadded]=1
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-	connectivity verified for atom 0 with label O
-LIGAND.Get_denticity: final connectivity is 1
-LIGAND.Get_denticity: checking connectivity of ligand Cl
-LIGAND.Get_denticity: initial connectivity is 1
-Entering COORD_CORR_NONHAPTIC:
-	mconnec=1 in atom idx=0, label=Cl
-	evaluating coordination with metal 
-------------- Cell2mol METAL Object --------------
- Version                      = 0.1
- Type                         = atom
- Sub-Type                     = metal
- Label                        = Fe
- Atomic Number                = 26
- Index in Molecule            = 0
- Metal Adjacency (mconnec)    = 4
- Regular Adjacencies (connec) = 4
-----------------------------------------------------
-
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: evaluating apos=array([4.85688253, 4.42779392, 1.03006954]) and tgt.coord=[5.179548367891298, 2.1869193111402834, 1.323444780339878]
-ADD_ATOM: received tmpconnec[posadded]=1
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-	connectivity verified for atom 0 with label Cl
-LIGAND.Get_denticity: final connectivity is 1
-LIGAND.Get_denticity: checking connectivity of ligand Cl
-LIGAND.Get_denticity: initial connectivity is 1
-Entering COORD_CORR_NONHAPTIC:
-	mconnec=1 in atom idx=0, label=Cl
-	evaluating coordination with metal 
-------------- Cell2mol METAL Object --------------
- Version                      = 0.1
- Type                         = atom
- Sub-Type                     = metal
- Label                        = Fe
- Atomic Number                = 26
- Index in Molecule            = 0
- Metal Adjacency (mconnec)    = 4
- Regular Adjacencies (connec) = 4
-----------------------------------------------------
-
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: evaluating apos=array([7.25063697, 1.62258467, 0.45999713]) and tgt.coord=[5.179548367891298, 2.1869193111402834, 1.323444780339878]
-ADD_ATOM: received tmpconnec[posadded]=1
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-	connectivity verified for atom 0 with label Cl
-LIGAND.Get_denticity: final connectivity is 1
-LIGAND.Get_denticity: checking connectivity of ligand Cl
-LIGAND.Get_denticity: initial connectivity is 1
-Entering COORD_CORR_NONHAPTIC:
-	mconnec=1 in atom idx=0, label=Cl
-	evaluating coordination with metal 
-------------- Cell2mol METAL Object --------------
- Version                      = 0.1
- Type                         = atom
- Sub-Type                     = metal
- Label                        = Fe
- Atomic Number                = 26
- Index in Molecule            = 0
- Metal Adjacency (mconnec)    = 4
- Regular Adjacencies (connec) = 4
-----------------------------------------------------
-
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: evaluating apos=array([4.81399843, 1.18056529, 3.33307312]) and tgt.coord=[5.179548367891298, 2.1869193111402834, 1.323444780339878]
-ADD_ATOM: received tmpconnec[posadded]=1
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-	connectivity verified for atom 0 with label Cl
-LIGAND.Get_denticity: final connectivity is 1
-LIGAND.SPLIT_LIGAND: self.indices=[0]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[13.446146934060517, 6.694476076052566, 8.894177925483852]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-labels=['Cl'] 1
-indices=None
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-LIGAND.SPLIT_LIGAND: self.indices=[0]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[10.776335719478624, 6.921395984973959, 6.365305584174299]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-labels=['Cl'] 1
-indices=None
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-LIGAND.SPLIT_LIGAND: self.indices=[0]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[12.353490866017927, 10.238961567754465, 7.276881387627319]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-labels=['Cl'] 1
-indices=None
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-LIGAND.SPLIT_LIGAND: self.indices=[0]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[7.4116689220057035, 8.488626087721022, 6.989700859200231]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-labels=['Cl'] 1
-indices=None
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-LIGAND.SPLIT_LIGAND: self.indices=[0]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[10.081480136587599, 8.26170617879963, 9.518573200509785]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-labels=['Cl'] 1
-indices=None
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-LIGAND.SPLIT_LIGAND: self.indices=[0]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[8.504324990048296, 4.944140596019123, 8.606997397056764]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-labels=['Cl'] 1
-indices=None
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-LIGAND.Get_denticity: checking connectivity of ligand Cl
-LIGAND.Get_denticity: initial connectivity is 1
-Entering COORD_CORR_NONHAPTIC:
-	mconnec=1 in atom idx=0, label=Cl
-	evaluating coordination with metal 
-------------- Cell2mol METAL Object --------------
- Version                      = 0.1
- Type                         = atom
- Sub-Type                     = metal
- Label                        = Fe
- Atomic Number                = 26
- Index in Molecule            = 4
- Metal Adjacency (mconnec)    = 5
- Regular Adjacencies (connec) = 5
-----------------------------------------------------
-
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: evaluating apos=array([13.44614693,  6.69447608,  8.89417793]) and tgt.coord=[11.94629110107465, 8.15853793603594, 8.032954017778282]
-ADD_ATOM: received tmpconnec[posadded]=1
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-	connectivity verified for atom 0 with label Cl
-LIGAND.Get_denticity: final connectivity is 1
-LIGAND.Get_denticity: checking connectivity of ligand Cl
-LIGAND.Get_denticity: initial connectivity is 1
-Entering COORD_CORR_NONHAPTIC:
-	mconnec=2 in atom idx=0, label=Cl
-	evaluating coordination with metal 
-------------- Cell2mol METAL Object --------------
- Version                      = 0.1
- Type                         = atom
- Sub-Type                     = metal
- Label                        = Fe
- Atomic Number                = 26
- Index in Molecule            = 0
- Metal Adjacency (mconnec)    = 5
- Regular Adjacencies (connec) = 5
-----------------------------------------------------
-
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: evaluating apos=array([10.77633572,  6.92139598,  6.36530558]) and tgt.coord=[11.94629110107465, 8.15853793603594, 8.032954017778282]
-ADD_ATOM: received tmpconnec[posadded]=1
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-	connectivity verified for atom 0 with label Cl
-	evaluating coordination with metal 
-------------- Cell2mol METAL Object --------------
- Version                      = 0.1
- Type                         = atom
- Sub-Type                     = metal
- Label                        = Fe
- Atomic Number                = 26
- Index in Molecule            = 4
- Metal Adjacency (mconnec)    = 5
- Regular Adjacencies (connec) = 5
-----------------------------------------------------
-
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: evaluating apos=array([10.77633572,  6.92139598,  6.36530558]) and tgt.coord=[11.94629110107465, 8.15853793603594, 8.032954017778282]
-ADD_ATOM: received tmpconnec[posadded]=1
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-	connectivity verified for atom 0 with label Cl
-LIGAND.Get_denticity: final connectivity is 2
-LIGAND.Get_denticity: checking connectivity of ligand Cl
-LIGAND.Get_denticity: initial connectivity is 1
-Entering COORD_CORR_NONHAPTIC:
-	mconnec=1 in atom idx=0, label=Cl
-	evaluating coordination with metal 
-------------- Cell2mol METAL Object --------------
- Version                      = 0.1
- Type                         = atom
- Sub-Type                     = metal
- Label                        = Fe
- Atomic Number                = 26
- Index in Molecule            = 4
- Metal Adjacency (mconnec)    = 5
- Regular Adjacencies (connec) = 5
-----------------------------------------------------
-
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: evaluating apos=array([12.35349087, 10.23896157,  7.27688139]) and tgt.coord=[11.94629110107465, 8.15853793603594, 8.032954017778282]
-ADD_ATOM: received tmpconnec[posadded]=1
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-	connectivity verified for atom 0 with label Cl
-LIGAND.Get_denticity: final connectivity is 1
-LIGAND.Get_denticity: checking connectivity of ligand Cl
-LIGAND.Get_denticity: initial connectivity is 1
-Entering COORD_CORR_NONHAPTIC:
-	mconnec=1 in atom idx=0, label=Cl
-	evaluating coordination with metal 
-------------- Cell2mol METAL Object --------------
- Version                      = 0.1
- Type                         = atom
- Sub-Type                     = metal
- Label                        = Fe
- Atomic Number                = 26
- Index in Molecule            = 0
- Metal Adjacency (mconnec)    = 5
- Regular Adjacencies (connec) = 5
-----------------------------------------------------
-
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: evaluating apos=array([7.41166892, 8.48862609, 6.98970086]) and tgt.coord=[8.911524754991575, 7.024564227737649, 7.850924766905802]
-ADD_ATOM: received tmpconnec[posadded]=1
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-	connectivity verified for atom 0 with label Cl
-LIGAND.Get_denticity: final connectivity is 1
-LIGAND.Get_denticity: checking connectivity of ligand Cl
-LIGAND.Get_denticity: initial connectivity is 1
-Entering COORD_CORR_NONHAPTIC:
-	mconnec=2 in atom idx=0, label=Cl
-	evaluating coordination with metal 
-------------- Cell2mol METAL Object --------------
- Version                      = 0.1
- Type                         = atom
- Sub-Type                     = metal
- Label                        = Fe
- Atomic Number                = 26
- Index in Molecule            = 0
- Metal Adjacency (mconnec)    = 5
- Regular Adjacencies (connec) = 5
-----------------------------------------------------
-
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: evaluating apos=array([10.08148014,  8.26170618,  9.5185732 ]) and tgt.coord=[8.911524754991575, 7.024564227737649, 7.850924766905802]
-ADD_ATOM: received tmpconnec[posadded]=1
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-	connectivity verified for atom 0 with label Cl
-	evaluating coordination with metal 
-------------- Cell2mol METAL Object --------------
- Version                      = 0.1
- Type                         = atom
- Sub-Type                     = metal
- Label                        = Fe
- Atomic Number                = 26
- Index in Molecule            = 4
- Metal Adjacency (mconnec)    = 5
- Regular Adjacencies (connec) = 5
-----------------------------------------------------
-
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: evaluating apos=array([10.08148014,  8.26170618,  9.5185732 ]) and tgt.coord=[8.911524754991575, 7.024564227737649, 7.850924766905802]
-ADD_ATOM: received tmpconnec[posadded]=1
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-	connectivity verified for atom 0 with label Cl
-LIGAND.Get_denticity: final connectivity is 2
-LIGAND.Get_denticity: checking connectivity of ligand Cl
-LIGAND.Get_denticity: initial connectivity is 1
-Entering COORD_CORR_NONHAPTIC:
-	mconnec=1 in atom idx=0, label=Cl
-	evaluating coordination with metal 
-------------- Cell2mol METAL Object --------------
- Version                      = 0.1
- Type                         = atom
- Sub-Type                     = metal
- Label                        = Fe
- Atomic Number                = 26
- Index in Molecule            = 0
- Metal Adjacency (mconnec)    = 5
- Regular Adjacencies (connec) = 5
-----------------------------------------------------
-
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: evaluating apos=array([8.50432499, 4.9441406 , 8.6069974 ]) and tgt.coord=[8.911524754991575, 7.024564227737649, 7.850924766905802]
-ADD_ATOM: received tmpconnec[posadded]=1
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-	connectivity verified for atom 0 with label Cl
-LIGAND.Get_denticity: final connectivity is 1
-LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['O']
-LIGAND.SPLIT_LIGAND: conn_coord=[[17.155280860046282, 13.802006245507986, 15.74537136168164]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.66]
-labels=['O'] 1
-indices=None
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-LIGAND.SPLIT_LIGAND: self.indices=[0]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[16.00093332567591, 10.755308243696375, 14.853809245497322]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-labels=['Cl'] 1
-indices=None
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-LIGAND.SPLIT_LIGAND: self.indices=[0]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[13.607178885484336, 13.560517495819077, 15.423881655079633]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-labels=['Cl'] 1
-indices=None
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-LIGAND.SPLIT_LIGAND: self.indices=[0]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[16.043817429227857, 14.002536876218196, 12.550805660505976]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-labels=['Cl'] 1
-indices=None
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-LIGAND.Get_denticity: checking connectivity of ligand H2-O
-LIGAND.Get_denticity: initial connectivity is 1
-Entering COORD_CORR_NONHAPTIC:
-	mconnec=1 in atom idx=0, label=O
-	evaluating coordination with metal 
-------------- Cell2mol METAL Object --------------
- Version                      = 0.1
- Type                         = atom
- Sub-Type                     = metal
- Label                        = Fe
- Atomic Number                = 26
- Index in Molecule            = 0
- Metal Adjacency (mconnec)    = 4
- Regular Adjacencies (connec) = 4
-----------------------------------------------------
-
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 3
-ADD_ATOM: site= 0
-ADD_ATOM: evaluating apos=array([17.15528086, 13.80200625, 15.74537136]) and tgt.coord=[15.678267488174928, 12.996182852633305, 14.560434004344208]
-ADD_ATOM: received tmpconnec[posadded]=1
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-	connectivity verified for atom 0 with label O
-LIGAND.Get_denticity: final connectivity is 1
-LIGAND.Get_denticity: checking connectivity of ligand Cl
-LIGAND.Get_denticity: initial connectivity is 1
-Entering COORD_CORR_NONHAPTIC:
-	mconnec=1 in atom idx=0, label=Cl
-	evaluating coordination with metal 
-------------- Cell2mol METAL Object --------------
- Version                      = 0.1
- Type                         = atom
- Sub-Type                     = metal
- Label                        = Fe
- Atomic Number                = 26
- Index in Molecule            = 0
- Metal Adjacency (mconnec)    = 4
- Regular Adjacencies (connec) = 4
-----------------------------------------------------
-
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: evaluating apos=array([16.00093333, 10.75530824, 14.85380925]) and tgt.coord=[15.678267488174928, 12.996182852633305, 14.560434004344208]
-ADD_ATOM: received tmpconnec[posadded]=1
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-	connectivity verified for atom 0 with label Cl
-LIGAND.Get_denticity: final connectivity is 1
-LIGAND.Get_denticity: checking connectivity of ligand Cl
-LIGAND.Get_denticity: initial connectivity is 1
-Entering COORD_CORR_NONHAPTIC:
-	mconnec=1 in atom idx=0, label=Cl
-	evaluating coordination with metal 
-------------- Cell2mol METAL Object --------------
- Version                      = 0.1
- Type                         = atom
- Sub-Type                     = metal
- Label                        = Fe
- Atomic Number                = 26
- Index in Molecule            = 0
- Metal Adjacency (mconnec)    = 4
- Regular Adjacencies (connec) = 4
-----------------------------------------------------
-
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: evaluating apos=array([13.60717889, 13.5605175 , 15.42388166]) and tgt.coord=[15.678267488174928, 12.996182852633305, 14.560434004344208]
-ADD_ATOM: received tmpconnec[posadded]=1
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-	connectivity verified for atom 0 with label Cl
-LIGAND.Get_denticity: final connectivity is 1
-LIGAND.Get_denticity: checking connectivity of ligand Cl
-LIGAND.Get_denticity: initial connectivity is 1
-Entering COORD_CORR_NONHAPTIC:
-	mconnec=1 in atom idx=0, label=Cl
-	evaluating coordination with metal 
-------------- Cell2mol METAL Object --------------
- Version                      = 0.1
- Type                         = atom
- Sub-Type                     = metal
- Label                        = Fe
- Atomic Number                = 26
- Index in Molecule            = 0
- Metal Adjacency (mconnec)    = 4
- Regular Adjacencies (connec) = 4
-----------------------------------------------------
-
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: evaluating apos=array([16.04381743, 14.00253688, 12.55080566]) and tgt.coord=[15.678267488174928, 12.996182852633305, 14.560434004344208]
-ADD_ATOM: received tmpconnec[posadded]=1
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-	connectivity verified for atom 0 with label Cl
-LIGAND.Get_denticity: final connectivity is 1
-SAVING cell2mol CELL object to /Users/ycho/cell2mol/cell2mol/test/INOVAL/dev_update/Ref_Cell_INOVAL.cell
-ENTERING cell2mol with debug=2
-
-##################
-Checking Missing H
-##################
-Not a Single Molecule has Missing H atoms (apparently)
-CLASSIFY_FRAGMENTS. 39 Blocks sorted as (Molec, Frag, H): 1 22 16
-
-##############################################
-FRAG_RECONSTRUCT. 22 molecules submitted to SEQUENTIAL with Heavy
-##############################################
-FRAG_RECONSTRUCT. 0 molecules and 8 fragments out of SEQUENTIAL with Heavy
-FRAG_RECONSTRUCT. 24 molecules submitted to sequential with All
-FINISHED succesfully
-FRAG_RECONSTRUCT. No remaining Molecules after Hydrogen reconstruction
-MOLECULE.SPLIT COMPLEX: labels=['Fe', 'Fe', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl']
-MOLECULE.SPLIT COMPLEX: metal_idx=[0, 1]
-MOLECULE.SPLIT COMPLEX: rest_idx=[2, 3, 4, 5, 6, 7]
-SPLIT COMPLEX: rest labels: ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl']
-SPLIT COMPLEX: rest coord: [[8.504325, 4.9441406, 8.6069974], [12.3534909, 10.2389616, 7.2768814], [10.0814801, 8.2617062, 9.5185732], [10.7763357, 6.921396, 6.3653056], [7.4116689, 8.4886261, 6.9897009], [13.4461469, 6.6944761, 8.8941779]]
-SPLIT COMPLEX: rest indices: [2, 3, 4, 5, 6, 7]
-SPLIT COMPLEX: rest radii: [1.02, 1.02, 1.02, 1.02, 1.02, 1.02]
-SPLIT COMPLEX: splitting species with 6 atoms in block
-labels=['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl'] 6
-indices=None
-SPLIT COMPLEX: received 6 blocks
-PREPARING BLOCK: [5]
-CREATING LIGAND: Cl
-PREPARING BLOCK: [4]
-CREATING LIGAND: Cl
-PREPARING BLOCK: [3]
-CREATING LIGAND: Cl
-PREPARING BLOCK: [2]
-CREATING LIGAND: Cl
-PREPARING BLOCK: [1]
-CREATING LIGAND: Cl
-PREPARING BLOCK: [0]
-CREATING LIGAND: Cl
-MOLECULE.SPLIT COMPLEX: labels=['Fe', 'Cl', 'Cl', 'Cl', 'O', 'H', 'H']
-MOLECULE.SPLIT COMPLEX: metal_idx=[0]
-MOLECULE.SPLIT COMPLEX: rest_idx=[1, 2, 3, 4, 5, 6]
-SPLIT COMPLEX: rest labels: ['Cl', 'Cl', 'Cl', 'O', 'H', 'H']
-SPLIT COMPLEX: rest coord: [[4.8139984, 1.1805653, 3.3330731], [7.250637, 1.6225847, 0.4599971], [4.8568825, 4.4277939, 1.0300695], [3.702535, 1.3810959, 0.1385074], [2.9430799, 1.4964444, 0.4002737], [3.8799016, 0.5498752, -0.03802600000000034]]
-SPLIT COMPLEX: rest indices: [1, 2, 3, 4, 5, 6]
-SPLIT COMPLEX: rest radii: [1.02, 1.02, 1.02, 0.66, 0.31, 0.31]
-SPLIT COMPLEX: splitting species with 6 atoms in block
-labels=['Cl', 'Cl', 'Cl', 'O', 'H', 'H'] 6
-indices=None
-SPLIT COMPLEX: received 4 blocks
-PREPARING BLOCK: [3, 4, 5]
-CREATING LIGAND: H2-O
-PREPARING BLOCK: [2]
-CREATING LIGAND: Cl
-PREPARING BLOCK: [1]
-CREATING LIGAND: Cl
-PREPARING BLOCK: [0]
-CREATING LIGAND: Cl
-MOLECULE.SPLIT COMPLEX: labels=['Fe', 'Cl', 'Cl', 'Cl', 'O', 'H', 'H']
-MOLECULE.SPLIT COMPLEX: metal_idx=[0]
-MOLECULE.SPLIT COMPLEX: rest_idx=[1, 2, 3, 4, 5, 6]
-SPLIT COMPLEX: rest labels: ['Cl', 'Cl', 'Cl', 'O', 'H', 'H']
-SPLIT COMPLEX: rest coord: [[16.0438174, 14.0025369, 12.5508057], [13.6071789, 13.5605175, 15.4238817], [16.0009333, 10.7553082, 14.8538092], [17.1552809, 13.8020062, 15.7453714], [17.914736, 13.6866578, 15.483605], [16.977914300000002, 14.633227, 15.9219048]]
-SPLIT COMPLEX: rest indices: [1, 2, 3, 4, 5, 6]
-SPLIT COMPLEX: rest radii: [1.02, 1.02, 1.02, 0.66, 0.31, 0.31]
-SPLIT COMPLEX: splitting species with 6 atoms in block
-labels=['Cl', 'Cl', 'Cl', 'O', 'H', 'H'] 6
-indices=None
-SPLIT COMPLEX: received 4 blocks
-PREPARING BLOCK: [3, 4, 5]
-CREATING LIGAND: H2-O
-PREPARING BLOCK: [2]
-CREATING LIGAND: Cl
-PREPARING BLOCK: [1]
-CREATING LIGAND: Cl
-PREPARING BLOCK: [0]
-CREATING LIGAND: Cl
-
-Cell Reconstruction Finished Normally. Total execution time: 5.41 seconds
-Molecule 0 formula=Cl6-Fe2
-New ligand found with: formula Cl added in position 0
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-ligand 1 is the same with 0 in typelist
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-ligand 2 is the same with 0 in typelist
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-ligand 3 is the same with 0 in typelist
