4539 lines
211 KiB
C
4539 lines
211 KiB
C
"HEADER Adenine: Vitamin B4; Purine base nucleotide\n"
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"COMPND jb09aden\n"
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"AUTHOR Created by Dave Woodcock at Okanagan University College\n"
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"AUTHOR email:woodcock@okanagan.bc.ca\n"
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"AUTHOR Date revised: Mon Sep 18 15:35:27 2000 GENERATED BY BABEL 1.6 \n"
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"HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 \n"
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"HETATM 2 C 1 1.394 0.000 0.000 1.00 0.00 \n"
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"HETATM 3 C 1 2.084 1.211 0.000 1.00 0.00 \n"
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"HETATM 4 N 1 1.337 2.342 -0.002 1.00 0.00 \n"
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"HETATM 5 C 1 -0.017 2.313 -0.003 1.00 0.00 \n"
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"HETATM 6 N 1 -0.710 1.149 -0.001 1.00 0.00 \n"
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"HETATM 7 N 1 -0.391 -1.291 0.006 1.00 0.00 \n"
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"HETATM 8 C 1 0.731 -2.049 0.010 1.00 0.00 \n"
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"HETATM 9 N 1 1.843 -1.276 0.007 1.00 0.00 \n"
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"HETATM 10 N 1 3.485 1.257 0.004 1.00 0.00 \n"
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"HETATM 11 H 1 -0.567 3.254 -0.004 1.00 0.00 \n"
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"HETATM 12 H 1 -1.347 -1.630 0.010 1.00 0.00 \n"
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"HETATM 13 H 1 0.738 -3.139 0.017 1.00 0.00 \n"
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"HETATM 14 H 1 3.799 2.220 -0.037 1.00 0.00 \n"
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"HETATM 15 H 1 3.839 0.818 0.847 1.00 0.00 \n"
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"CONECT 1 2 2 6 7\n"
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"CONECT 2 1 1 3 9\n"
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"CONECT 3 2 4 4 10\n"
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"CONECT 4 3 3 5\n"
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"CONECT 5 4 6 6 11\n"
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"CONECT 6 1 5 5\n"
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"CONECT 7 1 8 12\n"
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"CONECT 8 7 9 9 13\n"
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"CONECT 9 2 8 8\n"
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"CONECT 10 3 14 15\n"
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"CONECT 11 5\n"
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"CONECT 12 7\n"
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"CONECT 13 8\n"
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"CONECT 14 10\n"
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"CONECT 15 10\n"
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"MASTER 0 0 0 0 0 0 0 0 15 0 15 0\n"
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"END\n"
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,
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"HEADER Adrenochrome: a nerve cell transmission inhibitor, and hallucinogen\n"
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"COMPND adrenochrome\n"
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"AUTHOR Created by Dave Woodcock at Okanagan University College\n"
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"AUTHOR email:woodcock@okanagan.bc.ca\n"
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"AUTHOR Date revised: Tue Aug 29 08:56:34 2000 GENERATED BY BABEL 1.6 \n"
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"HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 \n"
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"HETATM 2 C 1 1.400 0.000 0.000 1.00 0.00 \n"
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"HETATM 3 C 1 2.056 1.235 0.000 1.00 0.00 \n"
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"HETATM 4 C 1 1.351 2.436 -0.011 1.00 0.00 \n"
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"HETATM 5 C 1 -0.047 2.437 -0.027 1.00 0.00 \n"
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"HETATM 6 C 1 -0.714 1.206 -0.013 1.00 0.00 \n"
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"HETATM 7 O 1 -0.597 -1.046 -0.002 1.00 0.00 \n"
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"HETATM 8 O 1 -1.918 1.181 -0.023 1.00 0.00 \n"
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"HETATM 9 N 1 2.243 3.571 -0.065 1.00 0.00 \n"
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"HETATM 10 C 1 1.825 4.648 0.846 1.00 0.00 \n"
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"HETATM 11 C 1 3.553 3.011 0.321 1.00 0.00 \n"
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"HETATM 12 C 1 3.538 1.506 -0.050 1.00 0.00 \n"
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"HETATM 13 H 1 4.088 0.906 0.675 1.00 0.00 \n"
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"HETATM 14 O 1 4.023 1.295 -1.381 1.00 0.00 \n"
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"HETATM 15 H 1 1.962 -0.934 -0.006 1.00 0.00 \n"
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"HETATM 16 H 1 -0.608 3.370 -0.059 1.00 0.00 \n"
