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risperidone.mol2
129 lines (129 loc) · 5.93 KB
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risperidone.mol2
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@<TRIPOS>MOLECULE
ZINC000000538312
58 62 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
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2 C2 0.0021 -0.0041 0.0020 C.2 1 ZINC000000538312 0.2300
3 C3 -1.1658 -0.7052 0.0038 C.2 1 ZINC000000538312 -0.3100
4 C4 -2.4949 0.0052 0.0049 C.3 1 ZINC000000538312 -0.0700
5 C5 -3.0056 0.1339 -1.4315 C.3 1 ZINC000000538312 -0.0100
6 N6 -4.3012 0.8263 -1.4304 N.4 1 ZINC000000538312 -0.3900
7 H7 -4.9399 0.3418 -0.8177 H 1 ZINC000000538312 0.4300
8 C8 -4.8480 0.8404 -2.7925 C.3 1 ZINC000000538312 0.0000
9 C9 -6.2341 1.4886 -2.7831 C.3 1 ZINC000000538312 -0.1400
10 C10 -6.1166 2.9245 -2.2637 C.3 1 ZINC000000538312 -0.0200
11 C11 -7.4881 3.5431 -2.1778 C.2 1 ZINC000000538312 0.1300
12 N12 -8.4792 3.1166 -1.4570 N.2 1 ZINC000000538312 -0.2700
13 O13 -9.5998 3.9585 -1.6398 O.3 1 ZINC000000538312 -0.0700
14 C14 -9.2833 4.9407 -2.5076 C.ar 1 ZINC000000538312 0.1200
15 C15 -9.9893 6.0150 -3.0327 C.ar 1 ZINC000000538312 -0.1600
16 C16 -9.3735 6.8700 -3.9252 C.ar 1 ZINC000000538312 0.1700
17 F17 -10.0614 7.9149 -4.4354 F 1 ZINC000000538312 -0.1200
18 C18 -8.0517 6.6647 -4.3027 C.ar 1 ZINC000000538312 -0.1800
19 C19 -7.3419 5.6130 -3.7968 C.ar 1 ZINC000000538312 -0.0100
20 C20 -7.9454 4.7405 -2.8882 C.ar 1 ZINC000000538312 -0.2100
21 C21 -5.4766 2.9029 -0.8726 C.3 1 ZINC000000538312 -0.1400
22 C22 -4.1183 2.2028 -0.9545 C.3 1 ZINC000000538312 -0.0100
23 C23 -1.0976 -2.1102 0.0040 C.2 1 ZINC000000538312 0.5200
24 O24 -2.1194 -2.7763 -0.0079 O.2 1 ZINC000000538312 -0.5400
25 N25 0.1170 -2.7180 0.0170 N.am 1 ZINC000000538312 -0.5100
26 C26 0.1226 -4.1806 0.0683 C.3 1 ZINC000000538312 0.0800
27 C27 1.4685 -4.7424 -0.3813 C.3 1 ZINC000000538312 -0.1400
28 C28 2.5734 -4.0350 0.4136 C.3 1 ZINC000000538312 -0.1300
29 C29 2.6156 -2.5746 -0.0316 C.3 1 ZINC000000538312 -0.0800
30 C30 1.2325 -1.9722 -0.0057 C.2 1 ZINC000000538312 0.4300
31 N31 1.1610 -0.6576 -0.0126 N.2 1 ZINC000000538312 -0.5500
32 H32 1.0042 1.8801 0.0026 H 1 ZINC000000538312 0.0900
33 H33 -0.5455 1.8639 -0.8728 H 1 ZINC000000538312 0.0800
34 H34 -0.5286 1.8543 0.9071 H 1 ZINC000000538312 0.0900
35 H35 -3.2115 -0.5657 0.5955 H 1 ZINC000000538312 0.1000
36 H36 -2.3758 0.9981 0.4386 H 1 ZINC000000538312 0.1000
37 H37 -2.2891 0.7048 -2.0221 H 1 ZINC000000538312 0.1300
38 H38 -3.1247 -0.8590 -1.8652 H 1 ZINC000000538312 0.1300
39 H39 -4.1853 1.4103 -3.4437 H 1 ZINC000000538312 0.1300
40 H40 -4.9280 -0.1820 -3.1620 H 1 ZINC000000538312 0.1400
41 H41 -6.6376 1.4997 -3.7956 H 1 ZINC000000538312 0.1200
42 H42 -6.8978 0.9193 -2.1323 H 1 ZINC000000538312 0.1000
43 H43 -5.4953 3.5081 -2.9430 H 1 ZINC000000538312 0.1200
44 H44 -11.0168 6.1811 -2.7442 H 1 ZINC000000538312 0.1600
45 H45 -7.5825 7.3415 -5.0014 H 1 ZINC000000538312 0.1500
46 H46 -6.3153 5.4592 -4.0950 H 1 ZINC000000538312 0.1500
47 H47 -5.3386 3.9248 -0.5195 H 1 ZINC000000538312 0.1200
48 H48 -6.1245 2.3629 -0.1822 H 1 ZINC000000538312 0.1000
49 H49 -3.6589 2.1853 0.0338 H 1 ZINC000000538312 0.1400
50 H50 -3.4719 2.7444 -1.6451 H 1 ZINC000000538312 0.1300
51 H51 -0.0759 -4.5031 1.0904 H 1 ZINC000000538312 0.0900
52 H52 -0.6611 -4.5641 -0.5850 H 1 ZINC000000538312 0.1000
53 H53 1.5034 -5.8141 -0.1855 H 1 ZINC000000538312 0.1000
54 H54 1.6064 -4.5581 -1.4467 H 1 ZINC000000538312 0.0800
55 H55 2.3523 -4.0888 1.4796 H 1 ZINC000000538312 0.0800
56 H56 3.5337 -4.5094 0.2116 H 1 ZINC000000538312 0.1000
57 H57 3.2649 -2.0127 0.6398 H 1 ZINC000000538312 0.1200
58 H58 3.0130 -2.5191 -1.0451 H 1 ZINC000000538312 0.1100
@<TRIPOS>BOND
1 1 2 1
2 1 32 1
3 1 33 1
4 1 34 1
5 2 31 1
6 2 3 2
7 3 4 1
8 3 23 1
9 4 5 1
10 4 35 1
11 4 36 1
12 5 6 1
13 5 37 1
14 5 38 1
15 6 7 1
16 6 22 1
17 6 8 1
18 8 9 1
19 8 39 1
20 8 40 1
21 9 10 1
22 9 41 1
23 9 42 1
24 10 11 1
25 10 21 1
26 10 43 1
27 11 20 1
28 11 12 2
29 12 13 1
30 13 14 1
31 14 20 ar
32 14 15 ar
33 15 16 ar
34 15 44 1
35 16 17 1
36 16 18 ar
37 18 19 ar
38 18 45 1
39 19 20 ar
40 19 46 1
41 21 22 1
42 21 47 1
43 21 48 1
44 22 49 1
45 22 50 1
46 23 24 2
47 23 25 am
48 25 30 1
49 25 26 1
50 26 27 1
51 26 51 1
52 26 52 1
53 27 28 1
54 27 53 1
55 27 54 1
56 28 29 1
57 28 55 1
58 28 56 1
59 29 30 1
60 29 57 1
61 29 58 1
62 30 31 2
@<TRIPOS>SUBSTRUCTURE
1 ZINC000000538312 1 RESIDUE 1 A ZIN 1