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-ligand 4 is the same with 0 in typelist
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-ligand 5 is the same with 0 in typelist
-New Metal Center found with: labels Fe and added in position 1
-COMPARE_METALS. Comparing:
-Fe
-Fe
-Metal 1 is the same with 0 in typelist
-Molecule 1 formula=H10-C4-O
-New molecule found with: formula=H10-C4-O and added in position 2
-Molecule 2 formula=H2-O-Cl3-Fe
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 3
- Formula                      = H2-O
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-COMPARE_SPECIES. FALSE, different natoms:
-New ligand found with: formula H2-O added in position 3
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-ligand 1 is the same with 0 in typelist
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 3
- Formula                      = H2-O
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-COMPARE_SPECIES. FALSE, different natoms:
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-ligand 2 is the same with 0 in typelist
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 3
- Formula                      = H2-O
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-COMPARE_SPECIES. FALSE, different natoms:
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-ligand 3 is the same with 0 in typelist
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 3
- Formula                      = H2-O
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-COMPARE_SPECIES. FALSE, different natoms:
-COMPARE_METALS. Comparing:
-Fe
-Fe
-COMPARE_METALS. Different coordination sphere
-O-Cl3
-Cl4-Fe
-New Metal Center found with: labels Fe and added in position 4
-Molecule 3 formula=H10-C4-O
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 15
- Formula                      = H10-C4-O
- Has Adjacency Matrix         = YES
- Origin                       = cell.reconstruct
----------------------------------------------------
-
-------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 15
- Formula                      = H10-C4-O
- Has Adjacency Matrix         = YES
- Origin                       = cell.reconstruct
----------------------------------------------------
-
-Molecule 3 is the same with 0 in typelist
-Molecule 4 formula=H2-O-Cl3-Fe
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 3
- Formula                      = H2-O
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-COMPARE_SPECIES. FALSE, different natoms:
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 3
- Formula                      = H2-O
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 3
- Formula                      = H2-O
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-ligand 0 is the same with 1 in typelist
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-ligand 1 is the same with 0 in typelist
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 3
- Formula                      = H2-O
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-COMPARE_SPECIES. FALSE, different natoms:
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-ligand 2 is the same with 0 in typelist
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 3
- Formula                      = H2-O
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-COMPARE_SPECIES. FALSE, different natoms:
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-ligand 3 is the same with 0 in typelist
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 3
- Formula                      = H2-O
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
----------------------------------------------------
-
-COMPARE_SPECIES. FALSE, different natoms:
-COMPARE_METALS. Comparing:
-Fe
-Fe
-COMPARE_METALS. Different coordination sphere
-O-Cl3
-Cl4-Fe
-COMPARE_METALS. Comparing:
-Fe
-Fe
-Metal 0 is the same with 1 in typelist
-Molecule 5 formula=H36-C16-N
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 53
- Formula                      = H36-C16-N
- Has Adjacency Matrix         = YES
- Origin                       = cell.reconstruct
----------------------------------------------------
-
-------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 15
- Formula                      = H10-C4-O
- Has Adjacency Matrix         = YES
- Origin                       = cell.reconstruct
----------------------------------------------------
-
-COMPARE_SPECIES. FALSE, different natoms:
-New molecule found with: formula=H36-C16-N and added in position 5
-Molecule 6 formula=H36-C16-N
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 53
- Formula                      = H36-C16-N
- Has Adjacency Matrix         = YES
- Origin                       = cell.reconstruct
----------------------------------------------------
-
-------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 15
- Formula                      = H10-C4-O
- Has Adjacency Matrix         = YES
- Origin                       = cell.reconstruct
----------------------------------------------------
-
-COMPARE_SPECIES. FALSE, different natoms:
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 53
- Formula                      = H36-C16-N
- Has Adjacency Matrix         = YES
- Origin                       = cell.reconstruct
----------------------------------------------------
-
-------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 53
- Formula                      = H36-C16-N
- Has Adjacency Matrix         = YES
- Origin                       = cell.reconstruct
----------------------------------------------------
-
-Molecule 6 is the same with 1 in typelist
-Molecule 7 formula=H36-C16-N
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 53
- Formula                      = H36-C16-N
- Has Adjacency Matrix         = YES
- Origin                       = cell.reconstruct
----------------------------------------------------
-
-------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 15
- Formula                      = H10-C4-O
- Has Adjacency Matrix         = YES
- Origin                       = cell.reconstruct
----------------------------------------------------
-
-COMPARE_SPECIES. FALSE, different natoms:
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 53
- Formula                      = H36-C16-N
- Has Adjacency Matrix         = YES
- Origin                       = cell.reconstruct
----------------------------------------------------
-
-------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 53
- Formula                      = H36-C16-N
- Has Adjacency Matrix         = YES
- Origin                       = cell.reconstruct
----------------------------------------------------
-
-Molecule 7 is the same with 1 in typelist
-Molecule 8 formula=H36-C16-N
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 53
- Formula                      = H36-C16-N
- Has Adjacency Matrix         = YES
- Origin                       = cell.reconstruct
----------------------------------------------------
-
-------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 15
- Formula                      = H10-C4-O
- Has Adjacency Matrix         = YES
- Origin                       = cell.reconstruct
----------------------------------------------------
-
-COMPARE_SPECIES. FALSE, different natoms:
-COMPARE_SPECIES. Comparing:
-------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 53
- Formula                      = H36-C16-N
- Has Adjacency Matrix         = YES
- Origin                       = cell.reconstruct
----------------------------------------------------
-
-------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 53
- Formula                      = H36-C16-N
- Has Adjacency Matrix         = YES
- Origin                       = cell.reconstruct
----------------------------------------------------
-
-Molecule 8 is the same with 1 in typelist
-6 Species (Metal or Ligand or Molecules) to Characterize
-LIGAND.SPLIT_LIGAND: self.indices=[0]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[13.4461469, 6.6944761, 8.8941779]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: evaluating apos=array([13.4461469,  6.6944761,  8.8941779]) and tgt.coord=[11.9462911, 8.1585379, 8.032954]
-ADD_ATOM: received tmpconnec[posadded]=1
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-        GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label Cl
-protonation_states=[------------- Cell2mol Protonation ----------------
- Status                          = True
- Labels                          = ['Cl']
- Type                            = Local
- Atoms added in positions        = [0]
- Atoms blocked (no atoms added)  = [1]
----------------------------------------------------
-]
-    POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-    NEW SELECT FUNCTION: uncorr_total: [-1, -1, -1, -1, -1]
-    NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_abs_atcharge: [1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False]
-    NEW SELECT FUNCTION: coincide: [False, True, False, False, False]
-    NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4]
-    NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4]
-    NEW SELECT FUNCTION: tmplist: [1], including:
-    NEW SELECT FUNCTION: Corr_charge=-1
-    NEW SELECT FUNCTION: Smiles=[Cl-]
-    NEW SELECT FUNCTION: found corr_charges=[-1]
-    NEW SELECT FUNCTION: doing tgt_charge=-1
-    NEW SELECT FUNCTION: charge_state added
-    NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist
-LIGAND.SPLIT_LIGAND: self.indices=[0]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[7.4116689, 8.4886261, 6.9897009]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-LIGAND.SPLIT_LIGAND: self.indices=[0]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[10.7763357, 6.921396, 6.3653056]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-LIGAND.SPLIT_LIGAND: self.indices=[0]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[10.0814801, 8.2617062, 9.5185732]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-LIGAND.SPLIT_LIGAND: self.indices=[0]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[12.3534909, 10.2389616, 7.2768814]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-LIGAND.SPLIT_LIGAND: self.indices=[0]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[8.504325, 4.9441406, 8.6069974]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-    POSCHARGE: doing empty PROTONATION for this specie
-CREATED EMPTY PROTONATION ------------- Cell2mol Protonation ----------------
- Status                          = True
- Labels                          = ['C', 'H', 'H', 'C', 'H', 'H', 'O', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'H']
- Type                            = Empty
- Atoms added in positions        = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
- Atoms blocked (no atoms added)  = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
----------------------------------------------------
-
-    POSCHARGE will try charges [0, -1, 1, -2, 2, -3, 3]
-smiles='[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]
-    NEW SELECT FUNCTION: uncorr_total: [0, 0, 0, 0, 0, 0, 0]
-    NEW SELECT FUNCTION: uncorr_abs_total: [0, 0, 0, 0, 0, 0, 0]
-    NEW SELECT FUNCTION: uncorr_abs_atcharge: [0, 0, 0, 0, 0, 0, 0]
-    NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False, False, False]
-    NEW SELECT FUNCTION: coincide: [True, False, False, False, False, False, False]
-    NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4, 5, 6]
-    NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4, 5, 6]
-    NEW SELECT FUNCTION: tmplist: [0], including:
-    NEW SELECT FUNCTION: Corr_charge=0
-    NEW SELECT FUNCTION: Smiles=[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]
-    NEW SELECT FUNCTION: found corr_charges=[0]
-    NEW SELECT FUNCTION: doing tgt_charge=0
-    NEW SELECT FUNCTION: charge_state added
-    NEW SELECT FUNCTION: Case 1, only one entry for 0 in tmplist
-LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['O']
-LIGAND.SPLIT_LIGAND: conn_coord=[[3.702535, 1.3810959, 0.1385074]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.66]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 3
-ADD_ATOM: site= 0
-ADD_ATOM: evaluating apos=array([3.702535 , 1.3810959, 0.1385074]) and tgt.coord=[5.1795484, 2.1869193, 1.3234448]
-ADD_ATOM: received tmpconnec[posadded]=1
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-        GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label O
-protonation_states=[------------- Cell2mol Protonation ----------------
- Status                          = True
- Labels                          = ['O', 'H', 'H']
- Type                            = Local
- Atoms added in positions        = [0 0 0]
- Atoms blocked (no atoms added)  = [1 0 0]
----------------------------------------------------
-]
-    POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[H]O[H]'
-    POSCHARGE: charge 0 with smiles [H]O[H]
-smiles='[H]O[H]'
-    POSCHARGE: charge 0 with smiles [H]O[H]
-smiles='[H]O[H]'
-    POSCHARGE: charge 0 with smiles [H]O[H]
-smiles='[H]O[H]'
-    POSCHARGE: charge 0 with smiles [H]O[H]
-smiles='[H]O[H]'
-    POSCHARGE: charge 0 with smiles [H]O[H]
-    NEW SELECT FUNCTION: uncorr_total: [0, 0, 0, 0, 0]
-    NEW SELECT FUNCTION: uncorr_abs_total: [0, 0, 0, 0, 0]
-    NEW SELECT FUNCTION: uncorr_abs_atcharge: [0, 0, 0, 0, 0]
-    NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False]
-    NEW SELECT FUNCTION: coincide: [True, False, False, False, False]
-    NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4]
-    NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4]
-    NEW SELECT FUNCTION: tmplist: [0], including:
-    NEW SELECT FUNCTION: Corr_charge=0
-    NEW SELECT FUNCTION: Smiles=[H]O[H]
-    NEW SELECT FUNCTION: found corr_charges=[0]
-    NEW SELECT FUNCTION: doing tgt_charge=0
-    NEW SELECT FUNCTION: charge_state added
-    NEW SELECT FUNCTION: Case 1, only one entry for 0 in tmplist
-LIGAND.SPLIT_LIGAND: self.indices=[0]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[4.8568825, 4.4277939, 1.0300695]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-LIGAND.SPLIT_LIGAND: self.indices=[0]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[7.250637, 1.6225847, 0.4599971]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-LIGAND.SPLIT_LIGAND: self.indices=[0]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[4.8139984, 1.1805653, 3.3330731]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-    POSCHARGE: doing empty PROTONATION for this specie
-CREATED EMPTY PROTONATION ------------- Cell2mol Protonation ----------------
- Status                          = True
- Labels                          = ['N', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'H', 'H']
- Type                            = Empty
- Atoms added in positions        = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
- Atoms blocked (no atoms added)  = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
----------------------------------------------------
-
-    POSCHARGE will try charges [0, -1, 1, -2, 2, -3, 3]
-smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
-    NEW SELECT FUNCTION: uncorr_total: [1, 1, 1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_abs_atcharge: [1, 1, 1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False, False, False]
-    NEW SELECT FUNCTION: coincide: [False, False, True, False, False, False, False]
-    NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4, 5, 6]
-    NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4, 5, 6]
-    NEW SELECT FUNCTION: tmplist: [2], including:
-    NEW SELECT FUNCTION: Corr_charge=1
-    NEW SELECT FUNCTION: Smiles=[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
-    NEW SELECT FUNCTION: found corr_charges=[1]
-    NEW SELECT FUNCTION: doing tgt_charge=1
-    NEW SELECT FUNCTION: charge_state added
-    NEW SELECT FUNCTION: Case 1, only one entry for 1 in tmplist
-BALANCE: iterlist [[-1], [2, 3], [0], [0], [2, 3], [1]]
-BALANCE: unique_indices [0, 0, 0, 0, 0, 0, 1, 1, 2, 3, 0, 0, 0, 4, 2, 3, 0, 0, 0, 4, 5, 5, 5, 5]
-BALANCE: tmpdistr [(-1, 2, 0, 0, 2, 1), (-1, 2, 0, 0, 3, 1), (-1, 3, 0, 0, 2, 1), (-1, 3, 0, 0, 3, 1)]
-BALANCE: alldistr added: [-1, -1, -1, -1, -1, -1, 2, 2, 0, 0, -1, -1, -1, 2, 0, 0, -1, -1, -1, 2, 1, 1, 1, 1]
-d=[-1, -1, -1, -1, -1, -1, 2, 2, 0, 0, -1, -1, -1, 2, 0, 0, -1, -1, -1, 2, 1, 1, 1, 1]
-BALANCE: alldistr added: [-1, -1, -1, -1, -1, -1, 2, 2, 0, 0, -1, -1, -1, 3, 0, 0, -1, -1, -1, 3, 1, 1, 1, 1]
-d=[-1, -1, -1, -1, -1, -1, 2, 2, 0, 0, -1, -1, -1, 2, 0, 0, -1, -1, -1, 2, 1, 1, 1, 1]
-d=[-1, -1, -1, -1, -1, -1, 2, 2, 0, 0, -1, -1, -1, 3, 0, 0, -1, -1, -1, 3, 1, 1, 1, 1]
-BALANCE: alldistr added: [-1, -1, -1, -1, -1, -1, 3, 3, 0, 0, -1, -1, -1, 2, 0, 0, -1, -1, -1, 2, 1, 1, 1, 1]
-d=[-1, -1, -1, -1, -1, -1, 2, 2, 0, 0, -1, -1, -1, 2, 0, 0, -1, -1, -1, 2, 1, 1, 1, 1]
-d=[-1, -1, -1, -1, -1, -1, 2, 2, 0, 0, -1, -1, -1, 3, 0, 0, -1, -1, -1, 3, 1, 1, 1, 1]
-d=[-1, -1, -1, -1, -1, -1, 3, 3, 0, 0, -1, -1, -1, 2, 0, 0, -1, -1, -1, 2, 1, 1, 1, 1]
-BALANCE: alldistr added: [-1, -1, -1, -1, -1, -1, 3, 3, 0, 0, -1, -1, -1, 3, 0, 0, -1, -1, -1, 3, 1, 1, 1, 1]
-d=[-1, -1, -1, -1, -1, -1, 2, 2, 0, 0, -1, -1, -1, 2, 0, 0, -1, -1, -1, 2, 1, 1, 1, 1]
-d=[-1, -1, -1, -1, -1, -1, 2, 2, 0, 0, -1, -1, -1, 3, 0, 0, -1, -1, -1, 3, 1, 1, 1, 1]
-d=[-1, -1, -1, -1, -1, -1, 3, 3, 0, 0, -1, -1, -1, 2, 0, 0, -1, -1, -1, 2, 1, 1, 1, 1]
-d=[-1, -1, -1, -1, -1, -1, 3, 3, 0, 0, -1, -1, -1, 3, 0, 0, -1, -1, -1, 3, 1, 1, 1, 1]
-
-FINAL Charge Distribution: [[-1, -1, -1, -1, -1, -1, 2, 2, 0, 0, -1, -1, -1, 2, 0, 0, -1, -1, -1, 2, 1, 1, 1, 1]]
-
-#########################################
-Assigning Charges and Preparing Molecules
-#########################################
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
- Number of Groups             = 1
----------------------------------------------------
- [0, 1, 2, 3, 4, 5, 10, 11, 12, 16, 17, 18] -1
-Target charge -1 of Cl exists in [-1].
-Cl
-        GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label Cl
-protonation_states=[------------- Cell2mol Protonation ----------------
- Status                          = True
- Labels                          = ['Cl']
- Type                            = Local
- Atoms added in positions        = [0]
- Atoms blocked (no atoms added)  = [1]
----------------------------------------------------
-]
-    POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-    NEW SELECT FUNCTION: uncorr_total: [-1, -1, -1, -1, -1]
-    NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_abs_atcharge: [1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False]
-    NEW SELECT FUNCTION: coincide: [False, True, False, False, False]
-    NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4]
-    NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4]
-    NEW SELECT FUNCTION: tmplist: [1], including:
-    NEW SELECT FUNCTION: Corr_charge=-1
-    NEW SELECT FUNCTION: Smiles=[Cl-]
-    NEW SELECT FUNCTION: found corr_charges=[-1]
-    NEW SELECT FUNCTION: doing tgt_charge=-1
-    NEW SELECT FUNCTION: charge_state added
-    NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist
-Target charge -1 of Cl exists in [-1].
-BUILD BONDS: atom 0 Cl
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Total Charge                 = -1
- Smiles                       = [Cl-]
- Origin                       = split_complex
- Number of Groups             = 1
----------------------------------------------------
- [0, 1, 2, 3, 4, 5, 10, 11, 12, 16, 17, 18] -1
-Target charge -1 of Cl exists in [-1].
-Cl
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: evaluating apos=array([7.4116689, 8.4886261, 6.9897009]) and tgt.coord=[8.9115248, 7.0245642, 7.8509248]
-ADD_ATOM: received tmpconnec[posadded]=1
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-        GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label Cl
-protonation_states=[------------- Cell2mol Protonation ----------------
- Status                          = True
- Labels                          = ['Cl']
- Type                            = Local
- Atoms added in positions        = [0]
- Atoms blocked (no atoms added)  = [1]
----------------------------------------------------
-]
-    POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-    NEW SELECT FUNCTION: uncorr_total: [-1, -1, -1, -1, -1]
-    NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_abs_atcharge: [1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False]
-    NEW SELECT FUNCTION: coincide: [False, True, False, False, False]
-    NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4]
-    NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4]
-    NEW SELECT FUNCTION: tmplist: [1], including:
-    NEW SELECT FUNCTION: Corr_charge=-1
-    NEW SELECT FUNCTION: Smiles=[Cl-]
-    NEW SELECT FUNCTION: found corr_charges=[-1]
-    NEW SELECT FUNCTION: doing tgt_charge=-1
-    NEW SELECT FUNCTION: charge_state added
-    NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist
-Target charge -1 of Cl exists in [-1].
-BUILD BONDS: atom 0 Cl
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Total Charge                 = -1
- Smiles                       = [Cl-]
- Origin                       = split_complex
- Number of Groups             = 1
----------------------------------------------------
- [0, 1, 2, 3, 4, 5, 10, 11, 12, 16, 17, 18] -1
-Target charge -1 of Cl exists in [-1].