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"HETATM 17 H 1 1.674 4.250 1.849 1.00 0.00 \n"
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"HETATM 18 H 1 0.895 5.089 0.489 1.00 0.00 \n"
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"HETATM 19 H 1 2.596 5.418 0.873 1.00 0.00 \n"
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"HETATM 20 H 1 3.683 3.101 1.400 1.00 0.00 \n"
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"HETATM 21 H 1 4.364 3.531 -0.190 1.00 0.00 \n"
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"HETATM 22 H 1 4.963 1.501 -1.423 1.00 0.00 \n"
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"CONECT 1 2 6 7\n"
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"CONECT 1 7\n"
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"CONECT 2 1 3 15\n"
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"CONECT 2 3\n"
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"CONECT 3 2 4 12\n"
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"CONECT 4 3 5 9\n"
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"CONECT 4 5\n"
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"CONECT 5 4 6 16\n"
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"CONECT 6 1 5 8\n"
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"CONECT 6 8\n"
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"CONECT 7 1\n"
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"CONECT 8 6\n"
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"CONECT 9 4 10 11\n"
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"CONECT 10 9 17 18 19\n"
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"CONECT 11 9 12 20 21\n"
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"CONECT 12 3 11 13 14\n"
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"CONECT 13 12\n"
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"CONECT 14 12 22\n"
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"CONECT 15 2\n"
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"CONECT 16 5\n"
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"CONECT 17 10\n"
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"CONECT 18 10\n"
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"CONECT 19 10\n"
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"CONECT 20 11\n"
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"CONECT 21 11\n"
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"CONECT 22 14\n"
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"MASTER 0 0 0 0 0 0 0 0 22 0 22 0\n"
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"END\n"
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,
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"HEADER Buckminsterfullerine: Bucky Ball\n"
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"COMPND bucky\n"
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"AUTHOR\n"
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"GENERATED BY SYMAPPS 1.0\n"
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"ATOM 1 C 0.994 0.523 -3.137\n"
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"ATOM 2 C 0.418 -0.689 -3.232\n"
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"ATOM 3 C 1.239 -1.587 -2.654\n"
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"ATOM 4 C 2.172 0.376 -2.500\n"
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"ATOM 5 C 2.323 -0.928 -2.202\n"
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"ATOM 6 C 1.297 -2.968 -0.779\n"
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"ATOM 7 C 0.727 -2.610 -1.946\n"
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"ATOM 8 C -0.608 -2.733 -1.813\n"
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"ATOM 9 C -0.863 -3.172 -0.565\n"
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"ATOM 10 C 0.315 -3.321 0.074\n"
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"ATOM 11 C -1.429 -1.836 -2.393\n"
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"ATOM 12 C -0.916 -0.814 -3.106\n"
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"ATOM 13 C -1.675 0.277 -2.878\n"
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"ATOM 14 C -2.657 -0.070 -2.024\n"
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"ATOM 15 C -2.506 -1.376 -1.724\n"
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"ATOM 16 C -1.096 1.488 -2.779\n"
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"ATOM 17 C 0.239 1.614 -2.915\n"
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"ATOM 18 C 0.658 2.557 -2.049\n"
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"ATOM 19 C -0.417 3.018 -1.381\n"
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"ATOM 20 C -1.503 2.359 -1.834\n"
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"ATOM 21 C 1.833 2.405 -1.409\n"
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"ATOM 22 C 2.596 1.319 -1.640\n"
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"ATOM 23 C 3.167 0.957 -0.474\n"
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"ATOM 24 C 2.760 1.823 0.475\n"
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"ATOM 25 C 1.935 2.717 -0.104\n"
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"ATOM 26 C 3.314 -0.348 -0.175\n"
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"ATOM 27 C 2.899 -1.293 -1.041\n"
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"ATOM 28 C 2.384 -2.314 -0.328\n"
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"ATOM 29 C 2.486 -2.003 0.979\n"
