Ticket #133: carpaine.mol2

File carpaine.mol2, 8.5 KB (added by Tom Goddard, 10 years ago)
Line 
1@<TRIPOS>MOLECULE
2*****
3 84 86 0 0 0
4SMALL
5GASTEIGER
6****
7CORINA 3.48 0000 08.02.2010
8@<TRIPOS>ATOM
9 1 C -2.2384 0.0263 0.7786 C.3 1 LIG1 -0.0462
10 2 C -3.7524 0.0485 1.0144 C.3 1 LIG1 0.0422
11 3 C -4.4533 0.8414 -0.0766 C.3 1 LIG1 0.1181
12 4 C -4.7984 0.0280 -1.3179 C.3 1 LIG1 -0.0128
13 5 C -4.2599 -1.3992 -1.2175 C.3 1 LIG1 -0.0341
14 6 C -4.7648 -2.0205 0.0801 C.3 1 LIG1 0.0081
15 7 N -4.2679 -1.2826 1.2225 N.3 1 LIG1 -0.3074
16 8 C -4.3971 -3.4976 0.1813 C.3 1 LIG1 -0.0375
17 9 C -3.2123 -3.8658 -0.7018 C.3 1 LIG1 -0.0516
18 10 C -2.0595 -4.3772 0.1691 C.3 1 LIG1 -0.0530
19 11 C -0.7450 -4.2337 -0.6012 C.3 1 LIG1 -0.0530
20 12 C 0.3939 -4.8544 0.2101 C.3 1 LIG1 -0.0526
21 13 C 1.7167 -4.6471 -0.5302 C.3 1 LIG1 -0.0430
22 14 C 2.8134 -4.2797 0.4705 C.3 1 LIG1 0.0449
23 15 C 3.6104 -3.1148 -0.0619 C.2 1 LIG1 0.3074
24 16 O 4.4539 -3.3011 -0.9061 O.2 1 LIG1 -0.2508
25 17 O 3.3782 -1.8804 0.4069 O.3 1 LIG1 -0.4598
26 18 C 4.1716 -0.7894 -0.1273 C.3 1 LIG1 0.1181
27 19 C 3.2932 0.0881 -1.0204 C.3 1 LIG1 -0.0128
28 20 C 4.1130 1.2701 -1.5402 C.3 1 LIG1 -0.0341
29 21 C 4.6750 2.0594 -0.3555 C.3 1 LIG1 0.0081
30 22 C 4.1423 3.4946 -0.4065 C.3 1 LIG1 -0.0375
31 23 C 2.6839 3.5152 0.0552 C.3 1 LIG1 -0.0516
32 24 C 1.9274 4.6167 -0.6907 C.3 1 LIG1 -0.0530
33 25 C 0.7945 5.1449 0.1912 C.3 1 LIG1 -0.0530
34 26 C -0.5290 5.0701 -0.5716 C.3 1 LIG1 -0.0526
35 27 C -1.3770 3.9243 -0.0151 C.3 1 LIG1 -0.0430
36 28 C -2.8592 4.2849 -0.1309 C.3 1 LIG1 0.0449
37 29 C -3.6999 3.0897 0.2395 C.2 1 LIG1 0.3074
38 30 O -4.4529 3.1558 1.1815 O.2 1 LIG1 -0.2508
39 31 O -3.6071 1.9597 -0.4754 O.3 1 LIG1 -0.4598
40 32 N 4.2827 1.4289 0.8958 N.3 1 LIG1 -0.3074
41 33 C 4.7219 0.0475 1.0311 C.3 1 LIG1 0.0422
42 34 C 4.2212 -0.5324 2.3572 C.3 1 LIG1 -0.0462
43 35 H -1.8550 1.0467 0.7825 H 1 LIG1 0.0246
44 36 H -1.7556 -0.5463 1.5705 H 1 LIG1 0.0246
45 37 H -2.0275 -0.4373 -0.1852 H 1 LIG1 0.0246
46 38 H -3.9052 0.6128 1.9646 H 1 LIG1 0.0494
47 39 H -5.3855 1.2576 0.3335 H 1 LIG1 0.0749
48 40 H -4.3729 0.5112 -2.2035 H 1 LIG1 0.0302