-Cl
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: evaluating apos=array([10.7763357,  6.921396 ,  6.3653056]) and tgt.coord=[11.9462911, 8.1585379, 8.032954]
-ADD_ATOM: received tmpconnec[posadded]=1
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: evaluating apos=array([10.7763357,  6.921396 ,  6.3653056]) and tgt.coord=[11.9462911, 8.1585379, 8.032954]
-ADD_ATOM: received tmpconnec[posadded]=1
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-        GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label Cl
-protonation_states=[------------- Cell2mol Protonation ----------------
- Status                          = True
- Labels                          = ['Cl']
- Type                            = Local
- Atoms added in positions        = [0]
- Atoms blocked (no atoms added)  = [1]
----------------------------------------------------
-]
-    POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-    NEW SELECT FUNCTION: uncorr_total: [-1, -1, -1, -1, -1]
-    NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_abs_atcharge: [1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False]
-    NEW SELECT FUNCTION: coincide: [False, True, False, False, False]
-    NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4]
-    NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4]
-    NEW SELECT FUNCTION: tmplist: [1], including:
-    NEW SELECT FUNCTION: Corr_charge=-1
-    NEW SELECT FUNCTION: Smiles=[Cl-]
-    NEW SELECT FUNCTION: found corr_charges=[-1]
-    NEW SELECT FUNCTION: doing tgt_charge=-1
-    NEW SELECT FUNCTION: charge_state added
-    NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist
-Target charge -1 of Cl exists in [-1].
-BUILD BONDS: atom 0 Cl
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Total Charge                 = -1
- Smiles                       = [Cl-]
- Origin                       = split_complex
- Number of Groups             = 1
----------------------------------------------------
- [0, 1, 2, 3, 4, 5, 10, 11, 12, 16, 17, 18] -1
-Target charge -1 of Cl exists in [-1].
-Cl
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: evaluating apos=array([10.0814801,  8.2617062,  9.5185732]) and tgt.coord=[8.9115248, 7.0245642, 7.8509248]
-ADD_ATOM: received tmpconnec[posadded]=1
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: evaluating apos=array([10.0814801,  8.2617062,  9.5185732]) and tgt.coord=[8.9115248, 7.0245642, 7.8509248]
-ADD_ATOM: received tmpconnec[posadded]=1
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-        GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label Cl
-protonation_states=[------------- Cell2mol Protonation ----------------
- Status                          = True
- Labels                          = ['Cl']
- Type                            = Local
- Atoms added in positions        = [0]
- Atoms blocked (no atoms added)  = [1]
----------------------------------------------------
-]
-    POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-    NEW SELECT FUNCTION: uncorr_total: [-1, -1, -1, -1, -1]
-    NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_abs_atcharge: [1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False]
-    NEW SELECT FUNCTION: coincide: [False, True, False, False, False]
-    NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4]
-    NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4]
-    NEW SELECT FUNCTION: tmplist: [1], including:
-    NEW SELECT FUNCTION: Corr_charge=-1
-    NEW SELECT FUNCTION: Smiles=[Cl-]
-    NEW SELECT FUNCTION: found corr_charges=[-1]
-    NEW SELECT FUNCTION: doing tgt_charge=-1
-    NEW SELECT FUNCTION: charge_state added
-    NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist
-Target charge -1 of Cl exists in [-1].
-BUILD BONDS: atom 0 Cl
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Total Charge                 = -1
- Smiles                       = [Cl-]
- Origin                       = split_complex
- Number of Groups             = 1
----------------------------------------------------
- [0, 1, 2, 3, 4, 5, 10, 11, 12, 16, 17, 18] -1
-Target charge -1 of Cl exists in [-1].
-Cl
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: evaluating apos=array([12.3534909, 10.2389616,  7.2768814]) and tgt.coord=[11.9462911, 8.1585379, 8.032954]
-ADD_ATOM: received tmpconnec[posadded]=1
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-        GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label Cl
-protonation_states=[------------- Cell2mol Protonation ----------------
- Status                          = True
- Labels                          = ['Cl']
- Type                            = Local
- Atoms added in positions        = [0]
- Atoms blocked (no atoms added)  = [1]
----------------------------------------------------
-]
-    POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-    NEW SELECT FUNCTION: uncorr_total: [-1, -1, -1, -1, -1]
-    NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_abs_atcharge: [1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False]
-    NEW SELECT FUNCTION: coincide: [False, True, False, False, False]
-    NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4]
-    NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4]
-    NEW SELECT FUNCTION: tmplist: [1], including:
-    NEW SELECT FUNCTION: Corr_charge=-1
-    NEW SELECT FUNCTION: Smiles=[Cl-]
-    NEW SELECT FUNCTION: found corr_charges=[-1]
-    NEW SELECT FUNCTION: doing tgt_charge=-1
-    NEW SELECT FUNCTION: charge_state added
-    NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist
-Target charge -1 of Cl exists in [-1].
-BUILD BONDS: atom 0 Cl
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Total Charge                 = -1
- Smiles                       = [Cl-]
- Origin                       = split_complex
- Number of Groups             = 1
----------------------------------------------------
- [0, 1, 2, 3, 4, 5, 10, 11, 12, 16, 17, 18] -1
-Target charge -1 of Cl exists in [-1].
-Cl
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: evaluating apos=array([8.504325 , 4.9441406, 8.6069974]) and tgt.coord=[8.9115248, 7.0245642, 7.8509248]
-ADD_ATOM: received tmpconnec[posadded]=1
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-        GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label Cl
-protonation_states=[------------- Cell2mol Protonation ----------------
- Status                          = True
- Labels                          = ['Cl']
- Type                            = Local
- Atoms added in positions        = [0]
- Atoms blocked (no atoms added)  = [1]
----------------------------------------------------
-]
-    POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-    NEW SELECT FUNCTION: uncorr_total: [-1, -1, -1, -1, -1]
-    NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_abs_atcharge: [1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False]
-    NEW SELECT FUNCTION: coincide: [False, True, False, False, False]
-    NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4]
-    NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4]
-    NEW SELECT FUNCTION: tmplist: [1], including:
-    NEW SELECT FUNCTION: Corr_charge=-1
-    NEW SELECT FUNCTION: Smiles=[Cl-]
-    NEW SELECT FUNCTION: found corr_charges=[-1]
-    NEW SELECT FUNCTION: doing tgt_charge=-1
-    NEW SELECT FUNCTION: charge_state added
-    NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist
-Target charge -1 of Cl exists in [-1].
-BUILD BONDS: atom 0 Cl
-------------- Cell2mol METAL Object --------------
- Version                      = 0.1
- Type                         = atom
- Sub-Type                     = metal
- Label                        = Fe
- Atomic Number                = 26
- Index in Molecule            = 0
- Metal Adjacency (mconnec)    = 5
- Regular Adjacencies (connec) = 5
- Coordination Sphere Formula  = Cl4-Fe
- Possible Charges             = [2, 3]
-----------------------------------------------------
- [6, 7] 2
-Target charge 2 of Fe exists in [2, 3].
-Fe
-Target charge 2 of Fe exists in [2, 3].
-------------- Cell2mol METAL Object --------------
- Version                      = 0.1
- Type                         = atom
- Sub-Type                     = metal
- Label                        = Fe
- Atomic Number                = 26
- Index in Molecule            = 0
- Metal Adjacency (mconnec)    = 5
- Regular Adjacencies (connec) = 5
- Atom Charge                  = 2
- Coordination Sphere Formula  = Cl4-Fe
- Possible Charges             = [2, 3]
-----------------------------------------------------
- [6, 7] 2
-Target charge 2 of Fe exists in [2, 3].
-Fe
-Target charge 2 of Fe exists in [2, 3].
-------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 15
- Formula                      = H10-C4-O
- Has Adjacency Matrix         = YES
- Origin                       = cell.reconstruct
----------------------------------------------------
- [8, 14] 0
-Target charge 0 of H10-C4-O exists in [0].
-H10-C4-O
-    POSCHARGE: doing empty PROTONATION for this specie
-CREATED EMPTY PROTONATION ------------- Cell2mol Protonation ----------------
- Status                          = True
- Labels                          = ['C', 'H', 'H', 'C', 'H', 'H', 'O', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'H']
- Type                            = Empty
- Atoms added in positions        = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
- Atoms blocked (no atoms added)  = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
----------------------------------------------------
-
-    POSCHARGE will try charges [0, -1, 1, -2, 2, -3, 3]
-smiles='[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]
-    NEW SELECT FUNCTION: uncorr_total: [0, 0, 0, 0, 0, 0, 0]
-    NEW SELECT FUNCTION: uncorr_abs_total: [0, 0, 0, 0, 0, 0, 0]
-    NEW SELECT FUNCTION: uncorr_abs_atcharge: [0, 0, 0, 0, 0, 0, 0]
-    NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False, False, False]
-    NEW SELECT FUNCTION: coincide: [True, False, False, False, False, False, False]
-    NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4, 5, 6]
-    NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4, 5, 6]
-    NEW SELECT FUNCTION: tmplist: [0], including:
-    NEW SELECT FUNCTION: Corr_charge=0
-    NEW SELECT FUNCTION: Smiles=[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]
-    NEW SELECT FUNCTION: found corr_charges=[0]
-    NEW SELECT FUNCTION: doing tgt_charge=0
-    NEW SELECT FUNCTION: charge_state added
-    NEW SELECT FUNCTION: Case 1, only one entry for 0 in tmplist
-Target charge 0 of H10-C4-O exists in [0].
-BUILD BONDS: atom 0 C
-BUILD BONDS: bond 0 1 1.0 C H H
-BUILD BONDS: bond 0 2 1.0 C H H
-BUILD BONDS: bond 0 3 1.0 C C C
-BUILD BONDS: bond 0 6 1.0 C O O
-BUILD BONDS: atom 1 H
-BUILD BONDS: bond 0 1 1.0 C H H
-BUILD BONDS: atom 2 H
-BUILD BONDS: bond 0 2 1.0 C H H
-BUILD BONDS: atom 3 C
-BUILD BONDS: bond 0 3 1.0 C C C
-BUILD BONDS: bond 3 4 1.0 C H H
-BUILD BONDS: bond 3 5 1.0 C H H
-BUILD BONDS: bond 3 14 1.0 C H H
-BUILD BONDS: atom 4 H
-BUILD BONDS: bond 3 4 1.0 C H H
-BUILD BONDS: atom 5 H
-BUILD BONDS: bond 3 5 1.0 C H H
-BUILD BONDS: atom 6 O
-BUILD BONDS: bond 0 6 1.0 C O O
-BUILD BONDS: bond 6 7 1.0 O C C
-BUILD BONDS: atom 7 C
-BUILD BONDS: bond 6 7 1.0 O C C
-BUILD BONDS: bond 7 8 1.0 C H H
-BUILD BONDS: bond 7 9 1.0 C H H
-BUILD BONDS: bond 7 10 1.0 C C C
-BUILD BONDS: atom 8 H
-BUILD BONDS: bond 7 8 1.0 C H H
-BUILD BONDS: atom 9 H
-BUILD BONDS: bond 7 9 1.0 C H H
-BUILD BONDS: atom 10 C
-BUILD BONDS: bond 7 10 1.0 C C C
-BUILD BONDS: bond 10 11 1.0 C H H
-BUILD BONDS: bond 10 12 1.0 C H H
-BUILD BONDS: bond 10 13 1.0 C H H
-BUILD BONDS: atom 11 H
-BUILD BONDS: bond 10 11 1.0 C H H
-BUILD BONDS: atom 12 H
-BUILD BONDS: bond 10 12 1.0 C H H
-BUILD BONDS: atom 13 H
-BUILD BONDS: bond 10 13 1.0 C H H
-BUILD BONDS: atom 14 H
-BUILD BONDS: bond 3 14 1.0 C H H
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 3
- Formula                      = H2-O
- Has Adjacency Matrix         = YES
- Origin                       = split_complex
- Number of Groups             = 1
----------------------------------------------------
- [9, 15] 0
-Target charge 0 of H2-O exists in [0].
-H2-O
-        GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label O
-protonation_states=[------------- Cell2mol Protonation ----------------
- Status                          = True
- Labels                          = ['O', 'H', 'H']
- Type                            = Local
- Atoms added in positions        = [0 0 0]
- Atoms blocked (no atoms added)  = [1 0 0]
----------------------------------------------------
-]
-    POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[H]O[H]'
-    POSCHARGE: charge 0 with smiles [H]O[H]
-smiles='[H]O[H]'
-    POSCHARGE: charge 0 with smiles [H]O[H]
-smiles='[H]O[H]'
-    POSCHARGE: charge 0 with smiles [H]O[H]
-smiles='[H]O[H]'
-    POSCHARGE: charge 0 with smiles [H]O[H]
-smiles='[H]O[H]'
-    POSCHARGE: charge 0 with smiles [H]O[H]
-    NEW SELECT FUNCTION: uncorr_total: [0, 0, 0, 0, 0]
-    NEW SELECT FUNCTION: uncorr_abs_total: [0, 0, 0, 0, 0]
-    NEW SELECT FUNCTION: uncorr_abs_atcharge: [0, 0, 0, 0, 0]
-    NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False]
-    NEW SELECT FUNCTION: coincide: [True, False, False, False, False]
-    NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4]
-    NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4]
-    NEW SELECT FUNCTION: tmplist: [0], including:
-    NEW SELECT FUNCTION: Corr_charge=0
-    NEW SELECT FUNCTION: Smiles=[H]O[H]
-    NEW SELECT FUNCTION: found corr_charges=[0]
-    NEW SELECT FUNCTION: doing tgt_charge=0
-    NEW SELECT FUNCTION: charge_state added
-    NEW SELECT FUNCTION: Case 1, only one entry for 0 in tmplist
-Target charge 0 of H2-O exists in [0].
-BUILD BONDS: atom 0 O
-BUILD BONDS: bond 0 1 1.0 O H H
-BUILD BONDS: bond 0 2 1.0 O H H
-BUILD BONDS: atom 1 H
-BUILD BONDS: bond 0 1 1.0 O H H
-BUILD BONDS: atom 2 H
-BUILD BONDS: bond 0 2 1.0 O H H
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Total Charge                 = -1
- Smiles                       = [Cl-]
- Origin                       = split_complex
- Number of Groups             = 1
----------------------------------------------------
- [0, 1, 2, 3, 4, 5, 10, 11, 12, 16, 17, 18] -1
-Target charge -1 of Cl exists in [-1].
-Cl
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: evaluating apos=array([4.8568825, 4.4277939, 1.0300695]) and tgt.coord=[5.1795484, 2.1869193, 1.3234448]
-ADD_ATOM: received tmpconnec[posadded]=1
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-        GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label Cl
-protonation_states=[------------- Cell2mol Protonation ----------------
- Status                          = True
- Labels                          = ['Cl']
- Type                            = Local
- Atoms added in positions        = [0]
- Atoms blocked (no atoms added)  = [1]
----------------------------------------------------
-]
-    POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-    NEW SELECT FUNCTION: uncorr_total: [-1, -1, -1, -1, -1]
-    NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_abs_atcharge: [1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False]
-    NEW SELECT FUNCTION: coincide: [False, True, False, False, False]
-    NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4]
-    NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4]
-    NEW SELECT FUNCTION: tmplist: [1], including:
-    NEW SELECT FUNCTION: Corr_charge=-1
-    NEW SELECT FUNCTION: Smiles=[Cl-]
-    NEW SELECT FUNCTION: found corr_charges=[-1]
-    NEW SELECT FUNCTION: doing tgt_charge=-1
-    NEW SELECT FUNCTION: charge_state added
-    NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist
-Target charge -1 of Cl exists in [-1].
-BUILD BONDS: atom 0 Cl
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Total Charge                 = -1
- Smiles                       = [Cl-]
- Origin                       = split_complex
- Number of Groups             = 1
----------------------------------------------------
- [0, 1, 2, 3, 4, 5, 10, 11, 12, 16, 17, 18] -1
-Target charge -1 of Cl exists in [-1].
-Cl
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: evaluating apos=array([7.250637 , 1.6225847, 0.4599971]) and tgt.coord=[5.1795484, 2.1869193, 1.3234448]
-ADD_ATOM: received tmpconnec[posadded]=1
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-        GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label Cl
-protonation_states=[------------- Cell2mol Protonation ----------------
- Status                          = True
- Labels                          = ['Cl']
- Type                            = Local
- Atoms added in positions        = [0]
- Atoms blocked (no atoms added)  = [1]
----------------------------------------------------
-]
-    POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-    NEW SELECT FUNCTION: uncorr_total: [-1, -1, -1, -1, -1]
-    NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_abs_atcharge: [1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False]
-    NEW SELECT FUNCTION: coincide: [False, True, False, False, False]
-    NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4]
-    NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4]
-    NEW SELECT FUNCTION: tmplist: [1], including:
-    NEW SELECT FUNCTION: Corr_charge=-1
-    NEW SELECT FUNCTION: Smiles=[Cl-]
-    NEW SELECT FUNCTION: found corr_charges=[-1]
-    NEW SELECT FUNCTION: doing tgt_charge=-1
-    NEW SELECT FUNCTION: charge_state added
-    NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist
-Target charge -1 of Cl exists in [-1].
-BUILD BONDS: atom 0 Cl
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Total Charge                 = -1
- Smiles                       = [Cl-]
- Origin                       = split_complex
- Number of Groups             = 1
----------------------------------------------------
- [0, 1, 2, 3, 4, 5, 10, 11, 12, 16, 17, 18] -1
-Target charge -1 of Cl exists in [-1].
-Cl
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: evaluating apos=array([4.8139984, 1.1805653, 3.3330731]) and tgt.coord=[5.1795484, 2.1869193, 1.3234448]
-ADD_ATOM: received tmpconnec[posadded]=1
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-        GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label Cl
-protonation_states=[------------- Cell2mol Protonation ----------------
- Status                          = True
- Labels                          = ['Cl']
- Type                            = Local
- Atoms added in positions        = [0]
- Atoms blocked (no atoms added)  = [1]
----------------------------------------------------
-]
-    POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-    NEW SELECT FUNCTION: uncorr_total: [-1, -1, -1, -1, -1]
-    NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_abs_atcharge: [1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False]
-    NEW SELECT FUNCTION: coincide: [False, True, False, False, False]
-    NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4]
-    NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4]
-    NEW SELECT FUNCTION: tmplist: [1], including:
-    NEW SELECT FUNCTION: Corr_charge=-1
-    NEW SELECT FUNCTION: Smiles=[Cl-]
-    NEW SELECT FUNCTION: found corr_charges=[-1]
-    NEW SELECT FUNCTION: doing tgt_charge=-1
-    NEW SELECT FUNCTION: charge_state added
-    NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist
-Target charge -1 of Cl exists in [-1].
-BUILD BONDS: atom 0 Cl
-------------- Cell2mol METAL Object --------------
- Version                      = 0.1
- Type                         = atom
- Sub-Type                     = metal
- Label                        = Fe
- Atomic Number                = 26
- Index in Molecule            = 0
- Metal Adjacency (mconnec)    = 4
- Regular Adjacencies (connec) = 4
- Coordination Sphere Formula  = O-Cl3
- Possible Charges             = [2, 3]
-----------------------------------------------------
- [13, 19] 2
-Target charge 2 of Fe exists in [2, 3].
-Fe
-Target charge 2 of Fe exists in [2, 3].
-------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 15
- Formula                      = H10-C4-O
- Has Adjacency Matrix         = YES
- Total Charge                 = 0
- Smiles                       = [H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]
- Origin                       = cell.reconstruct
----------------------------------------------------
- [8, 14] 0
-Target charge 0 of H10-C4-O exists in [0].
-H10-C4-O
-    POSCHARGE: doing empty PROTONATION for this specie
-CREATED EMPTY PROTONATION ------------- Cell2mol Protonation ----------------
- Status                          = True
- Labels                          = ['C', 'H', 'H', 'O', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'H']
- Type                            = Empty
- Atoms added in positions        = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
- Atoms blocked (no atoms added)  = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
----------------------------------------------------
-
-    POSCHARGE will try charges [0, -1, 1, -2, 2, -3, 3]
-smiles='[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]
-    NEW SELECT FUNCTION: uncorr_total: [0, 0, 0, 0, 0, 0, 0]
-    NEW SELECT FUNCTION: uncorr_abs_total: [0, 0, 0, 0, 0, 0, 0]
-    NEW SELECT FUNCTION: uncorr_abs_atcharge: [0, 0, 0, 0, 0, 0, 0]
-    NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False, False, False]
-    NEW SELECT FUNCTION: coincide: [True, False, False, False, False, False, False]
-    NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4, 5, 6]
-    NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4, 5, 6]
-    NEW SELECT FUNCTION: tmplist: [0], including:
-    NEW SELECT FUNCTION: Corr_charge=0
-    NEW SELECT FUNCTION: Smiles=[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]
-    NEW SELECT FUNCTION: found corr_charges=[0]
-    NEW SELECT FUNCTION: doing tgt_charge=0
-    NEW SELECT FUNCTION: charge_state added
-    NEW SELECT FUNCTION: Case 1, only one entry for 0 in tmplist
-Target charge 0 of H10-C4-O exists in [0].
