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lisuride.mol2
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lisuride.mol2
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@<TRIPOS>MOLECULE
ZINC000003831001
51 54 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C1 -0.0187 1.5258 0.0104 C.3 1 ZINC000003831001 -0.1700
2 C2 0.0021 -0.0041 0.0020 C.3 1 ZINC000003831001 0.1100
3 N3 -1.3723 -0.5112 0.0124 N.am 1 ZINC000003831001 -0.6300
4 C4 -2.0716 -0.7579 -1.2510 C.3 1 ZINC000003831001 0.1300
5 C5 -1.8159 -2.1971 -1.7029 C.3 1 ZINC000003831001 -0.1700
6 C6 -1.9934 -0.7507 1.1843 C.2 1 ZINC000003831001 0.7100
7 O7 -3.1341 -1.1715 1.1930 O.2 1 ZINC000003831001 -0.5900
8 N8 -1.3500 -0.5237 2.3467 N.am 1 ZINC000003831001 -0.7300
9 C9 -2.0251 -0.7840 3.6205 C.3 1 ZINC000003831001 0.2000
10 H10 -3.0851 -0.5468 3.5294 H 1 ZINC000003831001 0.1000
11 C11 -1.8602 -2.2324 3.9949 C.2 1 ZINC000003831001 -0.1400
12 C12 -0.8838 -2.6382 4.7867 C.2 1 ZINC000003831001 -0.0600
13 C13 -0.7800 -4.0707 5.1259 C.ar 1 ZINC000003831001 0.0000
14 C14 0.5145 -4.4827 5.5056 C.ar 1 ZINC000003831001 -0.1300
15 C15 1.6945 -3.6278 5.5634 C.2 1 ZINC000003831001 -0.1700
16 C16 2.6779 -4.4211 5.9749 C.2 1 ZINC000003831001 0.0600
17 N17 2.2061 -5.7095 6.1730 N.pl3 1 ZINC000003831001 -0.6000
18 C18 0.8760 -5.7779 5.8867 C.ar 1 ZINC000003831001 0.1100
19 C19 -0.1244 -6.7489 5.8818 C.ar 1 ZINC000003831001 -0.1200
20 C20 -1.4017 -6.3528 5.5021 C.ar 1 ZINC000003831001 -0.1000
21 C21 -1.7428 -5.0540 5.1307 C.ar 1 ZINC000003831001 -0.1300
22 C22 1.5858 -2.1766 5.1745 C.3 1 ZINC000003831001 -0.0200
23 C23 0.1395 -1.7028 5.3742 C.3 1 ZINC000003831001 0.1400
24 H24 -0.0416 -1.6789 6.4488 H 1 ZINC000003831001 0.0400
25 N25 0.0016 -0.3353 4.8900 N.3 1 ZINC000003831001 -0.5500
26 C26 0.7266 0.6051 5.7548 C.3 1 ZINC000003831001 0.0300
27 C27 -1.3965 0.0755 4.7232 C.3 1 ZINC000003831001 0.0500
28 H28 1.0039 1.9031 0.0027 H 1 ZINC000003831001 0.0700
29 H29 -0.5459 1.8868 -0.8726 H 1 ZINC000003831001 0.0600
30 H30 -0.5289 1.8773 0.9072 H 1 ZINC000003831001 0.0600
31 H31 0.5123 -0.3556 -0.8948 H 1 ZINC000003831001 0.0800
32 H32 0.5293 -0.3651 0.8851 H 1 ZINC000003831001 0.0700
33 H33 -3.1417 -0.6062 -1.1097 H 1 ZINC000003831001 0.0800
34 H34 -1.7041 -0.0678 -2.0105 H 1 ZINC000003831001 0.0700
35 H35 -2.3362 -2.3807 -2.6429 H 1 ZINC000003831001 0.0700
36 H36 -0.7458 -2.3488 -1.8443 H 1 ZINC000003831001 0.0500
37 H37 -2.1835 -2.8871 -0.9434 H 1 ZINC000003831001 0.0600
38 H38 -0.4400 -0.1879 2.3398 H 1 ZINC000003831001 0.4000
39 H39 -2.5586 -2.9589 3.6063 H 1 ZINC000003831001 0.1200
40 H40 3.6991 -4.1069 6.1326 H 1 ZINC000003831001 0.1700
41 H41 2.7468 -6.4569 6.4729 H 1 ZINC000003831001 0.4200
42 H42 0.0849 -7.7705 6.1629 H 1 ZINC000003831001 0.1300
43 H43 -2.1805 -7.1009 5.4941 H 1 ZINC000003831001 0.1200
44 H44 -2.7586 -4.8198 4.8485 H 1 ZINC000003831001 0.1200
45 H45 2.2528 -1.5820 5.7987 H 1 ZINC000003831001 0.0800
46 H46 1.8657 -2.0588 4.1276 H 1 ZINC000003831001 0.0800
47 H47 1.7849 0.3442 5.7685 H 1 ZINC000003831001 0.0700
48 H48 0.6071 1.6181 5.3707 H 1 ZINC000003831001 0.0700
49 H49 0.3259 0.5507 6.7670 H 1 ZINC000003831001 0.0300
50 H50 -1.4379 1.1266 4.4374 H 1 ZINC000003831001 0.0900
51 H51 -1.9365 -0.0747 5.6580 H 1 ZINC000003831001 0.0600
@<TRIPOS>BOND
1 1 2 1
2 1 28 1
3 1 29 1
4 1 30 1
5 2 3 1
6 2 31 1
7 2 32 1
8 3 4 1
9 3 6 am
10 4 5 1
11 4 33 1
12 4 34 1
13 5 35 1
14 5 36 1
15 5 37 1
16 6 7 2
17 6 8 am
18 8 9 1
19 8 38 1
20 9 10 1
21 9 27 1
22 9 11 1
23 11 12 2
24 11 39 1
25 12 23 1
26 12 13 1
27 13 21 ar
28 13 14 ar
29 14 18 ar
30 14 15 1
31 15 16 2
32 15 22 1
33 16 17 1
34 16 40 1
35 17 18 1
36 17 41 1
37 18 19 ar
38 19 20 ar
39 19 42 1
40 20 21 ar
41 20 43 1
42 21 44 1
43 22 23 1
44 22 45 1
45 22 46 1
46 23 24 1
47 23 25 1
48 25 26 1
49 25 27 1
50 26 47 1
51 26 48 1
52 26 49 1
53 27 50 1
54 27 51 1
@<TRIPOS>SUBSTRUCTURE
1 ZINC000003831001 1 RESIDUE 1 A ZIN 1