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"ATOM 30 C 3.063 -0.788 1.074\n"
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"ATOM 31 C -2.321 0.938 2.198\n"
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"ATOM 32 C -1.237 1.597 2.651\n"
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"ATOM 33 C -0.417 0.699 3.231\n"
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"ATOM 34 C -2.170 -0.366 2.497\n"
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"ATOM 35 C -0.993 -0.514 3.135\n"
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"ATOM 36 C 1.671 -0.268 2.871\n"
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"ATOM 37 C 0.916 0.824 3.104\n"
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"ATOM 38 C 1.430 1.846 2.390\n"
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"ATOM 39 C 2.506 1.386 1.722\n"
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"ATOM 40 C 2.653 0.079 2.018\n"
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"ATOM 41 C 0.609 2.745 1.813\n"
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"ATOM 42 C -0.727 2.622 1.945\n"
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"ATOM 43 C -1.298 2.984 0.779\n"
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"ATOM 44 C -0.315 3.332 -0.075\n"
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"ATOM 45 C 0.863 3.183 0.564\n"
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"ATOM 46 C -2.378 2.321 0.325\n"
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"ATOM 47 C -2.896 1.302 1.038\n"
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"ATOM 48 C -3.315 0.358 0.172\n"
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"ATOM 49 C -3.062 0.797 -1.076\n"
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"ATOM 50 C -2.485 2.012 -0.982\n"
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"ATOM 51 C -3.159 -0.945 0.470\n"
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"ATOM 52 C -2.593 -1.310 1.637\n"
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"ATOM 53 C -1.837 -2.402 1.409\n"
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"ATOM 54 C -1.939 -2.714 0.103\n"
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"ATOM 55 C -2.759 -1.815 -0.477\n"
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"ATOM 56 C -0.658 -2.546 2.045\n"
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"ATOM 57 C -0.238 -1.605 2.914\n"
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"ATOM 58 C 1.097 -1.482 2.780\n"
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"ATOM 59 C 1.503 -2.349 1.832\n"
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"ATOM 60 C 0.418 -3.010 1.379\n"
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"CONECT 21 25\n"
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"CONECT 26 27\n"
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"CONECT 2 3\n"
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"CONECT 1 4\n"
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"CONECT 7 8\n"
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"CONECT 8 9\n"
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"CONECT 9 10\n"
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"CONECT 27 28\n"
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"CONECT 28 29\n"
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"CONECT 29 30\n"
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"CONECT 26 30\n"
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"CONECT 6 10\n"
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"CONECT 11 12\n"
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"CONECT 3 7\n"
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"CONECT 8 11\n"
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"CONECT 3 5\n"
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"CONECT 1 17\n"
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"CONECT 5 27\n"
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"CONECT 12 13\n"
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"CONECT 13 14\n"
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"CONECT 14 15\n"
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"CONECT 11 15\n"
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"CONECT 16 17\n"
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"CONECT 6 28\n"
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"CONECT 4 5\n"
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"CONECT 18 21\n"
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"CONECT 1 2\n"
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"CONECT 4 22\n"
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"CONECT 17 18\n"
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"CONECT 18 19\n"
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"CONECT 19 20\n"
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"CONECT 16 20\n"
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"CONECT 21 22\n"
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"CONECT 23 26\n"
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"CONECT 6 7\n"
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"CONECT 2 12\n"
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"CONECT 13 16\n"
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"CONECT 22 23\n"
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"CONECT 23 24\n"
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"CONECT 24 25\n"
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"CONECT 36 40\n"
