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zotepine.mol2
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zotepine.mol2
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@<TRIPOS>MOLECULE
ZINC000000002264
41 43 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C1 -0.0203 1.4606 0.0335 C.3 1 ZINC000000002264 -0.0500
2 N2 0.0014 -0.0081 0.0129 N.4 1 ZINC000000002264 -0.3900
3 H3 0.4912 -0.3487 0.8266 H 1 ZINC000000002264 0.4300
4 C4 -1.3762 -0.5183 0.0214 C.3 1 ZINC000000002264 -0.0500
5 C5 0.6874 -0.4707 -1.2009 C.3 1 ZINC000000002264 0.0000
6 C6 2.1561 -0.0449 -1.1503 C.3 1 ZINC000000002264 0.0200
7 O7 2.8089 -0.7134 -0.0690 O.3 1 ZINC000000002264 -0.3400
8 C8 4.1309 -0.4437 0.1168 C.2 1 ZINC000000002264 0.1600
9 C9 4.6601 0.3016 -0.7683 C.2 1 ZINC000000002264 -0.2000
10 C10 6.0326 0.7842 -0.8805 C.2 1 ZINC000000002264 -0.0300
11 C11 6.6263 0.7446 -2.0623 C.2 1 ZINC000000002264 -0.1000
12 C12 8.0102 1.2177 -2.2167 C.2 1 ZINC000000002264 -0.1000
13 C13 8.6676 1.6838 -1.1763 C.2 1 ZINC000000002264 -0.1100
14 C14 8.0106 1.7308 0.1404 C.2 1 ZINC000000002264 -0.0500
15 C15 6.7700 1.3088 0.2769 C.2 1 ZINC000000002264 -0.1200
16 S16 6.0012 1.3838 1.8602 S.3 1 ZINC000000002264 -0.0200
17 C17 5.6230 -0.3042 2.1938 C.2 1 ZINC000000002264 -0.1100
18 C18 6.1496 -0.8878 3.2510 C.2 1 ZINC000000002264 -0.0500
19 C19 5.8433 -2.2970 3.5478 C.2 1 ZINC000000002264 -0.0900
20 C20 5.0399 -2.9709 2.7527 C.2 1 ZINC000000002264 -0.0300
21 Cl21 4.6721 -4.6321 3.0973 Cl 1 ZINC000000002264 -0.0500
22 C22 4.4530 -2.3181 1.5728 C.2 1 ZINC000000002264 -0.0700
23 C23 4.7261 -1.0484 1.3039 C.2 1 ZINC000000002264 -0.0300
24 H24 1.0018 1.8392 0.0272 H 1 ZINC000000002264 0.1200
25 H25 -0.5494 1.8286 -0.8455 H 1 ZINC000000002264 0.1200
26 H26 -0.5293 1.8039 0.9342 H 1 ZINC000000002264 0.1300
27 H27 -1.9053 -0.1503 -0.8576 H 1 ZINC000000002264 0.1200
28 H28 -1.3601 -1.6081 0.0061 H 1 ZINC000000002264 0.1200
29 H29 -1.8852 -0.1750 0.9220 H 1 ZINC000000002264 0.1300
30 H30 0.6260 -1.5573 -1.2612 H 1 ZINC000000002264 0.1400
31 H31 0.2115 -0.0307 -2.0773 H 1 ZINC000000002264 0.1500
32 H32 2.6437 -0.3096 -2.0885 H 1 ZINC000000002264 0.1100
33 H33 2.2169 1.0331 -1.0007 H 1 ZINC000000002264 0.0900
34 H34 3.9939 0.6252 -1.5542 H 1 ZINC000000002264 0.1300
35 H35 6.0913 0.3621 -2.9189 H 1 ZINC000000002264 0.1300
36 H36 8.4875 1.1823 -3.1849 H 1 ZINC000000002264 0.1300
37 H37 9.6845 2.0299 -1.2878 H 1 ZINC000000002264 0.1400
38 H38 8.5472 2.1119 0.9967 H 1 ZINC000000002264 0.1400
39 H39 6.8080 -0.3312 3.9015 H 1 ZINC000000002264 0.1500
40 H40 6.2756 -2.7753 4.4142 H 1 ZINC000000002264 0.1500
41 H41 3.7941 -2.8755 0.9235 H 1 ZINC000000002264 0.1400
@<TRIPOS>BOND
1 1 2 1
2 1 24 1
3 1 25 1
4 1 26 1
5 2 3 1
6 2 4 1
7 2 5 1
8 4 27 1
9 4 28 1
10 4 29 1
11 5 6 1
12 5 30 1
13 5 31 1
14 6 7 1
15 6 32 1
16 6 33 1
17 7 8 1
18 8 23 1
19 8 9 2
20 9 10 1
21 9 34 1
22 10 15 1
23 10 11 2
24 11 12 1
25 11 35 1
26 12 13 2
27 12 36 1
28 13 14 1
29 13 37 1
30 14 15 2
31 14 38 1
32 15 16 1
33 16 17 1
34 17 23 1
35 17 18 2
36 18 19 1
37 18 39 1
38 19 20 2
39 19 40 1
40 20 21 1
41 20 22 1
42 22 23 2
43 22 41 1
@<TRIPOS>SUBSTRUCTURE
1 ZINC000000002264 1 RESIDUE 1 A ZIN 1