-BUILD BONDS: atom 0 C
-BUILD BONDS: bond 0 1 1.0 C H H
-BUILD BONDS: bond 0 2 1.0 C H H
-BUILD BONDS: bond 0 3 1.0 C O O
-BUILD BONDS: bond 0 4 1.0 C C C
-BUILD BONDS: atom 1 H
-BUILD BONDS: bond 0 1 1.0 C H H
-BUILD BONDS: atom 2 H
-BUILD BONDS: bond 0 2 1.0 C H H
-BUILD BONDS: atom 3 O
-BUILD BONDS: bond 0 3 1.0 C O O
-BUILD BONDS: bond 3 7 1.0 O C C
-BUILD BONDS: atom 4 C
-BUILD BONDS: bond 0 4 1.0 C C C
-BUILD BONDS: bond 4 5 1.0 C H H
-BUILD BONDS: bond 4 6 1.0 C H H
-BUILD BONDS: bond 4 14 1.0 C H H
-BUILD BONDS: atom 5 H
-BUILD BONDS: bond 4 5 1.0 C H H
-BUILD BONDS: atom 6 H
-BUILD BONDS: bond 4 6 1.0 C H H
-BUILD BONDS: atom 7 C
-BUILD BONDS: bond 3 7 1.0 O C C
-BUILD BONDS: bond 7 8 1.0 C H H
-BUILD BONDS: bond 7 9 1.0 C H H
-BUILD BONDS: bond 7 10 1.0 C C C
-BUILD BONDS: atom 8 H
-BUILD BONDS: bond 7 8 1.0 C H H
-BUILD BONDS: atom 9 H
-BUILD BONDS: bond 7 9 1.0 C H H
-BUILD BONDS: atom 10 C
-BUILD BONDS: bond 7 10 1.0 C C C
-BUILD BONDS: bond 10 11 1.0 C H H
-BUILD BONDS: bond 10 12 1.0 C H H
-BUILD BONDS: bond 10 13 1.0 C H H
-BUILD BONDS: atom 11 H
-BUILD BONDS: bond 10 11 1.0 C H H
-BUILD BONDS: atom 12 H
-BUILD BONDS: bond 10 12 1.0 C H H
-BUILD BONDS: atom 13 H
-BUILD BONDS: bond 10 13 1.0 C H H
-BUILD BONDS: atom 14 H
-BUILD BONDS: bond 4 14 1.0 C H H
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 3
- Formula                      = H2-O
- Has Adjacency Matrix         = YES
- Total Charge                 = 0
- Smiles                       = [H]O[H]
- Origin                       = split_complex
- Number of Groups             = 1
----------------------------------------------------
- [9, 15] 0
-Target charge 0 of H2-O exists in [0].
-H2-O
-LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['O']
-LIGAND.SPLIT_LIGAND: conn_coord=[[17.1552809, 13.8020062, 15.7453714]]
-LIGAND.SPLIT_LIGAND: conn_radii=[0.66]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 3
-ADD_ATOM: site= 0
-ADD_ATOM: evaluating apos=array([17.1552809, 13.8020062, 15.7453714]) and tgt.coord=[15.6782675, 12.9961829, 14.560434]
-ADD_ATOM: received tmpconnec[posadded]=1
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-        GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label O
-protonation_states=[------------- Cell2mol Protonation ----------------
- Status                          = True
- Labels                          = ['O', 'H', 'H']
- Type                            = Local
- Atoms added in positions        = [0 0 0]
- Atoms blocked (no atoms added)  = [1 0 0]
----------------------------------------------------
-]
-    POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[H]O[H]'
-    POSCHARGE: charge 0 with smiles [H]O[H]
-smiles='[H]O[H]'
-    POSCHARGE: charge 0 with smiles [H]O[H]
-smiles='[H]O[H]'
-    POSCHARGE: charge 0 with smiles [H]O[H]
-smiles='[H]O[H]'
-    POSCHARGE: charge 0 with smiles [H]O[H]
-smiles='[H]O[H]'
-    POSCHARGE: charge 0 with smiles [H]O[H]
-    NEW SELECT FUNCTION: uncorr_total: [0, 0, 0, 0, 0]
-    NEW SELECT FUNCTION: uncorr_abs_total: [0, 0, 0, 0, 0]
-    NEW SELECT FUNCTION: uncorr_abs_atcharge: [0, 0, 0, 0, 0]
-    NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False]
-    NEW SELECT FUNCTION: coincide: [True, False, False, False, False]
-    NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4]
-    NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4]
-    NEW SELECT FUNCTION: tmplist: [0], including:
-    NEW SELECT FUNCTION: Corr_charge=0
-    NEW SELECT FUNCTION: Smiles=[H]O[H]
-    NEW SELECT FUNCTION: found corr_charges=[0]
-    NEW SELECT FUNCTION: doing tgt_charge=0
-    NEW SELECT FUNCTION: charge_state added
-    NEW SELECT FUNCTION: Case 1, only one entry for 0 in tmplist
-Target charge 0 of H2-O exists in [0].
-BUILD BONDS: atom 0 O
-BUILD BONDS: bond 0 1 1.0 O H H
-BUILD BONDS: bond 0 2 1.0 O H H
-BUILD BONDS: atom 1 H
-BUILD BONDS: bond 0 1 1.0 O H H
-BUILD BONDS: atom 2 H
-BUILD BONDS: bond 0 2 1.0 O H H
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Total Charge                 = -1
- Smiles                       = [Cl-]
- Origin                       = split_complex
- Number of Groups             = 1
----------------------------------------------------
- [0, 1, 2, 3, 4, 5, 10, 11, 12, 16, 17, 18] -1
-Target charge -1 of Cl exists in [-1].
-Cl
-LIGAND.SPLIT_LIGAND: self.indices=[0]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[16.0009333, 10.7553082, 14.8538092]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: evaluating apos=array([16.0009333, 10.7553082, 14.8538092]) and tgt.coord=[15.6782675, 12.9961829, 14.560434]
-ADD_ATOM: received tmpconnec[posadded]=1
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-        GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label Cl
-protonation_states=[------------- Cell2mol Protonation ----------------
- Status                          = True
- Labels                          = ['Cl']
- Type                            = Local
- Atoms added in positions        = [0]
- Atoms blocked (no atoms added)  = [1]
----------------------------------------------------
-]
-    POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-    NEW SELECT FUNCTION: uncorr_total: [-1, -1, -1, -1, -1]
-    NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_abs_atcharge: [1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False]
-    NEW SELECT FUNCTION: coincide: [False, True, False, False, False]
-    NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4]
-    NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4]
-    NEW SELECT FUNCTION: tmplist: [1], including:
-    NEW SELECT FUNCTION: Corr_charge=-1
-    NEW SELECT FUNCTION: Smiles=[Cl-]
-    NEW SELECT FUNCTION: found corr_charges=[-1]
-    NEW SELECT FUNCTION: doing tgt_charge=-1
-    NEW SELECT FUNCTION: charge_state added
-    NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist
-Target charge -1 of Cl exists in [-1].
-BUILD BONDS: atom 0 Cl
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Total Charge                 = -1
- Smiles                       = [Cl-]
- Origin                       = split_complex
- Number of Groups             = 1
----------------------------------------------------
- [0, 1, 2, 3, 4, 5, 10, 11, 12, 16, 17, 18] -1
-Target charge -1 of Cl exists in [-1].
-Cl
-LIGAND.SPLIT_LIGAND: self.indices=[0]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[13.6071789, 13.5605175, 15.4238817]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: evaluating apos=array([13.6071789, 13.5605175, 15.4238817]) and tgt.coord=[15.6782675, 12.9961829, 14.560434]
-ADD_ATOM: received tmpconnec[posadded]=1
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-        GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label Cl
-protonation_states=[------------- Cell2mol Protonation ----------------
- Status                          = True
- Labels                          = ['Cl']
- Type                            = Local
- Atoms added in positions        = [0]
- Atoms blocked (no atoms added)  = [1]
----------------------------------------------------
-]
-    POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-    NEW SELECT FUNCTION: uncorr_total: [-1, -1, -1, -1, -1]
-    NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_abs_atcharge: [1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False]
-    NEW SELECT FUNCTION: coincide: [False, True, False, False, False]
-    NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4]
-    NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4]
-    NEW SELECT FUNCTION: tmplist: [1], including:
-    NEW SELECT FUNCTION: Corr_charge=-1
-    NEW SELECT FUNCTION: Smiles=[Cl-]
-    NEW SELECT FUNCTION: found corr_charges=[-1]
-    NEW SELECT FUNCTION: doing tgt_charge=-1
-    NEW SELECT FUNCTION: charge_state added
-    NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist
-Target charge -1 of Cl exists in [-1].
-BUILD BONDS: atom 0 Cl
-------------- Cell2mol LIGAND Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = ligand
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Total Charge                 = -1
- Smiles                       = [Cl-]
- Origin                       = split_complex
- Number of Groups             = 1
----------------------------------------------------
- [0, 1, 2, 3, 4, 5, 10, 11, 12, 16, 17, 18] -1
-Target charge -1 of Cl exists in [-1].
-Cl
-LIGAND.SPLIT_LIGAND: self.indices=[0]
-LIGAND.SPLIT_LIGAND: conn_idx=[0]
-LIGAND.SPLIT_LIGAND: conn_labels=['Cl']
-LIGAND.SPLIT_LIGAND: conn_coord=[[16.0438174, 14.0025369, 12.5508057]]
-LIGAND.SPLIT_LIGAND: conn_radii=[1.02]
-blocklist=[[0]]
-LIGAND.SPLIT_LIGAND: block=[0]
-ADD_ATOM: Metalist length 1
-ADD_ATOM: Ligand Atoms 1
-ADD_ATOM: site= 0
-ADD_ATOM: evaluating apos=array([16.0438174, 14.0025369, 12.5508057]) and tgt.coord=[15.6782675, 12.9961829, 14.560434]
-ADD_ATOM: received tmpconnec[posadded]=1
-ADD_ATOM: Chosen Metal index None. H is added at site 0
-        GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label Cl
-protonation_states=[------------- Cell2mol Protonation ----------------
- Status                          = True
- Labels                          = ['Cl']
- Type                            = Local
- Atoms added in positions        = [0]
- Atoms blocked (no atoms added)  = [1]
----------------------------------------------------
-]
-    POSCHARGE will try charges [0, -1, 1, -2, 2]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-smiles='[Cl-]'
-    POSCHARGE: charge 0 with smiles [Cl-]
-    NEW SELECT FUNCTION: uncorr_total: [-1, -1, -1, -1, -1]
-    NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_abs_atcharge: [1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False]
-    NEW SELECT FUNCTION: coincide: [False, True, False, False, False]
-    NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4]
-    NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4]
-    NEW SELECT FUNCTION: tmplist: [1], including:
-    NEW SELECT FUNCTION: Corr_charge=-1
-    NEW SELECT FUNCTION: Smiles=[Cl-]
-    NEW SELECT FUNCTION: found corr_charges=[-1]
-    NEW SELECT FUNCTION: doing tgt_charge=-1
-    NEW SELECT FUNCTION: charge_state added
-    NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist
-Target charge -1 of Cl exists in [-1].
-BUILD BONDS: atom 0 Cl
-------------- Cell2mol METAL Object --------------
- Version                      = 0.1
- Type                         = atom
- Sub-Type                     = metal
- Label                        = Fe
- Atomic Number                = 26
- Index in Molecule            = 0
- Metal Adjacency (mconnec)    = 4
- Regular Adjacencies (connec) = 4
- Atom Charge                  = 2.0
- Coordination Sphere Formula  = O-Cl3
- Possible Charges             = [2, 3]
-----------------------------------------------------
- [13, 19] 2
-Target charge 2 of Fe exists in [2, 3].
-Fe
-Target charge 2 of Fe exists in [2, 3].
-------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 53
- Formula                      = H36-C16-N
- Has Adjacency Matrix         = YES
- Origin                       = cell.reconstruct
----------------------------------------------------
- [20, 21, 22, 23] 1
-Target charge 1 of H36-C16-N exists in [1].
-H36-C16-N
-    POSCHARGE: doing empty PROTONATION for this specie
-CREATED EMPTY PROTONATION ------------- Cell2mol Protonation ----------------
- Status                          = True
- Labels                          = ['N', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'H', 'H']
- Type                            = Empty
- Atoms added in positions        = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
- Atoms blocked (no atoms added)  = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
----------------------------------------------------
-
-    POSCHARGE will try charges [0, -1, 1, -2, 2, -3, 3]
-smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
-    NEW SELECT FUNCTION: uncorr_total: [1, 1, 1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_abs_atcharge: [1, 1, 1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False, False, False]
-    NEW SELECT FUNCTION: coincide: [False, False, True, False, False, False, False]
-    NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4, 5, 6]
-    NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4, 5, 6]
-    NEW SELECT FUNCTION: tmplist: [2], including:
-    NEW SELECT FUNCTION: Corr_charge=1
-    NEW SELECT FUNCTION: Smiles=[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
-    NEW SELECT FUNCTION: found corr_charges=[1]
-    NEW SELECT FUNCTION: doing tgt_charge=1
-    NEW SELECT FUNCTION: charge_state added
-    NEW SELECT FUNCTION: Case 1, only one entry for 1 in tmplist
-Target charge 1 of H36-C16-N exists in [1].
-BUILD BONDS: atom 0 N
-BUILD BONDS: bond 0 4 1.0 N C C
-BUILD BONDS: bond 0 13 1.0 N C C
-BUILD BONDS: bond 0 16 1.0 N C C
-BUILD BONDS: bond 0 21 1.0 N C C
-BUILD BONDS: atom 1 C
-BUILD BONDS: bond 1 2 1.0 C H H
-BUILD BONDS: bond 1 3 1.0 C H H
-BUILD BONDS: bond 1 21 1.0 C C C
-BUILD BONDS: bond 1 24 1.0 C C C
-BUILD BONDS: atom 2 H
-BUILD BONDS: bond 1 2 1.0 C H H
-BUILD BONDS: atom 3 H
-BUILD BONDS: bond 1 3 1.0 C H H
-BUILD BONDS: atom 4 C
-BUILD BONDS: bond 0 4 1.0 N C C
-BUILD BONDS: bond 4 5 1.0 C H H
-BUILD BONDS: bond 4 6 1.0 C H H
-BUILD BONDS: bond 4 7 1.0 C C C
-BUILD BONDS: atom 5 H
-BUILD BONDS: bond 4 5 1.0 C H H
-BUILD BONDS: atom 6 H
-BUILD BONDS: bond 4 6 1.0 C H H
-BUILD BONDS: atom 7 C
-BUILD BONDS: bond 4 7 1.0 C C C
-BUILD BONDS: bond 7 8 1.0 C H H
-BUILD BONDS: bond 7 9 1.0 C H H
-BUILD BONDS: bond 7 10 1.0 C C C
-BUILD BONDS: atom 8 H
-BUILD BONDS: bond 7 8 1.0 C H H
-BUILD BONDS: atom 9 H
-BUILD BONDS: bond 7 9 1.0 C H H
-BUILD BONDS: atom 10 C
-BUILD BONDS: bond 7 10 1.0 C C C
-BUILD BONDS: bond 10 11 1.0 C H H
-BUILD BONDS: bond 10 12 1.0 C H H
-BUILD BONDS: bond 10 31 1.0 C C C
-BUILD BONDS: atom 11 H
-BUILD BONDS: bond 10 11 1.0 C H H
-BUILD BONDS: atom 12 H
-BUILD BONDS: bond 10 12 1.0 C H H
-BUILD BONDS: atom 13 C
-BUILD BONDS: bond 0 13 1.0 N C C
-BUILD BONDS: bond 13 14 1.0 C H H
-BUILD BONDS: bond 13 15 1.0 C H H
-BUILD BONDS: bond 13 41 1.0 C C C
-BUILD BONDS: atom 14 H
-BUILD BONDS: bond 13 14 1.0 C H H
-BUILD BONDS: atom 15 H
-BUILD BONDS: bond 13 15 1.0 C H H
-BUILD BONDS: atom 16 C
-BUILD BONDS: bond 0 16 1.0 N C C
-BUILD BONDS: bond 16 17 1.0 C H H
-BUILD BONDS: bond 16 18 1.0 C C C
-BUILD BONDS: bond 16 51 1.0 C H H
-BUILD BONDS: atom 17 H
-BUILD BONDS: bond 16 17 1.0 C H H
-BUILD BONDS: atom 18 C
-BUILD BONDS: bond 16 18 1.0 C C C
-BUILD BONDS: bond 18 19 1.0 C H H
-BUILD BONDS: bond 18 20 1.0 C H H
-BUILD BONDS: bond 18 35 1.0 C C C
-BUILD BONDS: atom 19 H
-BUILD BONDS: bond 18 19 1.0 C H H
-BUILD BONDS: atom 20 H
-BUILD BONDS: bond 18 20 1.0 C H H
-BUILD BONDS: atom 21 C
-BUILD BONDS: bond 0 21 1.0 N C C
-BUILD BONDS: bond 1 21 1.0 C C C
-BUILD BONDS: bond 21 22 1.0 C H H
-BUILD BONDS: bond 21 23 1.0 C H H
-BUILD BONDS: atom 22 H
-BUILD BONDS: bond 21 22 1.0 C H H
-BUILD BONDS: atom 23 H
-BUILD BONDS: bond 21 23 1.0 C H H
-BUILD BONDS: atom 24 C
-BUILD BONDS: bond 1 24 1.0 C C C
-BUILD BONDS: bond 24 25 1.0 C H H
-BUILD BONDS: bond 24 26 1.0 C H H
-BUILD BONDS: bond 24 27 1.0 C C C
-BUILD BONDS: atom 25 H
-BUILD BONDS: bond 24 25 1.0 C H H
-BUILD BONDS: atom 26 H
-BUILD BONDS: bond 24 26 1.0 C H H
-BUILD BONDS: atom 27 C
-BUILD BONDS: bond 24 27 1.0 C C C
-BUILD BONDS: bond 27 28 1.0 C H H
-BUILD BONDS: bond 27 29 1.0 C H H
-BUILD BONDS: bond 27 30 1.0 C H H
-BUILD BONDS: atom 28 H
-BUILD BONDS: bond 27 28 1.0 C H H
-BUILD BONDS: atom 29 H
-BUILD BONDS: bond 27 29 1.0 C H H
-BUILD BONDS: atom 30 H
-BUILD BONDS: bond 27 30 1.0 C H H
-BUILD BONDS: atom 31 C
-BUILD BONDS: bond 10 31 1.0 C C C
-BUILD BONDS: bond 31 32 1.0 C H H
-BUILD BONDS: bond 31 33 1.0 C H H
-BUILD BONDS: bond 31 34 1.0 C H H
-BUILD BONDS: atom 32 H
-BUILD BONDS: bond 31 32 1.0 C H H
-BUILD BONDS: atom 33 H
-BUILD BONDS: bond 31 33 1.0 C H H
-BUILD BONDS: atom 34 H
-BUILD BONDS: bond 31 34 1.0 C H H
-BUILD BONDS: atom 35 C
-BUILD BONDS: bond 18 35 1.0 C C C
-BUILD BONDS: bond 35 36 1.0 C H H
-BUILD BONDS: bond 35 37 1.0 C H H
-BUILD BONDS: bond 35 38 1.0 C C C
-BUILD BONDS: atom 36 H
-BUILD BONDS: bond 35 36 1.0 C H H
-BUILD BONDS: atom 37 H
-BUILD BONDS: bond 35 37 1.0 C H H
-BUILD BONDS: atom 38 C
-BUILD BONDS: bond 35 38 1.0 C C C
-BUILD BONDS: bond 38 39 1.0 C H H
-BUILD BONDS: bond 38 40 1.0 C H H
-BUILD BONDS: bond 38 52 1.0 C H H
-BUILD BONDS: atom 39 H
-BUILD BONDS: bond 38 39 1.0 C H H
-BUILD BONDS: atom 40 H
-BUILD BONDS: bond 38 40 1.0 C H H
-BUILD BONDS: atom 41 C
-BUILD BONDS: bond 13 41 1.0 C C C
-BUILD BONDS: bond 41 42 1.0 C H H
-BUILD BONDS: bond 41 43 1.0 C H H
-BUILD BONDS: bond 41 44 1.0 C C C
-BUILD BONDS: atom 42 H
-BUILD BONDS: bond 41 42 1.0 C H H
-BUILD BONDS: atom 43 H
-BUILD BONDS: bond 41 43 1.0 C H H
-BUILD BONDS: atom 44 C
-BUILD BONDS: bond 41 44 1.0 C C C
-BUILD BONDS: bond 44 45 1.0 C H H
-BUILD BONDS: bond 44 46 1.0 C H H
-BUILD BONDS: bond 44 47 1.0 C C C
-BUILD BONDS: atom 45 H
-BUILD BONDS: bond 44 45 1.0 C H H
-BUILD BONDS: atom 46 H
-BUILD BONDS: bond 44 46 1.0 C H H
-BUILD BONDS: atom 47 C
-BUILD BONDS: bond 44 47 1.0 C C C
-BUILD BONDS: bond 47 48 1.0 C H H
-BUILD BONDS: bond 47 49 1.0 C H H
-BUILD BONDS: bond 47 50 1.0 C H H
-BUILD BONDS: atom 48 H
-BUILD BONDS: bond 47 48 1.0 C H H
-BUILD BONDS: atom 49 H
-BUILD BONDS: bond 47 49 1.0 C H H
-BUILD BONDS: atom 50 H
-BUILD BONDS: bond 47 50 1.0 C H H
-BUILD BONDS: atom 51 H
-BUILD BONDS: bond 16 51 1.0 C H H
-BUILD BONDS: atom 52 H
-BUILD BONDS: bond 38 52 1.0 C H H
-------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 53
- Formula                      = H36-C16-N
- Has Adjacency Matrix         = YES
- Total Charge                 = 1
- Smiles                       = [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
- Origin                       = cell.reconstruct
----------------------------------------------------
- [20, 21, 22, 23] 1
-Target charge 1 of H36-C16-N exists in [1].