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"CONECT 41 42\n"
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"CONECT 33 37\n"
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"CONECT 38 41\n"
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"CONECT 33 35\n"
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"CONECT 31 47\n"
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"CONECT 35 57\n"
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"CONECT 42 43\n"
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"CONECT 43 44\n"
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"CONECT 44 45\n"
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"CONECT 41 45\n"
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"CONECT 46 47\n"
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"CONECT 36 58\n"
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"CONECT 34 35\n"
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"CONECT 48 51\n"
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"CONECT 31 32\n"
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"CONECT 34 52\n"
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"CONECT 47 48\n"
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"CONECT 48 49\n"
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"CONECT 49 50\n"
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"CONECT 46 50\n"
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"CONECT 51 52\n"
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"CONECT 53 56\n"
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"CONECT 36 37\n"
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"CONECT 32 42\n"
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"CONECT 43 46\n"
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"CONECT 52 53\n"
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"CONECT 53 54\n"
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"CONECT 54 55\n"
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"CONECT 51 55\n"
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"CONECT 56 57\n"
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"CONECT 32 33\n"
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"CONECT 31 34\n"
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"CONECT 37 38\n"
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"CONECT 38 39\n"
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"CONECT 39 40\n"
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"CONECT 57 58\n"
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"CONECT 58 59\n"
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"CONECT 59 60\n"
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"CONECT 56 60\n"
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"CONECT 10 60\n"
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"CONECT 29 59\n"
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"CONECT 30 40\n"
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"CONECT 24 39\n"
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"CONECT 9 54\n"
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"CONECT 15 55\n"
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"CONECT 14 49\n"
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"CONECT 20 50\n"
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"CONECT 19 44\n"
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"CONECT 25 45\n"
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"MASTER 0 0 0 0 0 0 0 0 60 0 0 0\n"
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"END\n"
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,
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"HEADER Caffeine: Trimethylxanthine; a cardiac stimulant and diuretic\n"
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"AUTHOR Created by Dave Woodcock at Okanagan University College\n"
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"AUTHOR email:woodcock@okanagan.bc.ca\n"
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"AUTHOR Date revised: Fri Sep 29 14:53:27 2000 GENERATED BY BABEL 1.6 \n"
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"HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 \n"
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"HETATM 2 C 1 1.392 0.000 0.000 1.00 0.00 \n"
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"HETATM 3 N 1 2.076 1.164 0.000 1.00 0.00 \n"
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"HETATM 4 C 1 1.373 2.321 -0.003 1.00 0.00 \n"
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"HETATM 5 O 1 1.978 3.365 -0.017 1.00 0.00 \n"
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"HETATM 6 N 1 0.017 2.344 0.003 1.00 0.00 \n"
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"HETATM 7 C 1 -0.710 1.202 0.002 1.00 0.00 \n"
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"HETATM 8 O 1 -1.915 1.218 -0.006 1.00 0.00 \n"
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"HETATM 9 N 1 -0.404 -1.287 -0.019 1.00 0.00 \n"
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"HETATM 10 N 1 1.830 -1.279 -0.020 1.00 0.00 \n"
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"HETATM 11 C 1 0.715 -2.048 -0.031 1.00 0.00 \n"
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"HETATM 12 C 1 -1.795 -1.761 -0.044 1.00 0.00 \n"
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"HETATM 13 C 1 3.546 1.178 -0.016 1.00 0.00 \n"
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"HETATM 14 C 1 -0.690 3.634 -0.013 1.00 0.00 \n"
