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5HT2B.mol2
173 lines (172 loc) · 7.73 KB
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5HT2B.mol2
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@<TRIPOS>MOLECULE
5HT2B_lig
79 86 0 0 0
SMALL
NO_CHARGES
@<TRIPOS>ATOM
1 C1 -3.1010 -6.5540 46.3620 C.2 1 ERM2001 0.0000
2 N1 -2.1940 -5.6440 46.7870 N.pl3 1 ERM2001 0.0000
3 O1 -6.5350 -8.2090 53.3950 O.2 1 ERM2001 0.0000
4 C2 -3.7710 -7.0840 47.4230 C.2 1 ERM2001 0.0000
5 N2 -6.5430 -9.1060 49.1490 N.4 1 ERM2001 0.0000
6 O2 -8.3060 -10.1140 55.0980 O.3 1 ERM2001 0.0000
7 C3 -4.8280 -8.1390 47.5840 C.3 1 ERM2001 0.0000
8 N3 -6.4150 -10.4560 53.7150 N.am 1 ERM2001 0.0000
9 O3 -5.1290 -9.5520 56.4130 O.2 1 ERM2001 0.0000
10 C4 -5.6150 -7.9270 48.9280 C.3 1 ERM2001 0.0000
11 N4 -7.2330 -8.6390 56.3350 N.am 1 ERM2001 0.0000
12 O4 -8.2970 -6.3400 58.8900 O.2 1 ERM2001 0.0000
13 C5 -6.9670 -9.3670 50.5700 C.3 1 ERM2001 0.0000
14 N5 -9.4200 -7.9150 57.7910 N.am 1 ERM2001 0.0000
15 O5 -8.8550 -7.8710 54.8030 O.3 1 ERM2001 0.0000
16 C6 -5.7770 -9.4670 51.5070 C.3 1 ERM2001 0.0000
17 C7 -4.6660 -8.4950 51.1810 C.2 1 ERM2001 0.0000
18 C8 -4.6940 -7.6800 50.1290 C.2 1 ERM2001 0.0000
19 C9 -3.6060 -6.6400 49.9040 C.ar 1 ERM2001 0.0000
20 C10 -2.9170 -5.8680 50.8490 C.ar 1 ERM2001 0.0000
21 C11 -1.9140 -4.9370 50.4820 C.ar 1 ERM2001 0.0000
22 C12 -1.5780 -4.7640 49.1000 C.ar 1 ERM2001 0.0000
23 C13 -2.2390 -5.5120 48.1820 C.ar 1 ERM2001 0.0000
24 C14 -3.2200 -6.4430 48.5530 C.ar 1 ERM2001 0.0000
25 C15 -7.7930 -9.0390 48.3390 C.3 1 ERM2001 0.0000
26 C16 -6.2760 -9.3230 52.9760 C.2 1 ERM2001 0.0000
27 C17 -6.9340 -10.5240 55.0940 C.3 1 ERM2001 0.0000
28 C18 -6.2810 -9.5360 56.0380 C.2 1 ERM2001 0.0000
29 C19 -7.0200 -7.5090 57.2150 C.3 1 ERM2001 0.0000
30 C20 -8.3040 -7.2250 58.0180 C.2 1 ERM2001 0.0000
31 C21 -10.7150 -7.7570 58.4480 C.3 1 ERM2001 0.0000
32 C22 -11.7180 -8.6460 57.7460 C.3 1 ERM2001 0.0000
33 C23 -11.0760 -8.9720 56.3740 C.3 1 ERM2001 0.0000
34 C24 -9.6100 -8.9820 56.8260 C.3 1 ERM2001 0.0000
35 C25 -8.5490 -8.8590 55.7390 C.3 1 ERM2001 0.0000
36 C26 -6.7140 -11.9680 55.5380 C.3 1 ERM2001 0.0000
37 C27 -6.5220 -6.3100 56.4350 C.3 1 ERM2001 0.0000
38 C28 -5.8360 -5.2460 57.2780 C.ar 1 ERM2001 0.0000
39 C29 -4.6740 -5.5380 58.0140 C.ar 1 ERM2001 0.0000
40 C30 -4.0450 -4.5480 58.7880 C.ar 1 ERM2001 0.0000
41 C31 -4.5640 -3.2420 58.8020 C.ar 1 ERM2001 0.0000
42 C32 -5.7080 -2.9330 58.0480 C.ar 1 ERM2001 0.0000
43 C33 -6.3370 -3.9320 57.2810 C.ar 1 ERM2001 0.0000
44 H -3.1010 -6.5540 46.3620 H 1 ERM2001 0.0000
45 H -2.1940 -5.6440 46.7870 H 1 ERM2001 0.0000