-H36-C16-N
-    POSCHARGE: doing empty PROTONATION for this specie
-CREATED EMPTY PROTONATION ------------- Cell2mol Protonation ----------------
- Status                          = True
- Labels                          = ['N', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'H', 'H']
- Type                            = Empty
- Atoms added in positions        = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
- Atoms blocked (no atoms added)  = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
----------------------------------------------------
-
-    POSCHARGE will try charges [0, -1, 1, -2, 2, -3, 3]
-smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
-    NEW SELECT FUNCTION: uncorr_total: [1, 1, 1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_abs_atcharge: [1, 1, 1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False, False, False]
-    NEW SELECT FUNCTION: coincide: [False, False, True, False, False, False, False]
-    NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4, 5, 6]
-    NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4, 5, 6]
-    NEW SELECT FUNCTION: tmplist: [2], including:
-    NEW SELECT FUNCTION: Corr_charge=1
-    NEW SELECT FUNCTION: Smiles=[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
-    NEW SELECT FUNCTION: found corr_charges=[1]
-    NEW SELECT FUNCTION: doing tgt_charge=1
-    NEW SELECT FUNCTION: charge_state added
-    NEW SELECT FUNCTION: Case 1, only one entry for 1 in tmplist
-Target charge 1 of H36-C16-N exists in [1].
-BUILD BONDS: atom 0 N
-BUILD BONDS: bond 0 1 1.0 N C C
-BUILD BONDS: bond 0 12 1.0 N C C
-BUILD BONDS: bond 0 25 1.0 N C C
-BUILD BONDS: bond 0 38 1.0 N C C
-BUILD BONDS: atom 1 C
-BUILD BONDS: bond 0 1 1.0 N C C
-BUILD BONDS: bond 1 2 1.0 C H H
-BUILD BONDS: bond 1 3 1.0 C H H
-BUILD BONDS: bond 1 4 1.0 C C C
-BUILD BONDS: atom 2 H
-BUILD BONDS: bond 1 2 1.0 C H H
-BUILD BONDS: atom 3 H
-BUILD BONDS: bond 1 3 1.0 C H H
-BUILD BONDS: atom 4 C
-BUILD BONDS: bond 1 4 1.0 C C C
-BUILD BONDS: bond 4 5 1.0 C H H
-BUILD BONDS: bond 4 6 1.0 C H H
-BUILD BONDS: bond 4 7 1.0 C C C
-BUILD BONDS: atom 5 H
-BUILD BONDS: bond 4 5 1.0 C H H
-BUILD BONDS: atom 6 H
-BUILD BONDS: bond 4 6 1.0 C H H
-BUILD BONDS: atom 7 C
-BUILD BONDS: bond 4 7 1.0 C C C
-BUILD BONDS: bond 7 8 1.0 C H H
-BUILD BONDS: bond 7 9 1.0 C H H
-BUILD BONDS: bond 7 10 1.0 C C C
-BUILD BONDS: atom 8 H
-BUILD BONDS: bond 7 8 1.0 C H H
-BUILD BONDS: atom 9 H
-BUILD BONDS: bond 7 9 1.0 C H H
-BUILD BONDS: atom 10 C
-BUILD BONDS: bond 7 10 1.0 C C C
-BUILD BONDS: bond 10 11 1.0 C H H
-BUILD BONDS: bond 10 51 1.0 C H H
-BUILD BONDS: bond 10 52 1.0 C H H
-BUILD BONDS: atom 11 H
-BUILD BONDS: bond 10 11 1.0 C H H
-BUILD BONDS: atom 12 C
-BUILD BONDS: bond 0 12 1.0 N C C
-BUILD BONDS: bond 12 13 1.0 C H H
-BUILD BONDS: bond 12 14 1.0 C H H
-BUILD BONDS: bond 12 15 1.0 C C C
-BUILD BONDS: atom 13 H
-BUILD BONDS: bond 12 13 1.0 C H H
-BUILD BONDS: atom 14 H
-BUILD BONDS: bond 12 14 1.0 C H H
-BUILD BONDS: atom 15 C
-BUILD BONDS: bond 12 15 1.0 C C C
-BUILD BONDS: bond 15 16 1.0 C H H
-BUILD BONDS: bond 15 17 1.0 C H H
-BUILD BONDS: bond 15 18 1.0 C C C
-BUILD BONDS: atom 16 H
-BUILD BONDS: bond 15 16 1.0 C H H
-BUILD BONDS: atom 17 H
-BUILD BONDS: bond 15 17 1.0 C H H
-BUILD BONDS: atom 18 C
-BUILD BONDS: bond 15 18 1.0 C C C
-BUILD BONDS: bond 18 19 1.0 C H H
-BUILD BONDS: bond 18 20 1.0 C H H
-BUILD BONDS: bond 18 21 1.0 C C C
-BUILD BONDS: atom 19 H
-BUILD BONDS: bond 18 19 1.0 C H H
-BUILD BONDS: atom 20 H
-BUILD BONDS: bond 18 20 1.0 C H H
-BUILD BONDS: atom 21 C
-BUILD BONDS: bond 18 21 1.0 C C C
-BUILD BONDS: bond 21 22 1.0 C H H
-BUILD BONDS: bond 21 23 1.0 C H H
-BUILD BONDS: bond 21 24 1.0 C H H
-BUILD BONDS: atom 22 H
-BUILD BONDS: bond 21 22 1.0 C H H
-BUILD BONDS: atom 23 H
-BUILD BONDS: bond 21 23 1.0 C H H
-BUILD BONDS: atom 24 H
-BUILD BONDS: bond 21 24 1.0 C H H
-BUILD BONDS: atom 25 C
-BUILD BONDS: bond 0 25 1.0 N C C
-BUILD BONDS: bond 25 26 1.0 C H H
-BUILD BONDS: bond 25 27 1.0 C H H
-BUILD BONDS: bond 25 28 1.0 C C C
-BUILD BONDS: atom 26 H
-BUILD BONDS: bond 25 26 1.0 C H H
-BUILD BONDS: atom 27 H
-BUILD BONDS: bond 25 27 1.0 C H H
-BUILD BONDS: atom 28 C
-BUILD BONDS: bond 25 28 1.0 C C C
-BUILD BONDS: bond 28 29 1.0 C H H
-BUILD BONDS: bond 28 30 1.0 C H H
-BUILD BONDS: bond 28 31 1.0 C C C
-BUILD BONDS: atom 29 H
-BUILD BONDS: bond 28 29 1.0 C H H
-BUILD BONDS: atom 30 H
-BUILD BONDS: bond 28 30 1.0 C H H
-BUILD BONDS: atom 31 C
-BUILD BONDS: bond 28 31 1.0 C C C
-BUILD BONDS: bond 31 32 1.0 C H H
-BUILD BONDS: bond 31 33 1.0 C H H
-BUILD BONDS: bond 31 34 1.0 C C C
-BUILD BONDS: atom 32 H
-BUILD BONDS: bond 31 32 1.0 C H H
-BUILD BONDS: atom 33 H
-BUILD BONDS: bond 31 33 1.0 C H H
-BUILD BONDS: atom 34 C
-BUILD BONDS: bond 31 34 1.0 C C C
-BUILD BONDS: bond 34 35 1.0 C H H
-BUILD BONDS: bond 34 36 1.0 C H H
-BUILD BONDS: bond 34 37 1.0 C H H
-BUILD BONDS: atom 35 H
-BUILD BONDS: bond 34 35 1.0 C H H
-BUILD BONDS: atom 36 H
-BUILD BONDS: bond 34 36 1.0 C H H
-BUILD BONDS: atom 37 H
-BUILD BONDS: bond 34 37 1.0 C H H
-BUILD BONDS: atom 38 C
-BUILD BONDS: bond 0 38 1.0 N C C
-BUILD BONDS: bond 38 39 1.0 C H H
-BUILD BONDS: bond 38 40 1.0 C H H
-BUILD BONDS: bond 38 41 1.0 C C C
-BUILD BONDS: atom 39 H
-BUILD BONDS: bond 38 39 1.0 C H H
-BUILD BONDS: atom 40 H
-BUILD BONDS: bond 38 40 1.0 C H H
-BUILD BONDS: atom 41 C
-BUILD BONDS: bond 38 41 1.0 C C C
-BUILD BONDS: bond 41 42 1.0 C H H
-BUILD BONDS: bond 41 43 1.0 C H H
-BUILD BONDS: bond 41 44 1.0 C C C
-BUILD BONDS: atom 42 H
-BUILD BONDS: bond 41 42 1.0 C H H
-BUILD BONDS: atom 43 H
-BUILD BONDS: bond 41 43 1.0 C H H
-BUILD BONDS: atom 44 C
-BUILD BONDS: bond 41 44 1.0 C C C
-BUILD BONDS: bond 44 45 1.0 C H H
-BUILD BONDS: bond 44 46 1.0 C H H
-BUILD BONDS: bond 44 47 1.0 C C C
-BUILD BONDS: atom 45 H
-BUILD BONDS: bond 44 45 1.0 C H H
-BUILD BONDS: atom 46 H
-BUILD BONDS: bond 44 46 1.0 C H H
-BUILD BONDS: atom 47 C
-BUILD BONDS: bond 44 47 1.0 C C C
-BUILD BONDS: bond 47 48 1.0 C H H
-BUILD BONDS: bond 47 49 1.0 C H H
-BUILD BONDS: bond 47 50 1.0 C H H
-BUILD BONDS: atom 48 H
-BUILD BONDS: bond 47 48 1.0 C H H
-BUILD BONDS: atom 49 H
-BUILD BONDS: bond 47 49 1.0 C H H
-BUILD BONDS: atom 50 H
-BUILD BONDS: bond 47 50 1.0 C H H
-BUILD BONDS: atom 51 H
-BUILD BONDS: bond 10 51 1.0 C H H
-BUILD BONDS: atom 52 H
-BUILD BONDS: bond 10 52 1.0 C H H
-------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 53
- Formula                      = H36-C16-N
- Has Adjacency Matrix         = YES
- Total Charge                 = 1
- Smiles                       = [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
- Origin                       = cell.reconstruct
----------------------------------------------------
- [20, 21, 22, 23] 1
-Target charge 1 of H36-C16-N exists in [1].
-H36-C16-N
-    POSCHARGE: doing empty PROTONATION for this specie
-CREATED EMPTY PROTONATION ------------- Cell2mol Protonation ----------------
- Status                          = True
- Labels                          = ['N', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'H', 'H']
- Type                            = Empty
- Atoms added in positions        = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
- Atoms blocked (no atoms added)  = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
----------------------------------------------------
-
-    POSCHARGE will try charges [0, -1, 1, -2, 2, -3, 3]
-smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
-    NEW SELECT FUNCTION: uncorr_total: [1, 1, 1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_abs_atcharge: [1, 1, 1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False, False, False]
-    NEW SELECT FUNCTION: coincide: [False, False, True, False, False, False, False]
-    NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4, 5, 6]
-    NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4, 5, 6]
-    NEW SELECT FUNCTION: tmplist: [2], including:
-    NEW SELECT FUNCTION: Corr_charge=1
-    NEW SELECT FUNCTION: Smiles=[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
-    NEW SELECT FUNCTION: found corr_charges=[1]
-    NEW SELECT FUNCTION: doing tgt_charge=1
-    NEW SELECT FUNCTION: charge_state added
-    NEW SELECT FUNCTION: Case 1, only one entry for 1 in tmplist
-Target charge 1 of H36-C16-N exists in [1].
-BUILD BONDS: atom 0 N
-BUILD BONDS: bond 0 4 1.0 N C C
-BUILD BONDS: bond 0 13 1.0 N C C
-BUILD BONDS: bond 0 16 1.0 N C C
-BUILD BONDS: bond 0 21 1.0 N C C
-BUILD BONDS: atom 1 C
-BUILD BONDS: bond 1 2 1.0 C H H
-BUILD BONDS: bond 1 3 1.0 C H H
-BUILD BONDS: bond 1 21 1.0 C C C
-BUILD BONDS: bond 1 24 1.0 C C C
-BUILD BONDS: atom 2 H
-BUILD BONDS: bond 1 2 1.0 C H H
-BUILD BONDS: atom 3 H
-BUILD BONDS: bond 1 3 1.0 C H H
-BUILD BONDS: atom 4 C
-BUILD BONDS: bond 0 4 1.0 N C C
-BUILD BONDS: bond 4 5 1.0 C H H
-BUILD BONDS: bond 4 6 1.0 C H H
-BUILD BONDS: bond 4 7 1.0 C C C
-BUILD BONDS: atom 5 H
-BUILD BONDS: bond 4 5 1.0 C H H
-BUILD BONDS: atom 6 H
-BUILD BONDS: bond 4 6 1.0 C H H
-BUILD BONDS: atom 7 C
-BUILD BONDS: bond 4 7 1.0 C C C
-BUILD BONDS: bond 7 8 1.0 C H H
-BUILD BONDS: bond 7 9 1.0 C H H
-BUILD BONDS: bond 7 10 1.0 C C C
-BUILD BONDS: atom 8 H
-BUILD BONDS: bond 7 8 1.0 C H H
-BUILD BONDS: atom 9 H
-BUILD BONDS: bond 7 9 1.0 C H H
-BUILD BONDS: atom 10 C
-BUILD BONDS: bond 7 10 1.0 C C C
-BUILD BONDS: bond 10 11 1.0 C H H
-BUILD BONDS: bond 10 12 1.0 C H H
-BUILD BONDS: bond 10 31 1.0 C C C
-BUILD BONDS: atom 11 H
-BUILD BONDS: bond 10 11 1.0 C H H
-BUILD BONDS: atom 12 H
-BUILD BONDS: bond 10 12 1.0 C H H
-BUILD BONDS: atom 13 C
-BUILD BONDS: bond 0 13 1.0 N C C
-BUILD BONDS: bond 13 14 1.0 C H H
-BUILD BONDS: bond 13 15 1.0 C H H
-BUILD BONDS: bond 13 41 1.0 C C C
-BUILD BONDS: atom 14 H
-BUILD BONDS: bond 13 14 1.0 C H H
-BUILD BONDS: atom 15 H
-BUILD BONDS: bond 13 15 1.0 C H H
-BUILD BONDS: atom 16 C
-BUILD BONDS: bond 0 16 1.0 N C C
-BUILD BONDS: bond 16 17 1.0 C H H
-BUILD BONDS: bond 16 18 1.0 C C C
-BUILD BONDS: bond 16 51 1.0 C H H
-BUILD BONDS: atom 17 H
-BUILD BONDS: bond 16 17 1.0 C H H
-BUILD BONDS: atom 18 C
-BUILD BONDS: bond 16 18 1.0 C C C
-BUILD BONDS: bond 18 19 1.0 C H H
-BUILD BONDS: bond 18 20 1.0 C H H
-BUILD BONDS: bond 18 35 1.0 C C C
-BUILD BONDS: atom 19 H
-BUILD BONDS: bond 18 19 1.0 C H H
-BUILD BONDS: atom 20 H
-BUILD BONDS: bond 18 20 1.0 C H H
-BUILD BONDS: atom 21 C
-BUILD BONDS: bond 0 21 1.0 N C C
-BUILD BONDS: bond 1 21 1.0 C C C
-BUILD BONDS: bond 21 22 1.0 C H H
-BUILD BONDS: bond 21 23 1.0 C H H
-BUILD BONDS: atom 22 H
-BUILD BONDS: bond 21 22 1.0 C H H
-BUILD BONDS: atom 23 H
-BUILD BONDS: bond 21 23 1.0 C H H
-BUILD BONDS: atom 24 C
-BUILD BONDS: bond 1 24 1.0 C C C
-BUILD BONDS: bond 24 25 1.0 C H H
-BUILD BONDS: bond 24 26 1.0 C H H
-BUILD BONDS: bond 24 27 1.0 C C C
-BUILD BONDS: atom 25 H
-BUILD BONDS: bond 24 25 1.0 C H H
-BUILD BONDS: atom 26 H
-BUILD BONDS: bond 24 26 1.0 C H H
-BUILD BONDS: atom 27 C
-BUILD BONDS: bond 24 27 1.0 C C C
-BUILD BONDS: bond 27 28 1.0 C H H
-BUILD BONDS: bond 27 29 1.0 C H H
-BUILD BONDS: bond 27 30 1.0 C H H
-BUILD BONDS: atom 28 H
-BUILD BONDS: bond 27 28 1.0 C H H
-BUILD BONDS: atom 29 H
-BUILD BONDS: bond 27 29 1.0 C H H
-BUILD BONDS: atom 30 H
-BUILD BONDS: bond 27 30 1.0 C H H
-BUILD BONDS: atom 31 C
-BUILD BONDS: bond 10 31 1.0 C C C
-BUILD BONDS: bond 31 32 1.0 C H H
-BUILD BONDS: bond 31 33 1.0 C H H
-BUILD BONDS: bond 31 34 1.0 C H H
-BUILD BONDS: atom 32 H
-BUILD BONDS: bond 31 32 1.0 C H H
-BUILD BONDS: atom 33 H
-BUILD BONDS: bond 31 33 1.0 C H H
-BUILD BONDS: atom 34 H
-BUILD BONDS: bond 31 34 1.0 C H H
-BUILD BONDS: atom 35 C
-BUILD BONDS: bond 18 35 1.0 C C C
-BUILD BONDS: bond 35 36 1.0 C H H
-BUILD BONDS: bond 35 37 1.0 C H H
-BUILD BONDS: bond 35 38 1.0 C C C
-BUILD BONDS: atom 36 H
-BUILD BONDS: bond 35 36 1.0 C H H
-BUILD BONDS: atom 37 H
-BUILD BONDS: bond 35 37 1.0 C H H
-BUILD BONDS: atom 38 C
-BUILD BONDS: bond 35 38 1.0 C C C
-BUILD BONDS: bond 38 39 1.0 C H H
-BUILD BONDS: bond 38 40 1.0 C H H
-BUILD BONDS: bond 38 52 1.0 C H H
-BUILD BONDS: atom 39 H
-BUILD BONDS: bond 38 39 1.0 C H H
-BUILD BONDS: atom 40 H
-BUILD BONDS: bond 38 40 1.0 C H H
-BUILD BONDS: atom 41 C
-BUILD BONDS: bond 13 41 1.0 C C C
-BUILD BONDS: bond 41 42 1.0 C H H
-BUILD BONDS: bond 41 43 1.0 C H H
-BUILD BONDS: bond 41 44 1.0 C C C
-BUILD BONDS: atom 42 H
-BUILD BONDS: bond 41 42 1.0 C H H
-BUILD BONDS: atom 43 H
-BUILD BONDS: bond 41 43 1.0 C H H
-BUILD BONDS: atom 44 C
-BUILD BONDS: bond 41 44 1.0 C C C
-BUILD BONDS: bond 44 45 1.0 C H H
-BUILD BONDS: bond 44 46 1.0 C H H
-BUILD BONDS: bond 44 47 1.0 C C C
-BUILD BONDS: atom 45 H
-BUILD BONDS: bond 44 45 1.0 C H H
-BUILD BONDS: atom 46 H
-BUILD BONDS: bond 44 46 1.0 C H H
-BUILD BONDS: atom 47 C
-BUILD BONDS: bond 44 47 1.0 C C C
-BUILD BONDS: bond 47 48 1.0 C H H
-BUILD BONDS: bond 47 49 1.0 C H H
-BUILD BONDS: bond 47 50 1.0 C H H
-BUILD BONDS: atom 48 H
-BUILD BONDS: bond 47 48 1.0 C H H
-BUILD BONDS: atom 49 H
-BUILD BONDS: bond 47 49 1.0 C H H
-BUILD BONDS: atom 50 H
-BUILD BONDS: bond 47 50 1.0 C H H
-BUILD BONDS: atom 51 H
-BUILD BONDS: bond 16 51 1.0 C H H
-BUILD BONDS: atom 52 H
-BUILD BONDS: bond 38 52 1.0 C H H
-------------- Cell2mol MOLECULE Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = molecule
- Number of Atoms              = 53
- Formula                      = H36-C16-N
- Has Adjacency Matrix         = YES
- Total Charge                 = 1
- Smiles                       = [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
- Origin                       = cell.reconstruct
----------------------------------------------------
- [20, 21, 22, 23] 1
-Target charge 1 of H36-C16-N exists in [1].