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"HETATM 15 H 1 0.720 -3.138 -0.055 1.00 0.00 \n"
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"HETATM 16 H 1 -1.813 -2.850 -0.090 1.00 0.00 \n"
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"HETATM 17 H 1 -2.307 -1.428 0.860 1.00 0.00 \n"
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"HETATM 18 H 1 -2.302 -1.352 -0.918 1.00 0.00 \n"
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"HETATM 19 H 1 3.894 1.455 -1.011 1.00 0.00 \n"
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"HETATM 20 H 1 3.929 0.190 0.239 1.00 0.00 \n"
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"HETATM 21 H 1 3.911 1.904 0.710 1.00 0.00 \n"
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"HETATM 22 H 1 -1.557 3.583 0.645 1.00 0.00 \n"
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"HETATM 23 H 1 -0.027 4.428 0.329 1.00 0.00 \n"
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"HETATM 24 H 1 -1.020 3.851 -1.029 1.00 0.00 \n"
|
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"CONECT 1 2 2 7 9\n"
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"CONECT 2 1 1 3 10\n"
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"CONECT 3 2 4 13\n"
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"CONECT 4 3 5 5 6\n"
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"CONECT 5 4 4\n"
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"CONECT 6 4 7 14\n"
|
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"CONECT 7 1 6 8 8\n"
|
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"CONECT 8 7 7\n"
|
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"CONECT 9 1 11 12\n"
|
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"CONECT 10 2 11 11\n"
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"CONECT 11 9 10 10 15\n"
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"CONECT 12 9 16 17 18\n"
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"CONECT 13 3 19 20 21\n"
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"CONECT 14 6 22 23 24\n"
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"CONECT 15 11\n"
|
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"CONECT 16 12\n"
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"CONECT 17 12\n"
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"CONECT 18 12\n"
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"CONECT 19 13\n"
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"CONECT 20 13\n"
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"CONECT 21 13\n"
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"CONECT 22 14\n"
|
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"CONECT 23 14\n"
|
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"CONECT 24 14\n"
|
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"MASTER 0 0 0 0 0 0 0 0 24 0 24 0\n"
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"END\n"
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,
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"HEADER Chlordecone: Kepone, an insecticide and fungicide\n"
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"COMPND al1113\n"
|
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"AUTHOR Created by Dave Woodcock at Okanagan University College\n"
|
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"AUTHOR email:woodcock@okanagan.bc.ca\n"
|
|
"AUTHOR Date revised: Tue Aug 29 17:54:52 2000 GENERATED BY BABEL 1.6 \n"
|
|
"HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 2 O 1 1.206 0.000 0.000 1.00 0.00 \n"
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"HETATM 3 C 1 -0.741 1.303 0.000 1.00 0.00 \n"
|
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"HETATM 4 C 1 -0.875 1.738 -1.482 1.00 0.00 \n"
|
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"HETATM 5 C 1 -0.879 0.377 -2.249 1.00 0.00 \n"
|
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"HETATM 6 C 1 -0.745 -0.666 -1.117 1.00 0.00 \n"
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"HETATM 7 C 1 -2.247 0.958 -0.112 1.00 0.00 \n"
|
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"HETATM 8 C 1 -2.380 1.999 -1.247 1.00 0.00 \n"
|
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"HETATM 9 C 1 -2.237 -0.385 -0.887 1.00 0.00 \n"
|
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"HETATM 10 C 1 -2.379 0.045 -2.350 1.00 0.00 \n"
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"HETATM 11 C 1 -3.162 1.358 -2.394 1.00 0.00 \n"
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"HETATM 12 Cl 1 0.142 3.061 -2.080 1.00 0.00 \n"
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"HETATM 13 Cl 1 -0.299 2.574 1.159 1.00 0.00 \n"
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"HETATM 14 Cl 1 -2.803 3.653 -0.734 1.00 0.00 \n"
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"HETATM 15 Cl 1 -3.272 1.132 1.330 1.00 0.00 \n"
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"HETATM 16 Cl 1 -3.275 -1.723 -0.285 1.00 0.00 \n"
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"HETATM 17 Cl 1 -4.883 1.128 -1.986 1.00 0.00 \n"
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"HETATM 18 Cl 1 -2.936 2.229 -3.931 1.00 0.00 \n"
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"HETATM 19 Cl 1 -2.805 -1.246 -3.509 1.00 0.00 \n"
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"HETATM 20 Cl 1 0.141 0.211 -3.696 1.00 0.00 \n"
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"HETATM 21 Cl 1 -0.301 -2.317 -1.612 1.00 0.00 \n"