49 41 H -5.8863 -0.0088 -1.4392 H 1 LIG1 0.0302
50 42 H -3.1744 -1.3760 -1.2407 H 1 LIG1 0.0281
51 43 H -4.6243 -1.9828 -2.0666 H 1 LIG1 0.0281
52 44 H -5.8688 -1.9519 0.0736 H 1 LIG1 0.0460
53 45 H -4.6579 -1.4942 2.1015 H 1 LIG1 0.1226
54 46 H -5.2633 -4.1026 -0.1084 H 1 LIG1 0.0280
55 47 H -4.1567 -3.7350 1.2239 H 1 LIG1 0.0280
56 48 H -2.8670 -3.0241 -1.2890 H 1 LIG1 0.0266
57 49 H -3.5127 -4.6672 -1.3869 H 1 LIG1 0.0266
58 50 H -2.2278 -5.4260 0.4107 H 1 LIG1 0.0265
59 51 H -2.0104 -3.7919 1.0859 H 1 LIG1 0.0265
60 52 H -0.8283 -4.7450 -1.5605 H 1 LIG1 0.0265
61 53 H -0.5367 -3.1772 -0.7698 H 1 LIG1 0.0265
62 54 H 0.4429 -4.3784 1.1891 H 1 LIG1 0.0265
63 55 H 0.2110 -5.9221 0.3342 H 1 LIG1 0.0265
64 56 H 1.6044 -3.8424 -1.2573 H 1 LIG1 0.0270
65 57 H 1.9913 -5.5666 -1.0476 H 1 LIG1 0.0270
66 58 H 3.4745 -5.1339 0.6161 H 1 LIG1 0.0377
67 59 H 2.3628 -4.0029 1.4233 H 1 LIG1 0.0377
68 60 H 5.0015 -1.1859 -0.7111 H 1 LIG1 0.0749
69 61 H 2.4422 0.4561 -0.4479 H 1 LIG1 0.0302
70 62 H 2.9322 -0.5014 -1.8646 H 1 LIG1 0.0302
71 63 H 3.4761 1.9197 -2.1403 H 1 LIG1 0.0281
72 64 H 4.9359 0.9014 -2.1529 H 1 LIG1 0.0281
73 65 H 5.7659 2.0854 -0.4320 H 1 LIG1 0.0460
74 66 H 4.2073 3.8701 -1.4275 H 1 LIG1 0.0280
75 67 H 4.7407 4.1262 0.2509 H 1 LIG1 0.0280
76 68 H 2.6459 3.7105 1.1269 H 1 LIG1 0.0266
77 69 H 2.2202 2.5518 -0.1546 H 1 LIG1 0.0266
78 70 H 1.5148 4.2104 -1.6137 H 1 LIG1 0.0265
79 71 H 2.6134 5.4306 -0.9273 H 1 LIG1 0.0265
80 72 H 0.9994 6.1817 0.4611 H 1 LIG1 0.0265
81 73 H 0.7280 4.5429 1.0973 H 1 LIG1 0.0265
82 74 H -0.3325 4.8962 -1.6294 H 1 LIG1 0.0265
83 75 H -1.0687 6.0104 -0.4544 H 1 LIG1 0.0265
84 76 H -1.1248 3.7588 1.0323 H 1 LIG1 0.0270
85 77 H -1.1778 3.0164 -0.5847 H 1 LIG1 0.0270
86 78 H -3.0819 4.5792 -1.1564 H 1 LIG1 0.0377
87 79 H -3.0863 5.1106 0.5429 H 1 LIG1 0.0377
88 80 H 4.1895 1.9765 1.6952 H 1 LIG1 0.1226
89 81 H 5.8143 0.0008 1.0139 H 1 LIG1 0.0494
90 82 H 4.5642 -1.5623 2.4559 H 1 LIG1 0.0246
91 83 H 4.6114 0.0613 3.1838 H 1 LIG1 0.0246
92 84 H 3.1316 -0.5091 2.3756 H 1 LIG1 0.0246
93@<TRIPOS>BOND
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179 86 34 84 1
180@<TRIPOS>SUBSTRUCTURE