46 H -6.5430 -9.1060 49.1490 H 1 ERM2001 0.0000
47 H -4.8280 -8.1390 47.5840 H 1 ERM2001 0.0000
48 H -4.8280 -8.1390 47.5840 H 1 ERM2001 0.0000
49 H -6.4150 -10.4560 53.7150 H 1 ERM2001 0.0000
50 H -5.6150 -7.9270 48.9280 H 1 ERM2001 0.0000
51 H -6.9670 -9.3670 50.5700 H 1 ERM2001 0.0000
52 H -6.9670 -9.3670 50.5700 H 1 ERM2001 0.0000
53 H -8.8550 -7.8710 54.8030 H 1 ERM2001 0.0000
54 H -5.7770 -9.4670 51.5070 H 1 ERM2001 0.0000
55 H -4.6660 -8.4950 51.1810 H 1 ERM2001 0.0000
56 H -2.9170 -5.8680 50.8490 H 1 ERM2001 0.0000
57 H -1.9140 -4.9370 50.4820 H 1 ERM2001 0.0000
58 H -1.5780 -4.7640 49.1000 H 1 ERM2001 0.0000
59 H -7.7930 -9.0390 48.3390 H 1 ERM2001 0.0000
60 H -7.7930 -9.0390 48.3390 H 1 ERM2001 0.0000
61 H -7.7930 -9.0390 48.3390 H 1 ERM2001 0.0000
62 H -7.0200 -7.5090 57.2150 H 1 ERM2001 0.0000
63 H -10.7150 -7.7570 58.4480 H 1 ERM2001 0.0000
64 H -10.7150 -7.7570 58.4480 H 1 ERM2001 0.0000
65 H -11.7180 -8.6460 57.7460 H 1 ERM2001 0.0000
66 H -11.7180 -8.6460 57.7460 H 1 ERM2001 0.0000
67 H -11.0760 -8.9720 56.3740 H 1 ERM2001 0.0000
68 H -11.0760 -8.9720 56.3740 H 1 ERM2001 0.0000
69 H -9.6100 -8.9820 56.8260 H 1 ERM2001 0.0000
70 H -6.7140 -11.9680 55.5380 H 1 ERM2001 0.0000
71 H -6.7140 -11.9680 55.5380 H 1 ERM2001 0.0000
72 H -6.7140 -11.9680 55.5380 H 1 ERM2001 0.0000
73 H -6.5220 -6.3100 56.4350 H 1 ERM2001 0.0000
74 H -6.5220 -6.3100 56.4350 H 1 ERM2001 0.0000
75 H -4.6740 -5.5380 58.0140 H 1 ERM2001 0.0000
76 H -4.0450 -4.5480 58.7880 H 1 ERM2001 0.0000
77 H -4.5640 -3.2420 58.8020 H 1 ERM2001 0.0000
78 H -5.7080 -2.9330 58.0480 H 1 ERM2001 0.0000
79 H -6.3370 -3.9320 57.2810 H 1 ERM2001 0.0000
@<TRIPOS>BOND
1 1 2 1
2 1 4 2
3 2 23 1
4 3 26 2
5 4 7 1
6 4 24 1
7 5 10 1
8 5 13 1
9 5 25 1
10 6 27 1
11 6 35 1
12 7 10 1
13 8 26 am
14 8 27 1
15 9 28 2
16 10 18 1
17 11 28 am
18 11 29 1
19 11 35 1
20 12 30 2
21 13 16 1
22 14 30 am
23 14 31 1
24 14 34 1
25 15 35 1
26 16 17 1
27 16 26 1
28 17 18 2
29 18 19 1
30 19 20 ar
31 19 24 ar
32 20 21 ar
33 21 22 ar
34 22 23 ar
35 23 24 ar
36 27 28 1
37 27 36 1
38 29 30 1
39 29 37 1
40 31 32 1
41 32 33 1
42 33 34 1
43 34 35 1
44 37 38 1
45 38 39 ar
46 38 43 ar
47 39 40 ar
48 40 41 ar
49 41 42 ar
50 42 43 ar
51 1 44 1
52 2 45 1
53 5 46 1
54 7 47 1
55 7 48 1
56 8 49 1
57 10 50 1
58 13 51 1
59 13 52 1
60 15 53 1
61 16 54 1
62 17 55 1
63 20 56 1
64 21 57 1
65 22 58 1
66 25 59 1
67 25 60 1
68 25 61 1
69 29 62 1
70 31 63 1
71 31 64 1
72 32 65 1
73 32 66 1
74 33 67 1
75 33 68 1
76 34 69 1
77 36 70 1
78 36 71 1
79 36 72 1
80 37 73 1
81 37 74 1
82 39 75 1
83 40 76 1
84 41 77 1
85 42 78 1
86 43 79 1