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"CONECT 1 2 2 3 6\n"
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"CONECT 2 1 1\n"
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"CONECT 3 1 4 7 13\n"
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"CONECT 4 3 5 8 12\n"
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"CONECT 5 4 6 10 20\n"
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"CONECT 6 1 5 9 21\n"
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"CONECT 7 3 8 9 15\n"
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"CONECT 8 4 7 11 14\n"
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"CONECT 9 6 7 10 16\n"
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"CONECT 10 5 9 11 19\n"
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"CONECT 11 8 10 17 18\n"
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"CONECT 12 4\n"
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"CONECT 13 3\n"
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"CONECT 14 8\n"
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"CONECT 15 7\n"
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"CONECT 16 9\n"
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"CONECT 17 11\n"
|
|
"CONECT 18 11\n"
|
|
"CONECT 19 10\n"
|
|
"CONECT 20 5\n"
|
|
"CONECT 21 6\n"
|
|
"MASTER 0 0 0 0 0 0 0 0 21 0 21 0\n"
|
|
"END\n"
|
|
,
|
|
"HEADER Cocaine: Carboxylicacid methyl ester, an anesthetic\n"
|
|
"COMPND al3078\n"
|
|
"AUTHOR Created by Dave Woodcock at Okanagan University College\n"
|
|
"AUTHOR email:woodcock@okanagan.bc.ca\n"
|
|
"AUTHOR Date revised: Wed Aug 30 12:33:12 2000 GENERATED BY BABEL 1.6 \n"
|
|
"HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 2 C 1 1.399 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 3 C 1 2.099 1.211 0.000 1.00 0.00 \n"
|
|
"HETATM 4 C 1 1.400 2.423 -0.002 1.00 0.00 \n"
|
|
"HETATM 5 C 1 0.001 2.423 -0.007 1.00 0.00 \n"
|
|
"HETATM 6 C 1 -0.700 1.213 -0.005 1.00 0.00 \n"
|
|
"HETATM 7 C 1 -2.156 1.218 -0.022 1.00 0.00 \n"
|
|
"HETATM 8 O 1 -2.759 0.175 -0.044 1.00 0.00 \n"
|
|
"HETATM 9 O 1 -2.806 2.379 -0.075 1.00 0.00 \n"
|
|
"HETATM 10 C 1 -4.168 2.239 0.272 1.00 0.00 \n"
|
|
"HETATM 11 C 1 -4.872 3.590 0.031 1.00 0.00 \n"
|
|
"HETATM 12 C 1 -4.061 4.678 0.674 1.00 0.00 \n"
|
|
"HETATM 13 O 1 -4.560 5.346 1.542 1.00 0.00 \n"
|
|
"HETATM 14 O 1 -2.741 4.690 0.497 1.00 0.00 \n"
|
|
"HETATM 15 C 1 -2.091 5.352 1.560 1.00 0.00 \n"
|
|
"HETATM 16 C 1 -6.281 3.587 0.659 1.00 0.00 \n"
|
|
"HETATM 17 N 1 -6.101 3.424 2.109 1.00 0.00 \n"
|
|
"HETATM 18 C 1 -7.084 2.348 0.212 1.00 0.00 \n"
|
|
"HETATM 19 C 1 -6.737 1.277 1.267 1.00 0.00 \n"
|
|
"HETATM 20 C 1 -5.765 1.998 2.226 1.00 0.00 \n"
|
|
"HETATM 21 C 1 -4.304 1.831 1.755 1.00 0.00 \n"
|
|
"HETATM 22 C 1 -7.322 3.768 2.857 1.00 0.00 \n"
|
|
"HETATM 23 H 1 -0.544 -0.944 -0.002 1.00 0.00 \n"
|
|
"HETATM 24 H 1 1.944 -0.944 0.000 1.00 0.00 \n"
|
|
"HETATM 25 H 1 3.189 1.211 0.001 1.00 0.00 \n"
|
|
"HETATM 26 H 1 1.945 3.367 -0.004 1.00 0.00 \n"
|
|
"HETATM 27 H 1 -0.544 3.368 -0.019 1.00 0.00 \n"
|
|
"HETATM 28 H 1 -4.624 1.481 -0.363 1.00 0.00 \n"
|
|
"HETATM 29 H 1 -4.942 3.777 -1.041 1.00 0.00 \n"
|
|
"HETATM 30 H 1 -2.425 6.389 1.609 1.00 0.00 \n"
|
|
"HETATM 31 H 1 -2.320 4.851 2.501 1.00 0.00 \n"
|
|
"HETATM 32 H 1 -1.014 5.330 1.395 1.00 0.00 \n"
|
|
"HETATM 33 H 1 -6.802 4.513 0.416 1.00 0.00 \n"
|
|
"HETATM 34 H 1 -6.806 2.035 -0.795 1.00 0.00 \n"
|
|
"HETATM 35 H 1 -8.152 2.564 0.250 1.00 0.00 \n"
|
|
"HETATM 36 H 1 -6.275 0.397 0.819 1.00 0.00 \n"
|
|
"HETATM 37 H 1 -7.641 0.988 1.803 1.00 0.00 \n"
|
|
"HETATM 38 H 1 -5.872 1.638 3.249 1.00 0.00 \n"
|
|
"HETATM 39 H 1 -3.995 0.793 1.881 1.00 0.00 \n"
|
|
"HETATM 40 H 1 -3.664 2.470 2.364 1.00 0.00 \n"
|
|
"HETATM 41 H 1 -8.166 3.167 2.523 1.00 0.00 \n"
|
|
"HETATM 42 H 1 -7.551 4.823 2.706 1.00 0.00 \n"
|
|
"HETATM 43 H 1 -7.155 3.591 3.920 1.00 0.00 \n"
|
|
"CONECT 1 2 2 6 23\n"
|
|
"CONECT 2 1 1 3 24\n"
|
|
"CONECT 3 2 4 4 25\n"
|
|
"CONECT 4 3 3 5 26\n"
|
|
"CONECT 5 4 6 6 27\n"
|
|
"CONECT 6 1 5 5 7\n"
|
|
"CONECT 7 6 8 8 9\n"
|
|
"CONECT 8 7 7\n"
|
|
"CONECT 9 7 10\n"
|
|
"CONECT 10 9 11 21 28\n"
|
|
"CONECT 11 10 12 16 29\n"
|
|
"CONECT 12 11 13 13 14\n"
|
|
"CONECT 13 12 12\n"
|
|
"CONECT 14 12 15\n"
|
|
"CONECT 15 14 30 31 32\n"
|
|
"CONECT 16 11 17 18 33\n"
|
|
"CONECT 17 16 20 22\n"
|
|
"CONECT 18 16 19 34 35\n"
|
|
"CONECT 19 18 20 36 37\n"
|
|
"CONECT 20 17 19 21 38\n"
|
|
"CONECT 21 10 20 39 40\n"
|
|
"CONECT 22 17 41 42 43\n"
|
|
"CONECT 23 1\n"
|
|
"CONECT 24 2\n"
|
|
"CONECT 25 3\n"
|
|
"CONECT 26 4\n"
|
|
"CONECT 27 5\n"
|
|
"CONECT 28 10\n"
|
|
"CONECT 29 11\n"
|
|
"CONECT 30 15\n"
|
|
"CONECT 31 15\n"
|
|
"CONECT 32 15\n"
|
|
"CONECT 33 16\n"
|
|
"CONECT 34 18\n"
|
|
"CONECT 35 18\n"
|
|
"CONECT 36 19\n"
|
|
"CONECT 37 19\n"
|
|
"CONECT 38 20\n"
|
|
"CONECT 39 21\n"
|
|
"CONECT 40 21\n"
|
|
"CONECT 41 22\n"
|
|
"CONECT 42 22\n"
|
|
"CONECT 43 22\n"
|
|
"MASTER 0 0 0 0 0 0 0 0 43 0 43 0\n"
|
|
"END\n"
|
|
,
|
|
"HEADER Methylmorphine: Codeine, a cough reflex inhibitor\n"
|
|
"COMPND al3083\n"
|
|
"AUTHOR Created by Dave Woodcock at Okanagan University College\n"
|
|
"AUTHOR email:woodcock@okanagan.bc.ca\n"
|
|
"AUTHOR Date revised: Wed Aug 30 12:33:12 2000 GENERATED BY BABEL 1.6 \n"
|
|
"HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 2 C 1 1.400 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 3 C 1 2.107 1.211 0.000 1.00 0.00 \n"
|
