-
Notifications
You must be signed in to change notification settings - Fork 1
/
ANTECHAMBER_AC.AC
executable file
·76 lines (76 loc) · 4.06 KB
/
ANTECHAMBER_AC.AC
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
CHARGE 0.00 ( 0 )
Formula: H13 C15 N6 O1 Cl1
ATOM 1 C1 MOL 1 11.258 11.711 15.323 0.000000 c1
ATOM 2 C2 MOL 1 15.830 10.701 16.009 0.000000 ca
ATOM 3 C3 MOL 1 14.493 10.992 16.460 0.000000 ca
ATOM 4 C4 MOL 1 16.388 11.610 15.106 0.000000 ca
ATOM 5 C5 MOL 1 14.707 13.253 15.508 0.000000 ca
ATOM 6 C6 MOL 1 13.993 12.312 16.306 0.000000 ca
ATOM 7 C7 MOL 1 15.866 12.893 14.952 0.000000 ca
ATOM 8 C8 MOL 1 13.294 14.451 18.904 0.000000 cc
ATOM 9 C9 MOL 1 13.933 15.960 20.170 0.000000 cd
ATOM 10 C10 MOL 1 14.810 18.484 20.056 0.000000 cc
ATOM 11 C11 MOL 1 14.915 17.842 21.268 0.000000 cd
ATOM 12 C12 MOL 1 14.212 17.884 18.820 0.000000 c
ATOM 13 C13 MOL 1 15.425 18.568 22.507 0.000000 c3
ATOM 14 C14 MOL 1 11.431 11.980 16.739 0.000000 c3
ATOM 15 C15 MOL 1 12.731 12.898 16.946 0.000000 c3
ATOM 16 N1 MOL 1 11.299 11.640 14.194 0.000000 n1
ATOM 17 N2 MOL 1 13.584 14.707 20.213 0.000000 nc
ATOM 18 N3 MOL 1 13.368 15.594 18.158 0.000000 nd
ATOM 19 N4 MOL 1 13.789 16.561 19.020 0.000000 n
ATOM 20 N5 MOL 1 14.396 16.479 21.320 0.000000 na
ATOM 21 N6 MOL 1 13.032 13.211 18.365 0.000000 nh
ATOM 22 O1 MOL 1 14.194 18.368 17.696 0.000000 o
ATOM 23 Cl1 MOL 1 16.780 14.095 14.013 0.000000 cl
ATOM 24 H1 MOL 1 16.316 9.736 16.119 0.000000 ha
ATOM 25 H2 MOL 1 13.954 10.294 17.093 0.000000 ha
ATOM 26 H3 MOL 1 17.415 11.436 14.798 0.000000 ha
ATOM 27 H4 MOL 1 14.456 14.299 15.657 0.000000 ha
ATOM 28 H5 MOL 1 15.365 19.403 19.908 0.000000 ha
ATOM 29 H6 MOL 1 15.010 19.582 22.561 0.000000 hc
ATOM 30 H7 MOL 1 16.521 18.586 22.511 0.000000 hc
ATOM 31 H8 MOL 1 15.150 17.908 23.339 0.000000 hc
ATOM 32 H9 MOL 1 11.732 11.087 17.299 0.000000 hc
ATOM 33 H10 MOL 1 10.541 12.371 17.247 0.000000 hc
ATOM 34 H11 MOL 1 12.567 13.835 16.399 0.000000 h1
ATOM 35 H12 MOL 1 14.587 16.021 22.200 0.000000 hn
ATOM 36 H13 MOL 1 13.084 12.503 19.086 0.000000 hn
BOND 1 1 14 1 C1 C14
BOND 2 1 16 3 C1 N1
BOND 3 2 3 7 C2 C3
BOND 4 2 4 8 C2 C4
BOND 5 2 24 1 C2 H1
BOND 6 3 6 8 C3 C6
BOND 7 3 25 1 C3 H2
BOND 8 4 7 7 C4 C7
BOND 9 4 26 1 C4 H3
BOND 10 5 6 7 C5 C6
BOND 11 5 7 8 C5 C7
BOND 12 5 27 1 C5 H4
BOND 13 6 15 1 C6 C15
BOND 14 7 23 1 C7 Cl1
BOND 15 8 17 7 C8 N2
BOND 16 8 18 8 C8 N3
BOND 17 8 21 1 C8 N6
BOND 18 9 17 8 C9 N2
BOND 19 9 19 7 C9 N4
BOND 20 9 20 1 C9 N5
BOND 21 10 11 2 C10 C11
BOND 22 10 12 1 C10 C12
BOND 23 10 28 1 C10 H5
BOND 24 11 13 1 C11 C13
BOND 25 11 20 1 C11 N5
BOND 26 12 19 1 C12 N4
BOND 27 12 22 2 C12 O1
BOND 28 13 29 1 C13 H6
BOND 29 13 30 1 C13 H7
BOND 30 13 31 1 C13 H8
BOND 31 14 15 1 C14 C15
BOND 32 14 32 1 C14 H9
BOND 33 14 33 1 C14 H10
BOND 34 15 21 1 C15 N6
BOND 35 15 34 1 C15 H11
BOND 36 18 19 7 N3 N4
BOND 37 20 35 1 N5 H12
BOND 38 21 36 1 N6 H13