-H36-C16-N
-    POSCHARGE: doing empty PROTONATION for this specie
-CREATED EMPTY PROTONATION ------------- Cell2mol Protonation ----------------
- Status                          = True
- Labels                          = ['N', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'H', 'H']
- Type                            = Empty
- Atoms added in positions        = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
- Atoms blocked (no atoms added)  = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
----------------------------------------------------
-
-    POSCHARGE will try charges [0, -1, 1, -2, 2, -3, 3]
-smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
-smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]'
-    POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
-    NEW SELECT FUNCTION: uncorr_total: [1, 1, 1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_abs_atcharge: [1, 1, 1, 1, 1, 1, 1]
-    NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False, False, False]
-    NEW SELECT FUNCTION: coincide: [False, False, True, False, False, False, False]
-    NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4, 5, 6]
-    NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4, 5, 6]
-    NEW SELECT FUNCTION: tmplist: [2], including:
-    NEW SELECT FUNCTION: Corr_charge=1
-    NEW SELECT FUNCTION: Smiles=[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
-    NEW SELECT FUNCTION: found corr_charges=[1]
-    NEW SELECT FUNCTION: doing tgt_charge=1
-    NEW SELECT FUNCTION: charge_state added
-    NEW SELECT FUNCTION: Case 1, only one entry for 1 in tmplist
-Target charge 1 of H36-C16-N exists in [1].
-BUILD BONDS: atom 0 N
-BUILD BONDS: bond 0 1 1.0 N C C
-BUILD BONDS: bond 0 12 1.0 N C C
-BUILD BONDS: bond 0 25 1.0 N C C
-BUILD BONDS: bond 0 38 1.0 N C C
-BUILD BONDS: atom 1 C
-BUILD BONDS: bond 0 1 1.0 N C C
-BUILD BONDS: bond 1 2 1.0 C H H
-BUILD BONDS: bond 1 3 1.0 C H H
-BUILD BONDS: bond 1 4 1.0 C C C
-BUILD BONDS: atom 2 H
-BUILD BONDS: bond 1 2 1.0 C H H
-BUILD BONDS: atom 3 H
-BUILD BONDS: bond 1 3 1.0 C H H
-BUILD BONDS: atom 4 C
-BUILD BONDS: bond 1 4 1.0 C C C
-BUILD BONDS: bond 4 5 1.0 C H H
-BUILD BONDS: bond 4 6 1.0 C H H
-BUILD BONDS: bond 4 7 1.0 C C C
-BUILD BONDS: atom 5 H
-BUILD BONDS: bond 4 5 1.0 C H H
-BUILD BONDS: atom 6 H
-BUILD BONDS: bond 4 6 1.0 C H H
-BUILD BONDS: atom 7 C
-BUILD BONDS: bond 4 7 1.0 C C C
-BUILD BONDS: bond 7 8 1.0 C H H
-BUILD BONDS: bond 7 9 1.0 C H H
-BUILD BONDS: bond 7 10 1.0 C C C
-BUILD BONDS: atom 8 H
-BUILD BONDS: bond 7 8 1.0 C H H
-BUILD BONDS: atom 9 H
-BUILD BONDS: bond 7 9 1.0 C H H
-BUILD BONDS: atom 10 C
-BUILD BONDS: bond 7 10 1.0 C C C
-BUILD BONDS: bond 10 11 1.0 C H H
-BUILD BONDS: bond 10 49 1.0 C H H
-BUILD BONDS: bond 10 51 1.0 C H H
-BUILD BONDS: atom 11 H
-BUILD BONDS: bond 10 11 1.0 C H H
-BUILD BONDS: atom 12 C
-BUILD BONDS: bond 0 12 1.0 N C C
-BUILD BONDS: bond 12 13 1.0 C H H
-BUILD BONDS: bond 12 14 1.0 C H H
-BUILD BONDS: bond 12 15 1.0 C C C
-BUILD BONDS: atom 13 H
-BUILD BONDS: bond 12 13 1.0 C H H
-BUILD BONDS: atom 14 H
-BUILD BONDS: bond 12 14 1.0 C H H
-BUILD BONDS: atom 15 C
-BUILD BONDS: bond 12 15 1.0 C C C
-BUILD BONDS: bond 15 16 1.0 C H H
-BUILD BONDS: bond 15 17 1.0 C H H
-BUILD BONDS: bond 15 18 1.0 C C C
-BUILD BONDS: atom 16 H
-BUILD BONDS: bond 15 16 1.0 C H H
-BUILD BONDS: atom 17 H
-BUILD BONDS: bond 15 17 1.0 C H H
-BUILD BONDS: atom 18 C
-BUILD BONDS: bond 15 18 1.0 C C C
-BUILD BONDS: bond 18 19 1.0 C H H
-BUILD BONDS: bond 18 20 1.0 C H H
-BUILD BONDS: bond 18 21 1.0 C C C
-BUILD BONDS: atom 19 H
-BUILD BONDS: bond 18 19 1.0 C H H
-BUILD BONDS: atom 20 H
-BUILD BONDS: bond 18 20 1.0 C H H
-BUILD BONDS: atom 21 C
-BUILD BONDS: bond 18 21 1.0 C C C
-BUILD BONDS: bond 21 22 1.0 C H H
-BUILD BONDS: bond 21 23 1.0 C H H
-BUILD BONDS: bond 21 24 1.0 C H H
-BUILD BONDS: atom 22 H
-BUILD BONDS: bond 21 22 1.0 C H H
-BUILD BONDS: atom 23 H
-BUILD BONDS: bond 21 23 1.0 C H H
-BUILD BONDS: atom 24 H
-BUILD BONDS: bond 21 24 1.0 C H H
-BUILD BONDS: atom 25 C
-BUILD BONDS: bond 0 25 1.0 N C C
-BUILD BONDS: bond 25 26 1.0 C H H
-BUILD BONDS: bond 25 27 1.0 C H H
-BUILD BONDS: bond 25 28 1.0 C C C
-BUILD BONDS: atom 26 H
-BUILD BONDS: bond 25 26 1.0 C H H
-BUILD BONDS: atom 27 H
-BUILD BONDS: bond 25 27 1.0 C H H
-BUILD BONDS: atom 28 C
-BUILD BONDS: bond 25 28 1.0 C C C
-BUILD BONDS: bond 28 29 1.0 C H H
-BUILD BONDS: bond 28 30 1.0 C H H
-BUILD BONDS: bond 28 31 1.0 C C C
-BUILD BONDS: atom 29 H
-BUILD BONDS: bond 28 29 1.0 C H H
-BUILD BONDS: atom 30 H
-BUILD BONDS: bond 28 30 1.0 C H H
-BUILD BONDS: atom 31 C
-BUILD BONDS: bond 28 31 1.0 C C C
-BUILD BONDS: bond 31 32 1.0 C H H
-BUILD BONDS: bond 31 33 1.0 C H H
-BUILD BONDS: bond 31 34 1.0 C C C
-BUILD BONDS: atom 32 H
-BUILD BONDS: bond 31 32 1.0 C H H
-BUILD BONDS: atom 33 H
-BUILD BONDS: bond 31 33 1.0 C H H
-BUILD BONDS: atom 34 C
-BUILD BONDS: bond 31 34 1.0 C C C
-BUILD BONDS: bond 34 35 1.0 C H H
-BUILD BONDS: bond 34 36 1.0 C H H
-BUILD BONDS: bond 34 37 1.0 C H H
-BUILD BONDS: atom 35 H
-BUILD BONDS: bond 34 35 1.0 C H H
-BUILD BONDS: atom 36 H
-BUILD BONDS: bond 34 36 1.0 C H H
-BUILD BONDS: atom 37 H
-BUILD BONDS: bond 34 37 1.0 C H H
-BUILD BONDS: atom 38 C
-BUILD BONDS: bond 0 38 1.0 N C C
-BUILD BONDS: bond 38 39 1.0 C H H
-BUILD BONDS: bond 38 40 1.0 C H H
-BUILD BONDS: bond 38 41 1.0 C C C
-BUILD BONDS: atom 39 H
-BUILD BONDS: bond 38 39 1.0 C H H
-BUILD BONDS: atom 40 H
-BUILD BONDS: bond 38 40 1.0 C H H
-BUILD BONDS: atom 41 C
-BUILD BONDS: bond 38 41 1.0 C C C
-BUILD BONDS: bond 41 42 1.0 C H H
-BUILD BONDS: bond 41 43 1.0 C H H
-BUILD BONDS: bond 41 44 1.0 C C C
-BUILD BONDS: atom 42 H
-BUILD BONDS: bond 41 42 1.0 C H H
-BUILD BONDS: atom 43 H
-BUILD BONDS: bond 41 43 1.0 C H H
-BUILD BONDS: atom 44 C
-BUILD BONDS: bond 41 44 1.0 C C C
-BUILD BONDS: bond 44 45 1.0 C H H
-BUILD BONDS: bond 44 46 1.0 C H H
-BUILD BONDS: bond 44 47 1.0 C C C
-BUILD BONDS: atom 45 H
-BUILD BONDS: bond 44 45 1.0 C H H
-BUILD BONDS: atom 46 H
-BUILD BONDS: bond 44 46 1.0 C H H
-BUILD BONDS: atom 47 C
-BUILD BONDS: bond 44 47 1.0 C C C
-BUILD BONDS: bond 47 48 1.0 C H H
-BUILD BONDS: bond 47 50 1.0 C H H
-BUILD BONDS: bond 47 52 1.0 C H H
-BUILD BONDS: atom 48 H
-BUILD BONDS: bond 47 48 1.0 C H H
-BUILD BONDS: atom 49 H
-BUILD BONDS: bond 10 49 1.0 C H H
-BUILD BONDS: atom 50 H
-BUILD BONDS: bond 47 50 1.0 C H H
-BUILD BONDS: atom 51 H
-BUILD BONDS: bond 10 51 1.0 C H H
-BUILD BONDS: atom 52 H
-BUILD BONDS: bond 47 52 1.0 C H H
-CELL.CREATE_BONDS: Creating Bonds for molecule Cl6-Fe2
-BUILD BONDS: atom 0 Cl
-BUILD BONDS: atom 0 Cl
-BUILD BONDS: atom 0 Cl
-BUILD BONDS: atom 0 Cl
-BUILD BONDS: atom 0 Cl
-BUILD BONDS: atom 0 Cl
-CELL.CREATE_BONDS: Creating Metal-Metal Bonds for molecule Cl6-Fe2
-CELL.CREATE_BONDS: Metals: [------------- Cell2mol METAL Object --------------
- Version                      = 0.1
- Type                         = atom
- Sub-Type                     = metal
- Label                        = Fe
- Atomic Number                = 26
- Index in Molecule            = 0
- Metal Adjacency (mconnec)    = 5
- Regular Adjacencies (connec) = 5
- Atom Charge                  = 2.0
- Coordination Sphere Formula  = Cl4-Fe
- Possible Charges             = [2, 3]
-----------------------------------------------------
-, ------------- Cell2mol METAL Object --------------
- Version                      = 0.1
- Type                         = atom
- Sub-Type                     = metal
- Label                        = Fe
- Atomic Number                = 26
- Index in Molecule            = 1
- Metal Adjacency (mconnec)    = 5
- Regular Adjacencies (connec) = 5
- Atom Charge                  = 2.0
- Coordination Sphere Formula  = Cl4-Fe
- Possible Charges             = [2, 3]
-----------------------------------------------------
-]
-CELL.CREATE_BONDS: Creating Bonds for molecule H10-C4-O
-BUILD BONDS: atom 0 C
-BUILD BONDS: bond 0 1 1.0 C H H
-BUILD BONDS: bond 0 2 1.0 C H H
-BUILD BONDS: bond 0 3 1.0 C C C
-BUILD BONDS: bond 0 6 1.0 C O O
-BUILD BONDS: atom 1 H
-BUILD BONDS: bond 0 1 1.0 C H H
-BUILD BONDS: atom 2 H
-BUILD BONDS: bond 0 2 1.0 C H H
-BUILD BONDS: atom 3 C
-BUILD BONDS: bond 0 3 1.0 C C C
-BUILD BONDS: bond 3 4 1.0 C H H
-BUILD BONDS: bond 3 5 1.0 C H H
-BUILD BONDS: bond 3 14 1.0 C H H
-BUILD BONDS: atom 4 H
-BUILD BONDS: bond 3 4 1.0 C H H
-BUILD BONDS: atom 5 H
-BUILD BONDS: bond 3 5 1.0 C H H
-BUILD BONDS: atom 6 O
-BUILD BONDS: bond 0 6 1.0 C O O
-BUILD BONDS: bond 6 7 1.0 O C C
-BUILD BONDS: atom 7 C
-BUILD BONDS: bond 6 7 1.0 O C C
-BUILD BONDS: bond 7 8 1.0 C H H
-BUILD BONDS: bond 7 9 1.0 C H H
-BUILD BONDS: bond 7 10 1.0 C C C
-BUILD BONDS: atom 8 H
-BUILD BONDS: bond 7 8 1.0 C H H
-BUILD BONDS: atom 9 H
-BUILD BONDS: bond 7 9 1.0 C H H
-BUILD BONDS: atom 10 C
-BUILD BONDS: bond 7 10 1.0 C C C
-BUILD BONDS: bond 10 11 1.0 C H H
-BUILD BONDS: bond 10 12 1.0 C H H
-BUILD BONDS: bond 10 13 1.0 C H H
-BUILD BONDS: atom 11 H
-BUILD BONDS: bond 10 11 1.0 C H H
-BUILD BONDS: atom 12 H
-BUILD BONDS: bond 10 12 1.0 C H H
-BUILD BONDS: atom 13 H
-BUILD BONDS: bond 10 13 1.0 C H H
-BUILD BONDS: atom 14 H
-BUILD BONDS: bond 3 14 1.0 C H H
-CELL.CREATE_BONDS: Creating Bonds for molecule H2-O-Cl3-Fe
-BUILD BONDS: atom 0 O
-BUILD BONDS: bond 0 1 1.0 O H H
-BUILD BONDS: bond 0 2 1.0 O H H
-BUILD BONDS: atom 1 H
-BUILD BONDS: bond 0 1 1.0 O H H
-BUILD BONDS: atom 2 H
-BUILD BONDS: bond 0 2 1.0 O H H
-BUILD BONDS: atom 0 Cl
-BUILD BONDS: atom 0 Cl
-BUILD BONDS: atom 0 Cl
-CELL.CREATE_BONDS: Creating Bonds for molecule H10-C4-O
-BUILD BONDS: atom 0 C
-BUILD BONDS: bond 0 1 1.0 C H H
-BUILD BONDS: bond 0 2 1.0 C H H
-BUILD BONDS: bond 0 3 1.0 C O O
-BUILD BONDS: bond 0 4 1.0 C C C
-BUILD BONDS: atom 1 H
-BUILD BONDS: bond 0 1 1.0 C H H
-BUILD BONDS: atom 2 H
-BUILD BONDS: bond 0 2 1.0 C H H
-BUILD BONDS: atom 3 O
-BUILD BONDS: bond 0 3 1.0 C O O
-BUILD BONDS: bond 3 7 1.0 O C C
-BUILD BONDS: atom 4 C
-BUILD BONDS: bond 0 4 1.0 C C C
-BUILD BONDS: bond 4 5 1.0 C H H
-BUILD BONDS: bond 4 6 1.0 C H H
-BUILD BONDS: bond 4 14 1.0 C H H
-BUILD BONDS: atom 5 H
-BUILD BONDS: bond 4 5 1.0 C H H
-BUILD BONDS: atom 6 H
-BUILD BONDS: bond 4 6 1.0 C H H
-BUILD BONDS: atom 7 C
-BUILD BONDS: bond 3 7 1.0 O C C
-BUILD BONDS: bond 7 8 1.0 C H H
-BUILD BONDS: bond 7 9 1.0 C H H
-BUILD BONDS: bond 7 10 1.0 C C C
-BUILD BONDS: atom 8 H
-BUILD BONDS: bond 7 8 1.0 C H H
-BUILD BONDS: atom 9 H
-BUILD BONDS: bond 7 9 1.0 C H H
-BUILD BONDS: atom 10 C
-BUILD BONDS: bond 7 10 1.0 C C C
-BUILD BONDS: bond 10 11 1.0 C H H
-BUILD BONDS: bond 10 12 1.0 C H H
-BUILD BONDS: bond 10 13 1.0 C H H
-BUILD BONDS: atom 11 H
-BUILD BONDS: bond 10 11 1.0 C H H
-BUILD BONDS: atom 12 H
-BUILD BONDS: bond 10 12 1.0 C H H
-BUILD BONDS: atom 13 H
-BUILD BONDS: bond 10 13 1.0 C H H
-BUILD BONDS: atom 14 H
-BUILD BONDS: bond 4 14 1.0 C H H
-CELL.CREATE_BONDS: Creating Bonds for molecule H2-O-Cl3-Fe
-BUILD BONDS: atom 0 O
-BUILD BONDS: bond 0 1 1.0 O H H
-BUILD BONDS: bond 0 2 1.0 O H H
-BUILD BONDS: atom 1 H
-BUILD BONDS: bond 0 1 1.0 O H H
-BUILD BONDS: atom 2 H
-BUILD BONDS: bond 0 2 1.0 O H H
-BUILD BONDS: atom 0 Cl
-BUILD BONDS: atom 0 Cl
-BUILD BONDS: atom 0 Cl
-CELL.CREATE_BONDS: Creating Bonds for molecule H36-C16-N
-BUILD BONDS: atom 0 N
-BUILD BONDS: bond 0 4 1.0 N C C
-BUILD BONDS: bond 0 13 1.0 N C C
-BUILD BONDS: bond 0 16 1.0 N C C
-BUILD BONDS: bond 0 21 1.0 N C C
-BUILD BONDS: atom 1 C
-BUILD BONDS: bond 1 2 1.0 C H H
-BUILD BONDS: bond 1 3 1.0 C H H
-BUILD BONDS: bond 1 21 1.0 C C C
-BUILD BONDS: bond 1 24 1.0 C C C
-BUILD BONDS: atom 2 H
-BUILD BONDS: bond 1 2 1.0 C H H
-BUILD BONDS: atom 3 H
-BUILD BONDS: bond 1 3 1.0 C H H
-BUILD BONDS: atom 4 C
-BUILD BONDS: bond 0 4 1.0 N C C
-BUILD BONDS: bond 4 5 1.0 C H H
-BUILD BONDS: bond 4 6 1.0 C H H
-BUILD BONDS: bond 4 7 1.0 C C C
-BUILD BONDS: atom 5 H
-BUILD BONDS: bond 4 5 1.0 C H H
-BUILD BONDS: atom 6 H
-BUILD BONDS: bond 4 6 1.0 C H H
-BUILD BONDS: atom 7 C
-BUILD BONDS: bond 4 7 1.0 C C C
-BUILD BONDS: bond 7 8 1.0 C H H
-BUILD BONDS: bond 7 9 1.0 C H H
-BUILD BONDS: bond 7 10 1.0 C C C
-BUILD BONDS: atom 8 H
-BUILD BONDS: bond 7 8 1.0 C H H
-BUILD BONDS: atom 9 H
-BUILD BONDS: bond 7 9 1.0 C H H
-BUILD BONDS: atom 10 C
-BUILD BONDS: bond 7 10 1.0 C C C
-BUILD BONDS: bond 10 11 1.0 C H H
-BUILD BONDS: bond 10 12 1.0 C H H
-BUILD BONDS: bond 10 31 1.0 C C C
-BUILD BONDS: atom 11 H
-BUILD BONDS: bond 10 11 1.0 C H H
-BUILD BONDS: atom 12 H
-BUILD BONDS: bond 10 12 1.0 C H H
-BUILD BONDS: atom 13 C
-BUILD BONDS: bond 0 13 1.0 N C C
-BUILD BONDS: bond 13 14 1.0 C H H
-BUILD BONDS: bond 13 15 1.0 C H H
