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ergotamine.mol2
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ergotamine.mol2
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@<TRIPOS>MOLECULE
ZINC000052955754
79 86 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C1 -0.0178 1.4648 0.0101 C.3 1 ZINC000052955754 -0.0600
2 N2 0.0021 -0.0041 0.0020 N.4 1 ZINC000052955754 -0.3700
3 H3 -0.9479 -0.3441 0.0093 H 1 ZINC000052955754 0.4300
4 C4 0.6621 -0.4638 -1.2223 C.3 1 ZINC000052955754 0.0000
5 C5 0.5653 -1.9930 -1.2860 C.3 1 ZINC000052955754 -0.1000
6 H6 1.0807 -2.3583 -2.1743 H 1 ZINC000052955754 0.1600
7 C7 -0.8821 -2.4106 -1.3290 C.2 1 ZINC000052955754 0.5200
8 O8 -1.7565 -1.5703 -1.3107 O.2 1 ZINC000052955754 -0.5000
9 N9 -1.2048 -3.7178 -1.3878 N.am 1 ZINC000052955754 -0.7200
10 C10 -2.6118 -4.1238 -1.4296 C.3 1 ZINC000052955754 0.3000
11 C11 -3.3306 -3.6779 -0.1547 C.3 1 ZINC000052955754 -0.1500
12 O12 -2.7160 -5.5517 -1.5919 O.3 1 ZINC000052955754 -0.3300
13 C13 -2.7957 -5.7403 -3.0132 C.3 1 ZINC000052955754 0.4700
14 O14 -1.4834 -5.9409 -3.5423 O.3 1 ZINC000052955754 -0.5300
15 C15 -3.6466 -6.9493 -3.3464 C.3 1 ZINC000052955754 0.1500
16 H16 -4.3962 -7.1012 -2.5698 H 1 ZINC000052955754 0.1100
17 C17 -2.7701 -8.2140 -3.4873 C.3 1 ZINC000052955754 -0.1200
18 C18 -3.6447 -9.1363 -4.3705 C.3 1 ZINC000052955754 -0.1400
19 C19 -4.6232 -8.1885 -5.0916 C.3 1 ZINC000052955754 0.1000
20 N20 -4.3016 -6.8114 -4.6549 N.am 1 ZINC000052955754 -0.6100
21 C21 -4.5401 -5.6890 -5.3462 C.2 1 ZINC000052955754 0.5300
22 O22 -5.2208 -5.7406 -6.3487 O.2 1 ZINC000052955754 -0.5100
23 C23 -3.9793 -4.3649 -4.9012 C.3 1 ZINC000052955754 0.1700
24 H24 -4.7759 -3.6212 -4.8800 H 1 ZINC000052955754 0.1300
25 C25 -2.8897 -3.9180 -5.8779 C.3 1 ZINC000052955754 -0.0900
26 C26 -2.4143 -2.5379 -5.5030 C.ar 1 ZINC000052955754 -0.0700
27 C27 -3.0346 -1.4242 -6.0378 C.ar 1 ZINC000052955754 -0.1000
28 C28 -2.5985 -0.1583 -5.6938 C.ar 1 ZINC000052955754 -0.1000
29 C29 -1.5426 -0.0061 -4.8148 C.ar 1 ZINC000052955754 -0.1100
30 C30 -0.9230 -1.1198 -4.2793 C.ar 1 ZINC000052955754 -0.1200
31 C31 -1.3618 -2.3856 -4.6199 C.ar 1 ZINC000052955754 -0.1100
32 N32 -3.3689 -4.5175 -3.5780 N.am 1 ZINC000052955754 -0.6400
33 C33 -3.2919 -3.5383 -2.6486 C.2 1 ZINC000052955754 0.5000
34 O34 -3.7155 -2.4074 -2.7604 O.2 1 ZINC000052955754 -0.4300
35 C35 1.2217 -2.5520 -0.0498 C.2 1 ZINC000052955754 -0.1500
36 C36 1.2740 -1.8473 1.0664 C.2 1 ZINC000052955754 -0.0400
37 C37 1.9649 -2.4003 2.2473 C.ar 1 ZINC000052955754 -0.0400
38 C38 2.4708 -1.4159 3.1237 C.ar 1 ZINC000052955754 -0.1200
39 C39 2.3634 0.0267 2.9370 C.2 1 ZINC000052955754 -0.2000
40 C40 2.9674 0.5602 3.9931 C.2 1 ZINC000052955754 0.1000
41 N41 3.4485 -0.4378 4.8267 N.pl3 1 ZINC000052955754 -0.5900
42 C42 3.1579 -1.6664 4.3147 C.ar 1 ZINC000052955754 0.1100
43 C43 3.3659 -2.9996 4.6656 C.ar 1 ZINC000052955754 -0.0900
44 C44 2.8728 -3.9748 3.8062 C.ar 1 ZINC000052955754 -0.1000
45 C45 2.1877 -3.7040 2.6233 C.ar 1 ZINC000052955754 -0.1000
