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apriprazole.mol2
128 lines (128 loc) · 5.92 KB
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apriprazole.mol2
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@<TRIPOS>MOLECULE
ZINC000001851149
58 61 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O1 0.0021 -0.0041 0.0020 O.2 1 ZINC000001851149 -0.5200
2 C2 -0.0144 1.2087 0.0087 C.2 1 ZINC000001851149 0.5200
3 C3 -1.3325 1.9346 0.0314 C.3 1 ZINC000001851149 -0.1400
4 C4 -1.2106 3.2093 0.8669 C.3 1 ZINC000001851149 -0.0800
5 C5 0.0157 3.9749 0.4418 C.ar 1 ZINC000001851149 -0.1500
6 C6 0.0152 5.3556 0.4696 C.ar 1 ZINC000001851149 -0.0400
7 C7 1.1403 6.0572 0.0793 C.ar 1 ZINC000001851149 -0.2300
8 C8 2.2737 5.3762 -0.3417 C.ar 1 ZINC000001851149 0.1600
9 O9 3.3791 6.0676 -0.7251 O.3 1 ZINC000001851149 -0.3100
10 C10 3.3041 7.4935 -0.6694 C.3 1 ZINC000001851149 0.0600
11 C11 4.6327 8.0927 -1.1349 C.3 1 ZINC000001851149 -0.1200
12 C12 4.5524 9.6194 -1.0753 C.3 1 ZINC000001851149 -0.1500
13 C13 5.8810 10.2186 -1.5407 C.3 1 ZINC000001851149 -0.0100
14 N14 5.8039 11.6844 -1.4835 N.4 1 ZINC000001851149 -0.3900
15 H15 5.0100 12.0005 -2.0200 H 1 ZINC000001851149 0.4200
16 C16 7.0335 12.2613 -2.0428 C.3 1 ZINC000001851149 0.0000
17 C17 6.9457 13.7885 -2.0007 C.3 1 ZINC000001851149 0.0300
18 N18 6.7667 14.2278 -0.6096 N.3 1 ZINC000001851149 -0.4900
19 C19 6.7362 15.6224 -0.5249 C.ar 1 ZINC000001851149 0.0800
20 C20 5.7583 16.3394 -1.2015 C.ar 1 ZINC000001851149 -0.1300
21 C21 5.7303 17.7181 -1.1162 C.ar 1 ZINC000001851149 -0.0900
22 C22 6.6747 18.3852 -0.3585 C.ar 1 ZINC000001851149 -0.0900
23 C23 7.6515 17.6748 0.3178 C.ar 1 ZINC000001851149 -0.0300
24 Cl24 8.8354 18.5169 1.2681 Cl 1 ZINC000001851149 -0.0300
25 C25 7.6813 16.2944 0.2415 C.ar 1 ZINC000001851149 0.0000
26 Cl26 8.9058 15.4031 1.0899 Cl 1 ZINC000001851149 -0.0200
27 C27 5.5524 13.6382 -0.0282 C.3 1 ZINC000001851149 0.0300
28 C28 5.6521 12.1123 -0.0866 C.3 1 ZINC000001851149 -0.0100
29 C29 2.2780 3.9901 -0.3707 C.ar 1 ZINC000001851149 -0.1800
30 C30 1.1479 3.2877 0.0218 C.ar 1 ZINC000001851149 0.2100
31 N31 1.1462 1.8896 0.0013 N.am 1 ZINC000001851149 -0.6700
32 H32 -1.6198 2.1954 -0.9872 H 1 ZINC000001851149 0.1100
33 H33 -2.0944 1.2880 0.4667 H 1 ZINC000001851149 0.1100
34 H34 -2.0952 3.8281 0.7165 H 1 ZINC000001851149 0.0900
35 H35 -1.1268 2.9459 1.9213 H 1 ZINC000001851149 0.0800
36 H36 -0.8658 5.8879 0.7966 H 1 ZINC000001851149 0.1400
37 H37 1.1372 7.1370 0.1018 H 1 ZINC000001851149 0.1300
38 H38 2.5012 7.8408 -1.3198 H 1 ZINC000001851149 0.0700
39 H39 3.1032 7.8071 0.3550 H 1 ZINC000001851149 0.0700
40 H40 5.4355 7.7454 -0.4846 H 1 ZINC000001851149 0.0900
41 H41 4.8336 7.7791 -2.1593 H 1 ZINC000001851149 0.0900
42 H42 3.7495 9.9667 -1.7256 H 1 ZINC000001851149 0.0900
43 H43 4.3515 9.9330 -0.0508 H 1 ZINC000001851149 0.0900
44 H44 6.6839 9.8713 -0.8904 H 1 ZINC000001851149 0.1300
45 H45 6.0819 9.9050 -2.5652 H 1 ZINC000001851149 0.1400
46 H46 7.8900 11.9303 -1.4555 H 1 ZINC000001851149 0.1400
47 H47 7.1521 11.9326 -3.0753 H 1 ZINC000001851149 0.1400
48 H48 7.8642 14.2168 -2.4020 H 1 ZINC000001851149 0.1300
49 H49 6.0974 14.1207 -2.5991 H 1 ZINC000001851149 0.0700
50 H50 5.0203 15.8196 -1.7944 H 1 ZINC000001851149 0.1300
51 H51 4.9697 18.2755 -1.6426 H 1 ZINC000001851149 0.1500
52 H52 6.6505 19.4630 -0.2944 H 1 ZINC000001851149 0.1500
53 H53 5.4544 13.9568 1.0096 H 1 ZINC000001851149 0.1300
54 H54 4.6811 13.9679 -0.5941 H 1 ZINC000001851149 0.0700
55 H55 4.7463 11.6728 0.3312 H 1 ZINC000001851149 0.1400
56 H56 6.5157 11.7822 0.4908 H 1 ZINC000001851149 0.1400
57 H57 3.1590 3.4584 -0.6985 H 1 ZINC000001851149 0.1400
58 H58 1.9874 1.4072 -0.0219 H 1 ZINC000001851149 0.4100
@<TRIPOS>BOND
1 1 2 2
2 2 31 am
3 2 3 1
4 3 4 1
5 3 32 1
6 3 33 1
7 4 5 1
8 4 34 1
9 4 35 1
10 5 30 ar
11 5 6 ar
12 6 7 ar
13 6 36 1
14 7 8 ar
15 7 37 1
16 8 9 1
17 8 29 ar
18 9 10 1
19 10 11 1
20 10 38 1
21 10 39 1
22 11 12 1
23 11 40 1
24 11 41 1
25 12 13 1
26 12 42 1
27 12 43 1
28 13 14 1
29 13 44 1
30 13 45 1
31 14 15 1
32 14 28 1
33 14 16 1
34 16 17 1
35 16 46 1
36 16 47 1
37 17 18 1
38 17 48 1
39 17 49 1
40 18 19 1
41 18 27 1
42 19 25 ar
43 19 20 ar
44 20 21 ar
45 20 50 1
46 21 22 ar
47 21 51 1
48 22 23 ar
49 22 52 1
50 23 24 1
51 23 25 ar
52 25 26 1
53 27 28 1
54 27 53 1
55 27 54 1
56 28 55 1
57 28 56 1
58 29 30 ar
59 29 57 1
60 30 31 1
61 31 58 1
@<TRIPOS>SUBSTRUCTURE
1 ZINC000001851149 1 RESIDUE 1 A ZIN 1