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X75.mol2
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@<TRIPOS>MOLECULE
X75
32 33 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 N01 0.4530 -0.0590 0.0900 nu 1 X75 -0.943200
2 N02 -1.5120 -3.7110 -0.3700 nt 1 X75 -0.590000
3 N03 4.8650 0.8420 0.9830 nb 1 X75 -0.656000
4 N04 -5.1360 -0.2320 0.0510 no 1 X75 0.712200
5 C05 -2.9730 -1.3130 0.0380 ca 1 X75 0.039000
6 C06 -1.5950 -1.3390 0.0480 ca 1 X75 -0.268600
7 C07 -0.8850 -0.1020 0.0440 ca 1 X75 0.439000
8 C08 -1.6350 1.0890 -0.0410 ca 1 X75 -0.244000
9 C09 -3.0090 1.0850 -0.0490 ca 1 X75 0.252000
10 C10 -3.7040 -0.1310 0.0060 ca 1 X75 -0.270200
11 C12 1.2260 1.1630 0.1040 c3 1 X75 0.276100
12 C13 2.6870 0.8430 -0.0080 ca 1 X75 -0.174300
13 C14 3.5620 1.1020 1.0350 ca 1 X75 0.373900
14 C15 5.3340 0.3070 -0.1160 ca 1 X75 0.454000
15 C16 4.5690 -0.0060 -1.2310 ca 1 X75 -0.150000
16 C17 3.2170 0.2720 -1.1630 ca 1 X75 -0.047000
17 O18 0.2690 -2.7140 0.5690 o 1 X75 -0.637100
18 O19 -5.7750 0.7150 0.4460 o 1 X75 -0.402000
19 O20 -5.6380 -1.2800 -0.2990 o 1 X75 -0.402000
20 CL21 -3.7810 2.6140 -0.1960 cl 1 X75 -0.134000
21 CL22 7.0380 -0.0220 -0.1530 cl 1 X75 -0.158000
22 HN01 0.9130 -0.9270 0.3330 hn 1 X75 0.543000
23 H102 -2.3560 -3.6470 -0.9120 hn 1 X75 0.322500
24 H202 -1.0530 -4.6080 -0.3500 hn 1 X75 0.322500
25 H05 -3.5240 -2.2410 0.0940 ha 1 X75 0.146000
26 H08 -1.1260 2.0410 -0.0900 ha 1 X75 0.139000
27 H112 0.9350 1.7930 -0.7410 h1 1 X75 0.058200
28 H212 1.0380 1.7420 1.0140 h1 1 X75 0.058200
29 H14 3.1990 1.5430 1.9570 h4 1 X75 0.029100
30 H16 5.0120 -0.4440 -2.1130 ha 1 X75 0.145000
31 H17 2.5800 0.0500 -2.0100 ha 1 X75 0.130000
32 C11 -0.8660 -2.6380 0.1030 c 1 X75 0.634700
@<TRIPOS>BOND
1 1 7 1
2 1 11 1
3 1 22 1
4 2 23 1
5 2 24 1
6 2 32 1
7 3 13 ar
8 3 14 ar
9 4 10 1
10 4 18 1
11 4 19 1
12 5 6 ar
13 5 10 ar
14 5 25 1
15 6 7 ar
16 6 32 1
17 7 8 ar
18 8 9 ar
19 8 26 1
20 9 10 ar
21 9 20 1
22 11 12 1
23 11 27 1
24 11 28 1
25 12 13 ar
26 12 16 ar
27 13 29 1
28 14 15 ar
29 14 21 1
30 15 16 ar
31 15 30 1
32 16 31 1
33 17 32 2
@<TRIPOS>SUBSTRUCTURE
1 X75 1 TEMP 0 **** **** 0 ROOT