-BUILD BONDS: bond 13 41 1.0 C C C
-BUILD BONDS: atom 14 H
-BUILD BONDS: bond 13 14 1.0 C H H
-BUILD BONDS: atom 15 H
-BUILD BONDS: bond 13 15 1.0 C H H
-BUILD BONDS: atom 16 C
-BUILD BONDS: bond 0 16 1.0 N C C
-BUILD BONDS: bond 16 17 1.0 C H H
-BUILD BONDS: bond 16 18 1.0 C C C
-BUILD BONDS: bond 16 51 1.0 C H H
-BUILD BONDS: atom 17 H
-BUILD BONDS: bond 16 17 1.0 C H H
-BUILD BONDS: atom 18 C
-BUILD BONDS: bond 16 18 1.0 C C C
-BUILD BONDS: bond 18 19 1.0 C H H
-BUILD BONDS: bond 18 20 1.0 C H H
-BUILD BONDS: bond 18 35 1.0 C C C
-BUILD BONDS: atom 19 H
-BUILD BONDS: bond 18 19 1.0 C H H
-BUILD BONDS: atom 20 H
-BUILD BONDS: bond 18 20 1.0 C H H
-BUILD BONDS: atom 21 C
-BUILD BONDS: bond 0 21 1.0 N C C
-BUILD BONDS: bond 1 21 1.0 C C C
-BUILD BONDS: bond 21 22 1.0 C H H
-BUILD BONDS: bond 21 23 1.0 C H H
-BUILD BONDS: atom 22 H
-BUILD BONDS: bond 21 22 1.0 C H H
-BUILD BONDS: atom 23 H
-BUILD BONDS: bond 21 23 1.0 C H H
-BUILD BONDS: atom 24 C
-BUILD BONDS: bond 1 24 1.0 C C C
-BUILD BONDS: bond 24 25 1.0 C H H
-BUILD BONDS: bond 24 26 1.0 C H H
-BUILD BONDS: bond 24 27 1.0 C C C
-BUILD BONDS: atom 25 H
-BUILD BONDS: bond 24 25 1.0 C H H
-BUILD BONDS: atom 26 H
-BUILD BONDS: bond 24 26 1.0 C H H
-BUILD BONDS: atom 27 C
-BUILD BONDS: bond 24 27 1.0 C C C
-BUILD BONDS: bond 27 28 1.0 C H H
-BUILD BONDS: bond 27 29 1.0 C H H
-BUILD BONDS: bond 27 30 1.0 C H H
-BUILD BONDS: atom 28 H
-BUILD BONDS: bond 27 28 1.0 C H H
-BUILD BONDS: atom 29 H
-BUILD BONDS: bond 27 29 1.0 C H H
-BUILD BONDS: atom 30 H
-BUILD BONDS: bond 27 30 1.0 C H H
-BUILD BONDS: atom 31 C
-BUILD BONDS: bond 10 31 1.0 C C C
-BUILD BONDS: bond 31 32 1.0 C H H
-BUILD BONDS: bond 31 33 1.0 C H H
-BUILD BONDS: bond 31 34 1.0 C H H
-BUILD BONDS: atom 32 H
-BUILD BONDS: bond 31 32 1.0 C H H
-BUILD BONDS: atom 33 H
-BUILD BONDS: bond 31 33 1.0 C H H
-BUILD BONDS: atom 34 H
-BUILD BONDS: bond 31 34 1.0 C H H
-BUILD BONDS: atom 35 C
-BUILD BONDS: bond 18 35 1.0 C C C
-BUILD BONDS: bond 35 36 1.0 C H H
-BUILD BONDS: bond 35 37 1.0 C H H
-BUILD BONDS: bond 35 38 1.0 C C C
-BUILD BONDS: atom 36 H
-BUILD BONDS: bond 35 36 1.0 C H H
-BUILD BONDS: atom 37 H
-BUILD BONDS: bond 35 37 1.0 C H H
-BUILD BONDS: atom 38 C
-BUILD BONDS: bond 35 38 1.0 C C C
-BUILD BONDS: bond 38 39 1.0 C H H
-BUILD BONDS: bond 38 40 1.0 C H H
-BUILD BONDS: bond 38 52 1.0 C H H
-BUILD BONDS: atom 39 H
-BUILD BONDS: bond 38 39 1.0 C H H
-BUILD BONDS: atom 40 H
-BUILD BONDS: bond 38 40 1.0 C H H
-BUILD BONDS: atom 41 C
-BUILD BONDS: bond 13 41 1.0 C C C
-BUILD BONDS: bond 41 42 1.0 C H H
-BUILD BONDS: bond 41 43 1.0 C H H
-BUILD BONDS: bond 41 44 1.0 C C C
-BUILD BONDS: atom 42 H
-BUILD BONDS: bond 41 42 1.0 C H H
-BUILD BONDS: atom 43 H
-BUILD BONDS: bond 41 43 1.0 C H H
-BUILD BONDS: atom 44 C
-BUILD BONDS: bond 41 44 1.0 C C C
-BUILD BONDS: bond 44 45 1.0 C H H
-BUILD BONDS: bond 44 46 1.0 C H H
-BUILD BONDS: bond 44 47 1.0 C C C
-BUILD BONDS: atom 45 H
-BUILD BONDS: bond 44 45 1.0 C H H
-BUILD BONDS: atom 46 H
-BUILD BONDS: bond 44 46 1.0 C H H
-BUILD BONDS: atom 47 C
-BUILD BONDS: bond 44 47 1.0 C C C
-BUILD BONDS: bond 47 48 1.0 C H H
-BUILD BONDS: bond 47 49 1.0 C H H
-BUILD BONDS: bond 47 50 1.0 C H H
-BUILD BONDS: atom 48 H
-BUILD BONDS: bond 47 48 1.0 C H H
-BUILD BONDS: atom 49 H
-BUILD BONDS: bond 47 49 1.0 C H H
-BUILD BONDS: atom 50 H
-BUILD BONDS: bond 47 50 1.0 C H H
-BUILD BONDS: atom 51 H
-BUILD BONDS: bond 16 51 1.0 C H H
-BUILD BONDS: atom 52 H
-BUILD BONDS: bond 38 52 1.0 C H H
-CELL.CREATE_BONDS: Creating Bonds for molecule H36-C16-N
-BUILD BONDS: atom 0 N
-BUILD BONDS: bond 0 1 1.0 N C C
-BUILD BONDS: bond 0 12 1.0 N C C
-BUILD BONDS: bond 0 25 1.0 N C C
-BUILD BONDS: bond 0 38 1.0 N C C
-BUILD BONDS: atom 1 C
-BUILD BONDS: bond 0 1 1.0 N C C
-BUILD BONDS: bond 1 2 1.0 C H H
-BUILD BONDS: bond 1 3 1.0 C H H
-BUILD BONDS: bond 1 4 1.0 C C C
-BUILD BONDS: atom 2 H
-BUILD BONDS: bond 1 2 1.0 C H H
-BUILD BONDS: atom 3 H
-BUILD BONDS: bond 1 3 1.0 C H H
-BUILD BONDS: atom 4 C
-BUILD BONDS: bond 1 4 1.0 C C C
-BUILD BONDS: bond 4 5 1.0 C H H
-BUILD BONDS: bond 4 6 1.0 C H H
-BUILD BONDS: bond 4 7 1.0 C C C
-BUILD BONDS: atom 5 H
-BUILD BONDS: bond 4 5 1.0 C H H
-BUILD BONDS: atom 6 H
-BUILD BONDS: bond 4 6 1.0 C H H
-BUILD BONDS: atom 7 C
-BUILD BONDS: bond 4 7 1.0 C C C
-BUILD BONDS: bond 7 8 1.0 C H H
-BUILD BONDS: bond 7 9 1.0 C H H
-BUILD BONDS: bond 7 10 1.0 C C C
-BUILD BONDS: atom 8 H
-BUILD BONDS: bond 7 8 1.0 C H H
-BUILD BONDS: atom 9 H
-BUILD BONDS: bond 7 9 1.0 C H H
-BUILD BONDS: atom 10 C
-BUILD BONDS: bond 7 10 1.0 C C C
-BUILD BONDS: bond 10 11 1.0 C H H
-BUILD BONDS: bond 10 51 1.0 C H H
-BUILD BONDS: bond 10 52 1.0 C H H
-BUILD BONDS: atom 11 H
-BUILD BONDS: bond 10 11 1.0 C H H
-BUILD BONDS: atom 12 C
-BUILD BONDS: bond 0 12 1.0 N C C
-BUILD BONDS: bond 12 13 1.0 C H H
-BUILD BONDS: bond 12 14 1.0 C H H
-BUILD BONDS: bond 12 15 1.0 C C C
-BUILD BONDS: atom 13 H
-BUILD BONDS: bond 12 13 1.0 C H H
-BUILD BONDS: atom 14 H
-BUILD BONDS: bond 12 14 1.0 C H H
-BUILD BONDS: atom 15 C
-BUILD BONDS: bond 12 15 1.0 C C C
-BUILD BONDS: bond 15 16 1.0 C H H
-BUILD BONDS: bond 15 17 1.0 C H H
-BUILD BONDS: bond 15 18 1.0 C C C
-BUILD BONDS: atom 16 H
-BUILD BONDS: bond 15 16 1.0 C H H
-BUILD BONDS: atom 17 H
-BUILD BONDS: bond 15 17 1.0 C H H
-BUILD BONDS: atom 18 C
-BUILD BONDS: bond 15 18 1.0 C C C
-BUILD BONDS: bond 18 19 1.0 C H H
-BUILD BONDS: bond 18 20 1.0 C H H
-BUILD BONDS: bond 18 21 1.0 C C C
-BUILD BONDS: atom 19 H
-BUILD BONDS: bond 18 19 1.0 C H H
-BUILD BONDS: atom 20 H
-BUILD BONDS: bond 18 20 1.0 C H H
-BUILD BONDS: atom 21 C
-BUILD BONDS: bond 18 21 1.0 C C C
-BUILD BONDS: bond 21 22 1.0 C H H
-BUILD BONDS: bond 21 23 1.0 C H H
-BUILD BONDS: bond 21 24 1.0 C H H
-BUILD BONDS: atom 22 H
-BUILD BONDS: bond 21 22 1.0 C H H
-BUILD BONDS: atom 23 H
-BUILD BONDS: bond 21 23 1.0 C H H
-BUILD BONDS: atom 24 H
-BUILD BONDS: bond 21 24 1.0 C H H
-BUILD BONDS: atom 25 C
-BUILD BONDS: bond 0 25 1.0 N C C
-BUILD BONDS: bond 25 26 1.0 C H H
-BUILD BONDS: bond 25 27 1.0 C H H
-BUILD BONDS: bond 25 28 1.0 C C C
-BUILD BONDS: atom 26 H
-BUILD BONDS: bond 25 26 1.0 C H H
-BUILD BONDS: atom 27 H
-BUILD BONDS: bond 25 27 1.0 C H H
-BUILD BONDS: atom 28 C
-BUILD BONDS: bond 25 28 1.0 C C C
-BUILD BONDS: bond 28 29 1.0 C H H
-BUILD BONDS: bond 28 30 1.0 C H H
-BUILD BONDS: bond 28 31 1.0 C C C
-BUILD BONDS: atom 29 H
-BUILD BONDS: bond 28 29 1.0 C H H
-BUILD BONDS: atom 30 H
-BUILD BONDS: bond 28 30 1.0 C H H
-BUILD BONDS: atom 31 C
-BUILD BONDS: bond 28 31 1.0 C C C
-BUILD BONDS: bond 31 32 1.0 C H H
-BUILD BONDS: bond 31 33 1.0 C H H
-BUILD BONDS: bond 31 34 1.0 C C C
-BUILD BONDS: atom 32 H
-BUILD BONDS: bond 31 32 1.0 C H H
-BUILD BONDS: atom 33 H
-BUILD BONDS: bond 31 33 1.0 C H H
-BUILD BONDS: atom 34 C
-BUILD BONDS: bond 31 34 1.0 C C C
-BUILD BONDS: bond 34 35 1.0 C H H
-BUILD BONDS: bond 34 36 1.0 C H H
-BUILD BONDS: bond 34 37 1.0 C H H
-BUILD BONDS: atom 35 H
-BUILD BONDS: bond 34 35 1.0 C H H
-BUILD BONDS: atom 36 H
-BUILD BONDS: bond 34 36 1.0 C H H
-BUILD BONDS: atom 37 H
-BUILD BONDS: bond 34 37 1.0 C H H
-BUILD BONDS: atom 38 C
-BUILD BONDS: bond 0 38 1.0 N C C
-BUILD BONDS: bond 38 39 1.0 C H H
-BUILD BONDS: bond 38 40 1.0 C H H
-BUILD BONDS: bond 38 41 1.0 C C C
-BUILD BONDS: atom 39 H
-BUILD BONDS: bond 38 39 1.0 C H H
-BUILD BONDS: atom 40 H
-BUILD BONDS: bond 38 40 1.0 C H H
-BUILD BONDS: atom 41 C
-BUILD BONDS: bond 38 41 1.0 C C C
-BUILD BONDS: bond 41 42 1.0 C H H
-BUILD BONDS: bond 41 43 1.0 C H H
-BUILD BONDS: bond 41 44 1.0 C C C
-BUILD BONDS: atom 42 H
-BUILD BONDS: bond 41 42 1.0 C H H
-BUILD BONDS: atom 43 H
-BUILD BONDS: bond 41 43 1.0 C H H
-BUILD BONDS: atom 44 C
-BUILD BONDS: bond 41 44 1.0 C C C
-BUILD BONDS: bond 44 45 1.0 C H H
-BUILD BONDS: bond 44 46 1.0 C H H
-BUILD BONDS: bond 44 47 1.0 C C C
-BUILD BONDS: atom 45 H
-BUILD BONDS: bond 44 45 1.0 C H H
-BUILD BONDS: atom 46 H
-BUILD BONDS: bond 44 46 1.0 C H H
-BUILD BONDS: atom 47 C
-BUILD BONDS: bond 44 47 1.0 C C C
-BUILD BONDS: bond 47 48 1.0 C H H
-BUILD BONDS: bond 47 49 1.0 C H H
-BUILD BONDS: bond 47 50 1.0 C H H
-BUILD BONDS: atom 48 H
-BUILD BONDS: bond 47 48 1.0 C H H
-BUILD BONDS: atom 49 H
-BUILD BONDS: bond 47 49 1.0 C H H
-BUILD BONDS: atom 50 H
-BUILD BONDS: bond 47 50 1.0 C H H
-BUILD BONDS: atom 51 H
-BUILD BONDS: bond 10 51 1.0 C H H
-BUILD BONDS: atom 52 H
-BUILD BONDS: bond 10 52 1.0 C H H
-CELL.CREATE_BONDS: Creating Bonds for molecule H36-C16-N
-BUILD BONDS: atom 0 N
-BUILD BONDS: bond 0 4 1.0 N C C
-BUILD BONDS: bond 0 13 1.0 N C C
-BUILD BONDS: bond 0 16 1.0 N C C
-BUILD BONDS: bond 0 21 1.0 N C C
-BUILD BONDS: atom 1 C
-BUILD BONDS: bond 1 2 1.0 C H H
-BUILD BONDS: bond 1 3 1.0 C H H
-BUILD BONDS: bond 1 21 1.0 C C C
-BUILD BONDS: bond 1 24 1.0 C C C
-BUILD BONDS: atom 2 H
-BUILD BONDS: bond 1 2 1.0 C H H
-BUILD BONDS: atom 3 H
-BUILD BONDS: bond 1 3 1.0 C H H
-BUILD BONDS: atom 4 C
-BUILD BONDS: bond 0 4 1.0 N C C
-BUILD BONDS: bond 4 5 1.0 C H H
-BUILD BONDS: bond 4 6 1.0 C H H
-BUILD BONDS: bond 4 7 1.0 C C C
-BUILD BONDS: atom 5 H
-BUILD BONDS: bond 4 5 1.0 C H H
-BUILD BONDS: atom 6 H
-BUILD BONDS: bond 4 6 1.0 C H H
-BUILD BONDS: atom 7 C
-BUILD BONDS: bond 4 7 1.0 C C C
-BUILD BONDS: bond 7 8 1.0 C H H
-BUILD BONDS: bond 7 9 1.0 C H H
-BUILD BONDS: bond 7 10 1.0 C C C
-BUILD BONDS: atom 8 H
-BUILD BONDS: bond 7 8 1.0 C H H
-BUILD BONDS: atom 9 H
-BUILD BONDS: bond 7 9 1.0 C H H
-BUILD BONDS: atom 10 C
-BUILD BONDS: bond 7 10 1.0 C C C
-BUILD BONDS: bond 10 11 1.0 C H H
-BUILD BONDS: bond 10 12 1.0 C H H
-BUILD BONDS: bond 10 31 1.0 C C C
-BUILD BONDS: atom 11 H
-BUILD BONDS: bond 10 11 1.0 C H H
-BUILD BONDS: atom 12 H
-BUILD BONDS: bond 10 12 1.0 C H H
-BUILD BONDS: atom 13 C
-BUILD BONDS: bond 0 13 1.0 N C C
-BUILD BONDS: bond 13 14 1.0 C H H
-BUILD BONDS: bond 13 15 1.0 C H H
-BUILD BONDS: bond 13 41 1.0 C C C
-BUILD BONDS: atom 14 H
-BUILD BONDS: bond 13 14 1.0 C H H
-BUILD BONDS: atom 15 H
-BUILD BONDS: bond 13 15 1.0 C H H
-BUILD BONDS: atom 16 C
-BUILD BONDS: bond 0 16 1.0 N C C
-BUILD BONDS: bond 16 17 1.0 C H H
-BUILD BONDS: bond 16 18 1.0 C C C
-BUILD BONDS: bond 16 51 1.0 C H H
-BUILD BONDS: atom 17 H
-BUILD BONDS: bond 16 17 1.0 C H H
-BUILD BONDS: atom 18 C
-BUILD BONDS: bond 16 18 1.0 C C C
-BUILD BONDS: bond 18 19 1.0 C H H
-BUILD BONDS: bond 18 20 1.0 C H H
-BUILD BONDS: bond 18 35 1.0 C C C
-BUILD BONDS: atom 19 H
-BUILD BONDS: bond 18 19 1.0 C H H
-BUILD BONDS: atom 20 H
-BUILD BONDS: bond 18 20 1.0 C H H
-BUILD BONDS: atom 21 C
-BUILD BONDS: bond 0 21 1.0 N C C
-BUILD BONDS: bond 1 21 1.0 C C C
-BUILD BONDS: bond 21 22 1.0 C H H
-BUILD BONDS: bond 21 23 1.0 C H H
-BUILD BONDS: atom 22 H
-BUILD BONDS: bond 21 22 1.0 C H H
-BUILD BONDS: atom 23 H
-BUILD BONDS: bond 21 23 1.0 C H H
-BUILD BONDS: atom 24 C
-BUILD BONDS: bond 1 24 1.0 C C C
-BUILD BONDS: bond 24 25 1.0 C H H
-BUILD BONDS: bond 24 26 1.0 C H H
-BUILD BONDS: bond 24 27 1.0 C C C
-BUILD BONDS: atom 25 H
-BUILD BONDS: bond 24 25 1.0 C H H
-BUILD BONDS: atom 26 H
-BUILD BONDS: bond 24 26 1.0 C H H
-BUILD BONDS: atom 27 C
-BUILD BONDS: bond 24 27 1.0 C C C
-BUILD BONDS: bond 27 28 1.0 C H H
-BUILD BONDS: bond 27 29 1.0 C H H
-BUILD BONDS: bond 27 30 1.0 C H H
-BUILD BONDS: atom 28 H
-BUILD BONDS: bond 27 28 1.0 C H H
-BUILD BONDS: atom 29 H
-BUILD BONDS: bond 27 29 1.0 C H H
-BUILD BONDS: atom 30 H
-BUILD BONDS: bond 27 30 1.0 C H H
-BUILD BONDS: atom 31 C
-BUILD BONDS: bond 10 31 1.0 C C C
-BUILD BONDS: bond 31 32 1.0 C H H
-BUILD BONDS: bond 31 33 1.0 C H H
-BUILD BONDS: bond 31 34 1.0 C H H
-BUILD BONDS: atom 32 H
-BUILD BONDS: bond 31 32 1.0 C H H
-BUILD BONDS: atom 33 H
-BUILD BONDS: bond 31 33 1.0 C H H
-BUILD BONDS: atom 34 H
-BUILD BONDS: bond 31 34 1.0 C H H
-BUILD BONDS: atom 35 C
-BUILD BONDS: bond 18 35 1.0 C C C
-BUILD BONDS: bond 35 36 1.0 C H H
-BUILD BONDS: bond 35 37 1.0 C H H
-BUILD BONDS: bond 35 38 1.0 C C C
-BUILD BONDS: atom 36 H
-BUILD BONDS: bond 35 36 1.0 C H H
-BUILD BONDS: atom 37 H
-BUILD BONDS: bond 35 37 1.0 C H H
-BUILD BONDS: atom 38 C
-BUILD BONDS: bond 35 38 1.0 C C C
-BUILD BONDS: bond 38 39 1.0 C H H
-BUILD BONDS: bond 38 40 1.0 C H H
-BUILD BONDS: bond 38 52 1.0 C H H
-BUILD BONDS: atom 39 H
-BUILD BONDS: bond 38 39 1.0 C H H
-BUILD BONDS: atom 40 H
-BUILD BONDS: bond 38 40 1.0 C H H
-BUILD BONDS: atom 41 C
-BUILD BONDS: bond 13 41 1.0 C C C
-BUILD BONDS: bond 41 42 1.0 C H H
-BUILD BONDS: bond 41 43 1.0 C H H
-BUILD BONDS: bond 41 44 1.0 C C C
-BUILD BONDS: atom 42 H
-BUILD BONDS: bond 41 42 1.0 C H H
-BUILD BONDS: atom 43 H
-BUILD BONDS: bond 41 43 1.0 C H H
-BUILD BONDS: atom 44 C
-BUILD BONDS: bond 41 44 1.0 C C C