|
"HETATM 4 C 1 1.445 2.445 -0.038 1.00 0.00 \n"
|
|
"HETATM 5 C 1 0.048 2.457 0.012 1.00 0.00 \n"
|
|
"HETATM 6 C 1 -0.629 1.242 0.047 1.00 0.00 \n"
|
|
"HETATM 7 C 1 -2.076 1.497 -0.256 1.00 0.00 \n"
|
|
"HETATM 8 C 1 -2.718 0.335 -1.023 1.00 0.00 \n"
|
|
"HETATM 9 C 1 -2.362 -0.955 -0.251 1.00 0.00 \n"
|
|
"HETATM 10 C 1 -0.830 -1.234 -0.281 1.00 0.00 \n"
|
|
"HETATM 11 C 1 -1.864 2.827 -1.015 1.00 0.00 \n"
|
|
"HETATM 12 C 1 -2.785 1.642 1.099 1.00 0.00 \n"
|
|
"HETATM 13 C 1 -2.549 0.335 1.888 1.00 0.00 \n"
|
|
"HETATM 14 N 1 -2.944 -0.846 1.100 1.00 0.00 \n"
|
|
"HETATM 15 C 1 -2.815 -2.080 1.892 1.00 0.00 \n"
|
|
"HETATM 16 H 1 -3.800 0.464 -1.011 1.00 0.00 \n"
|
|
"HETATM 17 C 1 -2.286 0.268 -2.470 1.00 0.00 \n"
|
|
"HETATM 18 C 1 -2.002 1.392 -3.142 1.00 0.00 \n"
|
|
"HETATM 19 C 1 -1.354 2.572 -2.453 1.00 0.00 \n"
|
|
"HETATM 20 H 1 -2.774 3.428 -1.022 1.00 0.00 \n"
|
|
"HETATM 21 O 1 -0.789 3.474 -0.352 1.00 0.00 \n"
|
|
"HETATM 22 H 1 -1.514 3.472 -3.047 1.00 0.00 \n"
|
|
"HETATM 23 O 1 0.051 2.305 -2.404 1.00 0.00 \n"
|
|
"HETATM 24 O 1 2.148 3.606 -0.170 1.00 0.00 \n"
|
|
"HETATM 25 H 1 1.942 -0.944 -0.064 1.00 0.00 \n"
|
|
"HETATM 26 H 1 3.196 1.191 -0.044 1.00 0.00 \n"
|
|
"HETATM 27 H 1 -2.856 -1.789 -0.750 1.00 0.00 \n"
|
|
"HETATM 28 H 1 -0.570 -1.581 -1.281 1.00 0.00 \n"
|
|
"HETATM 29 H 1 -0.575 -2.018 0.429 1.00 0.00 \n"
|
|
"HETATM 30 H 1 -3.852 1.800 0.945 1.00 0.00 \n"
|
|
"HETATM 31 H 1 -2.368 2.484 1.653 1.00 0.00 \n"
|
|
"HETATM 32 H 1 -3.143 0.370 2.801 1.00 0.00 \n"
|
|
"HETATM 33 H 1 -1.498 0.252 2.165 1.00 0.00 \n"
|
|
"HETATM 34 H 1 -3.495 -2.034 2.743 1.00 0.00 \n"
|
|
"HETATM 35 H 1 -1.796 -2.189 2.261 1.00 0.00 \n"
|
|
"HETATM 36 H 1 -3.075 -2.943 1.279 1.00 0.00 \n"
|
|
"HETATM 37 H 1 -2.526 -0.630 -3.039 1.00 0.00 \n"
|
|
"HETATM 38 H 1 -1.938 1.338 -4.229 1.00 0.00 \n"
|
|
"HETATM 39 H 1 0.396 2.184 -3.295 1.00 0.00 \n"
|
|
"HETATM 40 C 1 2.068 4.090 -1.493 1.00 0.00 \n"
|
|
"HETATM 41 H 1 2.413 3.325 -2.189 1.00 0.00 \n"
|
|
"HETATM 42 H 1 1.038 4.360 -1.728 1.00 0.00 \n"
|
|
"HETATM 43 H 1 2.699 4.974 -1.590 1.00 0.00 \n"
|
|
"CONECT 1 2 2 6 10\n"
|
|
"CONECT 2 1 1 3 25\n"
|
|
"CONECT 3 2 4 4 26\n"
|
|
"CONECT 4 3 3 5 24\n"
|
|
"CONECT 5 4 6 6 21\n"
|
|
"CONECT 6 1 5 5 7\n"
|
|
"CONECT 7 6 8 11 12\n"
|
|
"CONECT 8 7 9 16 17\n"
|
|
"CONECT 9 8 10 14 27\n"
|
|
"CONECT 10 1 9 28 29\n"
|
|
"CONECT 11 7 19 20 21\n"
|
|
"CONECT 12 7 13 30 31\n"
|
|
"CONECT 13 12 14 32 33\n"
|
|
"CONECT 14 9 13 15\n"
|
|
"CONECT 15 14 34 35 36\n"
|
|
"CONECT 16 8\n"
|
|
"CONECT 17 8 18 18 37\n"
|
|
"CONECT 18 17 17 19 38\n"
|
|
"CONECT 19 11 18 22 23\n"
|
|
"CONECT 20 11\n"
|
|
"CONECT 21 5 11\n"
|
|
"CONECT 22 19\n"
|
|
"CONECT 23 19 39\n"
|
|
"CONECT 24 4 40\n"
|
|
"CONECT 25 2\n"
|
|
"CONECT 26 3\n"
|
|
"CONECT 27 9\n"
|
|
"CONECT 28 10\n"
|
|
"CONECT 29 10\n"
|
|
"CONECT 30 12\n"
|
|
"CONECT 31 12\n"
|
|
"CONECT 32 13\n"
|
|
"CONECT 33 13\n"
|
|
"CONECT 34 15\n"
|
|
"CONECT 35 15\n"
|
|
"CONECT 36 15\n"
|
|
"CONECT 37 17\n"
|
|
"CONECT 38 18\n"
|
|
"CONECT 39 23\n"
|
|
"CONECT 40 24 41 42 43\n"
|
|
"CONECT 41 40\n"
|
|
"CONECT 42 40\n"
|
|
"CONECT 43 40\n"
|
|
"MASTER 0 0 0 0 0 0 0 0 43 0 43 0\n"
|
|
"END\n"
|
|
,
|
|
"HEADER Cyclohexane: 1,2,3,4,5,6-hexaisopropylcyclohexane\n"
|
|
"COMPND al3063\n"
|
|
"AUTHOR Created by Dave Woodcock at Okanagan University College\n"
|
|
"AUTHOR email:woodcock@okanagan.bc.ca\n"
|
|
"AUTHOR Date revised: Sun Sep 3 10:20:00 2000 GENERATED BY BABEL 1.6 \n"
|
|
"HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 2 C 1 1.565 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 3 C 1 2.185 1.436 0.000 1.00 0.00 \n"
|
|
"HETATM 4 C 1 1.565 2.409 1.058 1.00 0.00 \n"
|
|
"HETATM 5 C 1 0.011 2.333 1.199 1.00 0.00 \n"
|
|
"HETATM 6 C 1 -0.636 0.914 1.102 1.00 0.00 \n"
|
|
"HETATM 7 C 1 2.238 -0.920 1.062 1.00 0.00 \n"
|
|
"HETATM 8 C 1 3.676 -1.279 0.632 1.00 0.00 \n"
|
|
"HETATM 9 C 1 1.540 -2.282 1.218 1.00 0.00 \n"
|
|
"HETATM 10 C 1 2.217 2.309 2.471 1.00 0.00 \n"
|
|
"HETATM 11 C 1 1.987 3.605 3.278 1.00 0.00 \n"
|
|
"HETATM 12 C 1 3.745 2.126 2.455 1.00 0.00 \n"
|
|
"HETATM 13 C 1 -0.726 0.166 2.473 1.00 0.00 \n"
|
|
"HETATM 14 C 1 -1.806 -0.942 2.413 1.00 0.00 \n"
|
|
"HETATM 15 C 1 -1.162 1.048 3.662 1.00 0.00 \n"
|
|
"HETATM 16 C 1 -0.814 3.472 0.513 1.00 0.00 \n"
|
|
"HETATM 17 C 1 -0.477 3.821 -0.947 1.00 0.00 \n"
|
|
"HETATM 18 C 1 -0.663 4.782 1.320 1.00 0.00 \n"
|
|
"HETATM 19 C 1 -0.573 0.185 -1.439 1.00 0.00 \n"
|
|
"HETATM 20 C 1 -2.077 0.514 -1.474 1.00 0.00 \n"
|
|
"HETATM 21 C 1 -0.420 -1.124 -2.240 1.00 0.00 \n"
|
|
"HETATM 22 C 1 2.365 2.070 -1.423 1.00 0.00 \n"
|
|
"HETATM 23 C 1 3.380 3.248 -1.378 1.00 0.00 \n"
|
|
"HETATM 24 C 1 2.947 1.067 -2.454 1.00 0.00 \n"
|
|
"HETATM 25 H 1 -0.308 -1.011 0.219 1.00 0.00 \n"
|
|
"HETATM 26 H 1 1.866 -0.481 -0.919 1.00 0.00 \n"
|
|
"HETATM 27 H 1 3.219 1.312 0.276 1.00 0.00 \n"
|
|
"HETATM 28 H 1 1.800 3.418 0.741 1.00 0.00 \n"
|
|
"HETATM 29 H 1 -0.171 2.602 2.221 1.00 0.00 \n"
|
|
"HETATM 30 H 1 -1.683 1.071 0.864 1.00 0.00 \n"
|
|
"HETATM 31 H 1 2.274 -0.432 2.031 1.00 0.00 \n"
|
|
"HETATM 32 H 1 4.296 -0.395 0.523 1.00 0.00 \n"
|
|
"HETATM 33 H 1 3.659 -1.819 -0.314 1.00 0.00 \n"
|
|
"HETATM 34 H 1 4.129 -1.913 1.395 1.00 0.00 \n"
|
|
"HETATM 35 H 1 1.366 -2.731 0.241 1.00 0.00 \n"
|
|
"HETATM 36 H 1 0.598 -2.162 1.743 1.00 0.00 \n"
|
|
"HETATM 37 H 1 2.167 -2.946 1.814 1.00 0.00 \n"
|
|
"HETATM 38 H 1 1.784 1.476 3.021 1.00 0.00 \n"
|
|
"HETATM 39 H 1 0.931 3.795 3.446 1.00 0.00 \n"