46 C46 1.6723 0.5741 1.7133 C.3 1 ZINC000052955754 -0.0400
47 C47 0.6788 -0.4723 1.1969 C.3 1 ZINC000052955754 0.0600
48 H48 -0.0912 -0.5611 1.9632 H 1 ZINC000052955754 0.1400
49 H49 1.0047 1.8421 0.0024 H 1 ZINC000052955754 0.1300
50 H50 -0.5450 1.8259 -0.8730 H 1 ZINC000052955754 0.1300
51 H51 -0.5280 1.8163 0.9069 H 1 ZINC000052955754 0.1300
52 H52 0.1665 -0.0292 -2.0904 H 1 ZINC000052955754 0.1500
53 H53 1.7100 -0.1638 -1.2078 H 1 ZINC000052955754 0.1400
54 H54 -0.5055 -4.3898 -1.4025 H 1 ZINC000052955754 0.4100
55 H55 -3.2864 -2.5918 -0.0735 H 1 ZINC000052955754 0.1000
56 H56 -4.3721 -3.9972 -0.1941 H 1 ZINC000052955754 0.0900
57 H57 -2.8455 -4.1270 0.7120 H 1 ZINC000052955754 0.0800
58 H58 -0.8762 -5.2067 -3.3769 H 1 ZINC000052955754 0.3700
59 H59 -1.8299 -7.9792 -3.9862 H 1 ZINC000052955754 0.1000
60 H60 -2.5892 -8.6694 -2.5136 H 1 ZINC000052955754 0.0900
61 H61 -3.0256 -9.6646 -5.0956 H 1 ZINC000052955754 0.0900
62 H62 -4.1925 -9.8460 -3.7506 H 1 ZINC000052955754 0.0900
63 H63 -4.5026 -8.2798 -6.1710 H 1 ZINC000052955754 0.0900
64 H64 -5.6487 -8.4274 -4.8098 H 1 ZINC000052955754 0.0800
65 H65 -2.0530 -4.6151 -5.8328 H 1 ZINC000052955754 0.0900
66 H66 -3.2939 -3.9005 -6.8900 H 1 ZINC000052955754 0.1000
67 H67 -3.8595 -1.5432 -6.7245 H 1 ZINC000052955754 0.1300
68 H68 -3.0826 0.7117 -6.1122 H 1 ZINC000052955754 0.1300
69 H69 -1.2015 0.9829 -4.5467 H 1 ZINC000052955754 0.1200
70 H70 -0.0978 -1.0008 -3.5928 H 1 ZINC000052955754 0.1000
71 H71 -0.8777 -3.2557 -4.2016 H 1 ZINC000052955754 0.1000
72 H72 1.6543 -3.5411 -0.0766 H 1 ZINC000052955754 0.1500
73 H73 3.0695 1.6197 4.1760 H 1 ZINC000052955754 0.1800
74 H74 3.9248 -0.2830 5.6574 H 1 ZINC000052955754 0.4200
75 H75 3.8909 -3.2650 5.5713 H 1 ZINC000052955754 0.1400
76 H76 3.0314 -5.0094 4.0724 H 1 ZINC000052955754 0.1300
77 H77 1.8327 -4.5150 2.0046 H 1 ZINC000052955754 0.1300
78 H78 1.1391 1.4885 1.9733 H 1 ZINC000052955754 0.1000
79 H79 2.4114 0.7869 0.9409 H 1 ZINC000052955754 0.0900
@<TRIPOS>BOND
1 1 2 1
2 1 49 1
3 1 50 1
4 1 51 1
5 2 3 1
6 2 47 1
7 2 4 1
8 4 5 1
9 4 52 1
10 4 53 1
11 5 6 1
12 5 7 1
13 5 35 1
14 7 8 2
15 7 9 am
16 9 10 1
17 9 54 1
18 10 33 1
19 10 11 1
20 10 12 1
21 11 55 1
22 11 56 1
23 11 57 1
24 12 13 1
25 13 32 1
26 13 14 1
27 13 15 1
28 14 58 1
29 15 16 1
30 15 20 1
31 15 17 1
32 17 18 1
33 17 59 1
34 17 60 1
35 18 19 1
36 18 61 1
37 18 62 1
38 19 20 1
39 19 63 1
40 19 64 1
41 20 21 am
42 21 22 2
43 21 23 1
44 23 24 1
45 23 25 1
46 23 32 1
47 25 26 1
48 25 65 1
49 25 66 1
50 26 31 ar
51 26 27 ar
52 27 28 ar
53 27 67 1
54 28 29 ar
55 28 68 1
56 29 30 ar
57 29 69 1
58 30 31 ar
59 30 70 1
60 31 71 1
61 32 33 am
62 33 34 2
63 35 36 2
64 35 72 1
65 36 47 1
66 36 37 1
67 37 45 ar
68 37 38 ar
69 38 42 ar
70 38 39 1
71 39 40 2
72 39 46 1
73 40 41 1
74 40 73 1
75 41 42 1
76 41 74 1
77 42 43 ar
78 43 44 ar
79 43 75 1
80 44 45 ar
81 44 76 1
82 45 77 1
83 46 47 1
84 46 78 1
85 46 79 1
86 47 48 1
@<TRIPOS>SUBSTRUCTURE
1 ZINC000052955754 1 RESIDUE 1 A ZIN 1