-BUILD BONDS: bond 44 45 1.0 C H H
-BUILD BONDS: bond 44 46 1.0 C H H
-BUILD BONDS: bond 44 47 1.0 C C C
-BUILD BONDS: atom 45 H
-BUILD BONDS: bond 44 45 1.0 C H H
-BUILD BONDS: atom 46 H
-BUILD BONDS: bond 44 46 1.0 C H H
-BUILD BONDS: atom 47 C
-BUILD BONDS: bond 44 47 1.0 C C C
-BUILD BONDS: bond 47 48 1.0 C H H
-BUILD BONDS: bond 47 49 1.0 C H H
-BUILD BONDS: bond 47 50 1.0 C H H
-BUILD BONDS: atom 48 H
-BUILD BONDS: bond 47 48 1.0 C H H
-BUILD BONDS: atom 49 H
-BUILD BONDS: bond 47 49 1.0 C H H
-BUILD BONDS: atom 50 H
-BUILD BONDS: bond 47 50 1.0 C H H
-BUILD BONDS: atom 51 H
-BUILD BONDS: bond 16 51 1.0 C H H
-BUILD BONDS: atom 52 H
-BUILD BONDS: bond 38 52 1.0 C H H
-CELL.CREATE_BONDS: Creating Bonds for molecule H36-C16-N
-BUILD BONDS: atom 0 N
-BUILD BONDS: bond 0 1 1.0 N C C
-BUILD BONDS: bond 0 12 1.0 N C C
-BUILD BONDS: bond 0 25 1.0 N C C
-BUILD BONDS: bond 0 38 1.0 N C C
-BUILD BONDS: atom 1 C
-BUILD BONDS: bond 0 1 1.0 N C C
-BUILD BONDS: bond 1 2 1.0 C H H
-BUILD BONDS: bond 1 3 1.0 C H H
-BUILD BONDS: bond 1 4 1.0 C C C
-BUILD BONDS: atom 2 H
-BUILD BONDS: bond 1 2 1.0 C H H
-BUILD BONDS: atom 3 H
-BUILD BONDS: bond 1 3 1.0 C H H
-BUILD BONDS: atom 4 C
-BUILD BONDS: bond 1 4 1.0 C C C
-BUILD BONDS: bond 4 5 1.0 C H H
-BUILD BONDS: bond 4 6 1.0 C H H
-BUILD BONDS: bond 4 7 1.0 C C C
-BUILD BONDS: atom 5 H
-BUILD BONDS: bond 4 5 1.0 C H H
-BUILD BONDS: atom 6 H
-BUILD BONDS: bond 4 6 1.0 C H H
-BUILD BONDS: atom 7 C
-BUILD BONDS: bond 4 7 1.0 C C C
-BUILD BONDS: bond 7 8 1.0 C H H
-BUILD BONDS: bond 7 9 1.0 C H H
-BUILD BONDS: bond 7 10 1.0 C C C
-BUILD BONDS: atom 8 H
-BUILD BONDS: bond 7 8 1.0 C H H
-BUILD BONDS: atom 9 H
-BUILD BONDS: bond 7 9 1.0 C H H
-BUILD BONDS: atom 10 C
-BUILD BONDS: bond 7 10 1.0 C C C
-BUILD BONDS: bond 10 11 1.0 C H H
-BUILD BONDS: bond 10 49 1.0 C H H
-BUILD BONDS: bond 10 51 1.0 C H H
-BUILD BONDS: atom 11 H
-BUILD BONDS: bond 10 11 1.0 C H H
-BUILD BONDS: atom 12 C
-BUILD BONDS: bond 0 12 1.0 N C C
-BUILD BONDS: bond 12 13 1.0 C H H
-BUILD BONDS: bond 12 14 1.0 C H H
-BUILD BONDS: bond 12 15 1.0 C C C
-BUILD BONDS: atom 13 H
-BUILD BONDS: bond 12 13 1.0 C H H
-BUILD BONDS: atom 14 H
-BUILD BONDS: bond 12 14 1.0 C H H
-BUILD BONDS: atom 15 C
-BUILD BONDS: bond 12 15 1.0 C C C
-BUILD BONDS: bond 15 16 1.0 C H H
-BUILD BONDS: bond 15 17 1.0 C H H
-BUILD BONDS: bond 15 18 1.0 C C C
-BUILD BONDS: atom 16 H
-BUILD BONDS: bond 15 16 1.0 C H H
-BUILD BONDS: atom 17 H
-BUILD BONDS: bond 15 17 1.0 C H H
-BUILD BONDS: atom 18 C
-BUILD BONDS: bond 15 18 1.0 C C C
-BUILD BONDS: bond 18 19 1.0 C H H
-BUILD BONDS: bond 18 20 1.0 C H H
-BUILD BONDS: bond 18 21 1.0 C C C
-BUILD BONDS: atom 19 H
-BUILD BONDS: bond 18 19 1.0 C H H
-BUILD BONDS: atom 20 H
-BUILD BONDS: bond 18 20 1.0 C H H
-BUILD BONDS: atom 21 C
-BUILD BONDS: bond 18 21 1.0 C C C
-BUILD BONDS: bond 21 22 1.0 C H H
-BUILD BONDS: bond 21 23 1.0 C H H
-BUILD BONDS: bond 21 24 1.0 C H H
-BUILD BONDS: atom 22 H
-BUILD BONDS: bond 21 22 1.0 C H H
-BUILD BONDS: atom 23 H
-BUILD BONDS: bond 21 23 1.0 C H H
-BUILD BONDS: atom 24 H
-BUILD BONDS: bond 21 24 1.0 C H H
-BUILD BONDS: atom 25 C
-BUILD BONDS: bond 0 25 1.0 N C C
-BUILD BONDS: bond 25 26 1.0 C H H
-BUILD BONDS: bond 25 27 1.0 C H H
-BUILD BONDS: bond 25 28 1.0 C C C
-BUILD BONDS: atom 26 H
-BUILD BONDS: bond 25 26 1.0 C H H
-BUILD BONDS: atom 27 H
-BUILD BONDS: bond 25 27 1.0 C H H
-BUILD BONDS: atom 28 C
-BUILD BONDS: bond 25 28 1.0 C C C
-BUILD BONDS: bond 28 29 1.0 C H H
-BUILD BONDS: bond 28 30 1.0 C H H
-BUILD BONDS: bond 28 31 1.0 C C C
-BUILD BONDS: atom 29 H
-BUILD BONDS: bond 28 29 1.0 C H H
-BUILD BONDS: atom 30 H
-BUILD BONDS: bond 28 30 1.0 C H H
-BUILD BONDS: atom 31 C
-BUILD BONDS: bond 28 31 1.0 C C C
-BUILD BONDS: bond 31 32 1.0 C H H
-BUILD BONDS: bond 31 33 1.0 C H H
-BUILD BONDS: bond 31 34 1.0 C C C
-BUILD BONDS: atom 32 H
-BUILD BONDS: bond 31 32 1.0 C H H
-BUILD BONDS: atom 33 H
-BUILD BONDS: bond 31 33 1.0 C H H
-BUILD BONDS: atom 34 C
-BUILD BONDS: bond 31 34 1.0 C C C
-BUILD BONDS: bond 34 35 1.0 C H H
-BUILD BONDS: bond 34 36 1.0 C H H
-BUILD BONDS: bond 34 37 1.0 C H H
-BUILD BONDS: atom 35 H
-BUILD BONDS: bond 34 35 1.0 C H H
-BUILD BONDS: atom 36 H
-BUILD BONDS: bond 34 36 1.0 C H H
-BUILD BONDS: atom 37 H
-BUILD BONDS: bond 34 37 1.0 C H H
-BUILD BONDS: atom 38 C
-BUILD BONDS: bond 0 38 1.0 N C C
-BUILD BONDS: bond 38 39 1.0 C H H
-BUILD BONDS: bond 38 40 1.0 C H H
-BUILD BONDS: bond 38 41 1.0 C C C
-BUILD BONDS: atom 39 H
-BUILD BONDS: bond 38 39 1.0 C H H
-BUILD BONDS: atom 40 H
-BUILD BONDS: bond 38 40 1.0 C H H
-BUILD BONDS: atom 41 C
-BUILD BONDS: bond 38 41 1.0 C C C
-BUILD BONDS: bond 41 42 1.0 C H H
-BUILD BONDS: bond 41 43 1.0 C H H
-BUILD BONDS: bond 41 44 1.0 C C C
-BUILD BONDS: atom 42 H
-BUILD BONDS: bond 41 42 1.0 C H H
-BUILD BONDS: atom 43 H
-BUILD BONDS: bond 41 43 1.0 C H H
-BUILD BONDS: atom 44 C
-BUILD BONDS: bond 41 44 1.0 C C C
-BUILD BONDS: bond 44 45 1.0 C H H
-BUILD BONDS: bond 44 46 1.0 C H H
-BUILD BONDS: bond 44 47 1.0 C C C
-BUILD BONDS: atom 45 H
-BUILD BONDS: bond 44 45 1.0 C H H
-BUILD BONDS: atom 46 H
-BUILD BONDS: bond 44 46 1.0 C H H
-BUILD BONDS: atom 47 C
-BUILD BONDS: bond 44 47 1.0 C C C
-BUILD BONDS: bond 47 48 1.0 C H H
-BUILD BONDS: bond 47 50 1.0 C H H
-BUILD BONDS: bond 47 52 1.0 C H H
-BUILD BONDS: atom 48 H
-BUILD BONDS: bond 47 48 1.0 C H H
-BUILD BONDS: atom 49 H
-BUILD BONDS: bond 10 49 1.0 C H H
-BUILD BONDS: atom 50 H
-BUILD BONDS: bond 47 50 1.0 C H H
-BUILD BONDS: atom 51 H
-BUILD BONDS: bond 10 51 1.0 C H H
-BUILD BONDS: atom 52 H
-BUILD BONDS: bond 47 52 1.0 C H H
-
-Total execution time for Charge Assignment: 0.20 seconds
-Charge Assignment successfully finished.
-
-------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-['Fe', 'Cl'] [[8.9115248, 7.0245642, 7.8509248], [13.4461469, 6.6944761, 8.8941779]]
-------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-['Fe', 'Cl'] [[8.9115248, 7.0245642, 7.8509248], [7.4116689, 8.4886261, 6.9897009]]
-------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 2
----------------------------------------------------
-
-['Fe', 'Cl'] [[8.9115248, 7.0245642, 7.8509248], [10.7763357, 6.921396, 6.3653056]]
-------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 2
----------------------------------------------------
-
-['Fe', 'Cl'] [[8.9115248, 7.0245642, 7.8509248], [10.0814801, 8.2617062, 9.5185732]]
-------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-['Fe', 'Cl'] [[8.9115248, 7.0245642, 7.8509248], [12.3534909, 10.2389616, 7.2768814]]
-------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-['Fe', 'Cl'] [[8.9115248, 7.0245642, 7.8509248], [8.504325, 4.9441406, 8.6069974]]
-coord_group=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 2
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 2
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-]
-coord_nr=4
-symbols=['Fe', 'Cl', 'Cl', 'Cl', 'Cl']
-positions=[[8.9115248, 7.0245642, 7.8509248], [7.4116689, 8.4886261, 6.9897009], [10.7763357, 6.921396, 6.3653056], [10.0814801, 8.2617062, 9.5185732], [8.504325, 4.9441406, 8.6069974]]
-4
-[[1, 2], [1, 3], [1, 4], [1, 5]]
-------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-['Fe', 'Cl'] [[11.9462911, 8.1585379, 8.032954], [13.4461469, 6.6944761, 8.8941779]]
-------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-['Fe', 'Cl'] [[11.9462911, 8.1585379, 8.032954], [7.4116689, 8.4886261, 6.9897009]]
-------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 2
----------------------------------------------------
-
-['Fe', 'Cl'] [[11.9462911, 8.1585379, 8.032954], [10.7763357, 6.921396, 6.3653056]]
-------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 2
----------------------------------------------------
-
-['Fe', 'Cl'] [[11.9462911, 8.1585379, 8.032954], [10.0814801, 8.2617062, 9.5185732]]
-------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-['Fe', 'Cl'] [[11.9462911, 8.1585379, 8.032954], [12.3534909, 10.2389616, 7.2768814]]
-------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-['Fe', 'Cl'] [[11.9462911, 8.1585379, 8.032954], [8.504325, 4.9441406, 8.6069974]]
-coord_group=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 2
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 2
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-]
-coord_nr=4
-symbols=['Fe', 'Cl', 'Cl', 'Cl', 'Cl']
-positions=[[11.9462911, 8.1585379, 8.032954], [13.4461469, 6.6944761, 8.8941779], [10.7763357, 6.921396, 6.3653056], [10.0814801, 8.2617062, 9.5185732], [12.3534909, 10.2389616, 7.2768814]]
-4
-[[1, 2], [1, 3], [1, 4], [1, 5]]
-------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = O
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-['Fe', 'O'] [[5.1795484, 2.1869193, 1.3234448], [3.702535, 1.3810959, 0.1385074]]
-------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-['Fe', 'Cl'] [[5.1795484, 2.1869193, 1.3234448], [4.8568825, 4.4277939, 1.0300695]]
-------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-['Fe', 'Cl'] [[5.1795484, 2.1869193, 1.3234448], [7.250637, 1.6225847, 0.4599971]]
-------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-['Fe', 'Cl'] [[5.1795484, 2.1869193, 1.3234448], [4.8139984, 1.1805653, 3.3330731]]
-coord_group=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = O
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-]
-coord_nr=4
-symbols=['Fe', 'O', 'Cl', 'Cl', 'Cl']
-positions=[[5.1795484, 2.1869193, 1.3234448], [3.702535, 1.3810959, 0.1385074], [4.8568825, 4.4277939, 1.0300695], [7.250637, 1.6225847, 0.4599971], [4.8139984, 1.1805653, 3.3330731]]
-4
-[[1, 2], [1, 3], [1, 4], [1, 5]]
-------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = O
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-['Fe', 'O'] [[15.6782675, 12.9961829, 14.560434], [17.1552809, 13.8020062, 15.7453714]]
-------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-['Fe', 'Cl'] [[15.6782675, 12.9961829, 14.560434], [16.0009333, 10.7553082, 14.8538092]]
-------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-['Fe', 'Cl'] [[15.6782675, 12.9961829, 14.560434], [13.6071789, 13.5605175, 15.4238817]]
-------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-
-['Fe', 'Cl'] [[15.6782675, 12.9961829, 14.560434], [16.0438174, 14.0025369, 12.5508057]]
-coord_group=[------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = O
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-, ------------- Cell2mol GROUP Object --------------
- Version                      = 0.1
- Type                         = specie
- Sub-Type                     = group
- Number of Atoms              = 1
- Formula                      = Cl
- Has Adjacency Matrix         = YES
- Origin                       = split_ligand
- Number of Metals             = 1
----------------------------------------------------
-]
-coord_nr=4
-symbols=['Fe', 'O', 'Cl', 'Cl', 'Cl']
-positions=[[15.6782675, 12.9961829, 14.560434], [17.1552809, 13.8020062, 15.7453714], [16.0009333, 10.7553082, 14.8538092], [13.6071789, 13.5605175, 15.4238817], [16.0438174, 14.0025369, 12.5508057]]
-4
-[[1, 2], [1, 3], [1, 4], [1, 5]]
-
-Total execution time for Spin Assignment: 0.63 seconds
-SAVING cell2mol CELL object to /Users/ycho/cell2mol/cell2mol/test/INOVAL/dev_update/Cell_INOVAL.cell
diff --git a/cell2mol/test/INOVAL/dev_update/cif2cell.err b/cell2mol/test/INOVAL/dev_update/cif2cell.err
deleted file mode 100644
index e69de29bb..000000000
diff --git a/cell2mol/test/__pycache__/test_data.cpython-39-pytest-6.2.4.pyc b/cell2mol/test/__pycache__/test_data.cpython-39-pytest-6.2.4.pyc
deleted file mode 100644
index ff3eb0bd3..000000000
Binary files a/cell2mol/test/__pycache__/test_data.cpython-39-pytest-6.2.4.pyc and /dev/null differ
diff --git a/cell2mol/test/__pycache__/test_data.cpython-39-pytest-6.2.5.pyc b/cell2mol/test/__pycache__/test_data.cpython-39-pytest-6.2.5.pyc
deleted file mode 100644
index 3b2825b62..000000000
Binary files a/cell2mol/test/__pycache__/test_data.cpython-39-pytest-6.2.5.pyc and /dev/null differ
diff --git a/cell2mol/test/__pycache__/test_pickle.cpython-39-pytest-6.2.4.pyc b/cell2mol/test/__pycache__/test_pickle.cpython-39-pytest-6.2.4.pyc
deleted file mode 100644
index e0bb93fdf..000000000
Binary files a/cell2mol/test/__pycache__/test_pickle.cpython-39-pytest-6.2.4.pyc and /dev/null differ
diff --git a/cell2mol/test/__pycache__/test_pickle.cpython-39-pytest-6.2.5.pyc b/cell2mol/test/__pycache__/test_pickle.cpython-39-pytest-6.2.5.pyc
deleted file mode 100644
index aaa2c4410..000000000
Binary files a/cell2mol/test/__pycache__/test_pickle.cpython-39-pytest-6.2.5.pyc and /dev/null differ