|
|
"HETATM 40 H 1 2.426 4.454 2.754 1.00 0.00 \n"
|
|
"HETATM 41 H 1 2.462 3.505 4.254 1.00 0.00 \n"
|
|
"HETATM 42 H 1 4.206 2.819 1.750 1.00 0.00 \n"
|
|
"HETATM 43 H 1 3.992 1.100 2.194 1.00 0.00 \n"
|
|
"HETATM 44 H 1 4.144 2.311 3.452 1.00 0.00 \n"
|
|
"HETATM 45 H 1 0.232 -0.273 2.732 1.00 0.00 \n"
|
|
"HETATM 46 H 1 -1.609 -1.663 1.627 1.00 0.00 \n"
|
|
"HETATM 47 H 1 -2.784 -0.492 2.238 1.00 0.00 \n"
|
|
"HETATM 48 H 1 -1.828 -1.479 3.361 1.00 0.00 \n"
|
|
"HETATM 49 H 1 -1.986 1.697 3.365 1.00 0.00 \n"
|
|
"HETATM 50 H 1 -0.323 1.642 4.019 1.00 0.00 \n"
|
|
"HETATM 51 H 1 -1.487 0.415 4.488 1.00 0.00 \n"
|
|
"HETATM 52 H 1 -1.870 3.206 0.555 1.00 0.00 \n"
|
|
"HETATM 53 H 1 -0.618 2.957 -1.586 1.00 0.00 \n"
|
|
"HETATM 54 H 1 0.544 4.192 -1.014 1.00 0.00 \n"
|
|
"HETATM 55 H 1 -1.151 4.606 -1.289 1.00 0.00 \n"
|
|
"HETATM 56 H 1 0.380 5.094 1.338 1.00 0.00 \n"
|
|
"HETATM 57 H 1 -1.015 4.632 2.341 1.00 0.00 \n"
|
|
"HETATM 58 H 1 -1.262 5.567 0.860 1.00 0.00 \n"
|
|
"HETATM 59 H 1 -0.035 0.957 -1.972 1.00 0.00 \n"
|
|
"HETATM 60 H 1 -2.246 1.523 -1.106 1.00 0.00 \n"
|
|
"HETATM 61 H 1 -2.630 -0.201 -0.864 1.00 0.00 \n"
|
|
"HETATM 62 H 1 -2.439 0.465 -2.501 1.00 0.00 \n"
|
|
"HETATM 63 H 1 -0.991 -1.924 -1.768 1.00 0.00 \n"
|
|
"HETATM 64 H 1 0.625 -1.418 -2.300 1.00 0.00 \n"
|
|
"HETATM 65 H 1 -0.791 -0.971 -3.254 1.00 0.00 \n"
|
|
"HETATM 66 H 1 1.430 2.438 -1.818 1.00 0.00 \n"
|
|
"HETATM 67 H 1 4.327 2.902 -0.962 1.00 0.00 \n"
|
|
"HETATM 68 H 1 3.011 4.079 -0.782 1.00 0.00 \n"
|
|
"HETATM 69 H 1 3.557 3.619 -2.388 1.00 0.00 \n"
|
|
"HETATM 70 H 1 2.183 0.367 -2.790 1.00 0.00 \n"
|
|
"HETATM 71 H 1 3.780 0.521 -2.010 1.00 0.00 \n"
|
|
"HETATM 72 H 1 3.306 1.606 -3.330 1.00 0.00 \n"
|
|
"CONECT 1 2 6 19 25\n"
|
|
"CONECT 2 1 3 7 26\n"
|
|
"CONECT 3 2 4 22 27\n"
|
|
"CONECT 4 3 5 10 28\n"
|
|
"CONECT 5 4 6 16 29\n"
|
|
"CONECT 6 1 5 13 30\n"
|
|
"CONECT 7 2 8 9 31\n"
|
|
"CONECT 8 7 32 33 34\n"
|
|
"CONECT 9 7 35 36 37\n"
|
|
"CONECT 10 4 11 12 38\n"
|
|
"CONECT 11 10 39 40 41\n"
|
|
"CONECT 12 10 42 43 44\n"
|
|
"CONECT 13 6 14 15 45\n"
|
|
"CONECT 14 13 46 47 48\n"
|
|
"CONECT 15 13 49 50 51\n"
|
|
"CONECT 16 5 17 18 52\n"
|
|
"CONECT 17 16 53 54 55\n"
|
|
"CONECT 18 16 56 57 58\n"
|
|
"CONECT 19 1 20 21 59\n"
|
|
"CONECT 20 19 60 61 62\n"
|
|
"CONECT 21 19 63 64 65\n"
|
|
"CONECT 22 3 23 24 66\n"
|
|
"CONECT 23 22 67 68 69\n"
|
|
"CONECT 24 22 70 71 72\n"
|
|
"CONECT 25 1\n"
|
|
"CONECT 26 2\n"
|
|
"CONECT 27 3\n"
|
|
"CONECT 28 4\n"
|
|
"CONECT 29 5\n"
|
|
"CONECT 30 6\n"
|
|
"CONECT 31 7\n"
|
|
"CONECT 32 8\n"
|
|
"CONECT 33 8\n"
|
|
"CONECT 34 8\n"
|
|
"CONECT 35 9\n"
|
|
"CONECT 36 9\n"
|
|
"CONECT 37 9\n"
|
|
"CONECT 38 10\n"
|
|
"CONECT 39 11\n"
|
|
"CONECT 40 11\n"
|
|
"CONECT 41 11\n"
|
|
"CONECT 42 12\n"
|
|
"CONECT 43 12\n"
|
|
"CONECT 44 12\n"
|
|
"CONECT 45 13\n"
|
|
"CONECT 46 14\n"
|
|
"CONECT 47 14\n"
|
|
"CONECT 48 14\n"
|
|
"CONECT 49 15\n"
|
|
"CONECT 50 15\n"
|
|
"CONECT 51 15\n"
|
|
"CONECT 52 16\n"
|
|
"CONECT 53 17\n"
|
|
"CONECT 54 17\n"
|
|
"CONECT 55 17\n"
|
|
"CONECT 56 18\n"
|
|
"CONECT 57 18\n"
|
|
"CONECT 58 18\n"
|
|
"CONECT 59 19\n"
|
|
"CONECT 60 20\n"
|
|
"CONECT 61 20\n"
|
|
"CONECT 62 20\n"
|
|
"CONECT 63 21\n"
|
|
"CONECT 64 21\n"
|
|
"CONECT 65 21\n"
|
|
"CONECT 66 22\n"
|
|
"CONECT 67 23\n"
|
|
"CONECT 68 23\n"
|
|
"CONECT 69 23\n"
|
|
"CONECT 70 24\n"
|
|
"CONECT 71 24\n"
|
|
"CONECT 72 24\n"
|
|
"MASTER 0 0 0 0 0 0 0 0 72 0 72 0\n"
|
|
"END\n"
|
|
,
|
|
"HEADER Cytosine: Pyrimidine base nucleotide\n"
|
|
"COMPND jb09cyto\n"
|
|
"AUTHOR Created by Dave Woodcock at Okanagan University College\n"
|
|
"AUTHOR email:woodcock@okanagan.bc.ca\n"
|
|
"AUTHOR Date revised: Fri Sep 29 12:35:29 2000 GENERATED BY BABEL 1.6 \n"
|
|
"HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 2 C 1 1.398 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 3 C 1 2.070 1.227 0.000 1.00 0.00 \n"
|
|
"HETATM 4 N 1 1.356 2.375 0.001 1.00 0.00 \n"
|
|
"HETATM 5 C 1 0.004 2.350 0.002 1.00 0.00 \n"
|
|
"HETATM 6 N 1 -0.667 1.176 0.001 1.00 0.00 \n"
|
|
"HETATM 7 O 1 -0.611 3.389 0.004 1.00 0.00 \n"
|
|
"HETATM 8 N 1 3.477 1.271 0.003 1.00 0.00 \n"
|
|
"HETATM 9 H 1 -0.548 -0.942 0.000 1.00 0.00 \n"
|
|
"HETATM 10 H 1 1.954 -0.938 0.001 1.00 0.00 \n"
|
|
"HETATM 11 H 1 -1.681 1.178 0.002 1.00 0.00 \n"
|
|
"HETATM 12 H 1 3.791 2.109 0.480 1.00 0.00 \n"
|
|
"HETATM 13 H 1 3.844 0.453 0.477 1.00 0.00 \n"
|
|
"CONECT 1 2 2 6 9\n"
|
|
"CONECT 2 1 1 3 10\n"
|
|
"CONECT 3 2 4 4 8\n"
|
|
"CONECT 4 3 3 5\n"
|
|
"CONECT 5 4 6 7 7\n"
|
|
"CONECT 6 1 5 11\n"
|
|
"CONECT 7 5 5\n"
|
|
"CONECT 8 3 12 13\n"
|
|
"CONECT 9 1\n"
|
|
"CONECT 10 2\n"
|
|
"CONECT 11 6\n"
|
|
"CONECT 12 8\n"
|
|
"CONECT 13 8\n"
|
|
"MASTER 0 0 0 0 0 0 0 0 13 0 13 0\n"
|
|
"END\n"
|
|
,
|
|
"HEADER DNA: Deoxyribonucleic acid\n"
|
|
"ATOM 1 O ??? 1 4.674 19.391 -10.106\n"
|
|
"ATOM 2 C ??? 1 4.459 17.981 -9.876\n"
|
|
"ATOM 3 C ??? 1 5.288 17.571 -8.673\n"
|
|
"ATOM 4 O ??? 1 4.895 17.956 -7.317\n"
|
|
"ATOM 5 C ??? 1 5.700 16.166 -8.515\n"
|
|
"ATOM 6 O ??? 1 6.993 16.174 -7.868\n"
|
|
"ATOM 7 C ??? 1 4.606 15.591 -7.605\n"
|
|
"ATOM 8 C ??? 1 4.489 16.741 -6.607\n"
|
|
"ATOM 9 N ??? 1 3.143 16.925 -5.903\n"
|
|
"ATOM 10 C ??? 1 3.127 17.319 -4.578\n"
|
|
"ATOM 11 O ??? 1 4.173 17.497 -3.993\n"
|
|
"ATOM 12 N ??? 1 1.955 17.554 -3.958\n"
|
|
"ATOM 13 C ??? 1 0.773 17.466 -4.621\n"
|
|
"ATOM 14 N ??? 1 -0.393 17.691 -3.955\n"
|
|
"ATOM 15 C ??? 1 0.722 17.134 -5.985\n"
|
|
"ATOM 16 C ??? 1 1.945 16.843 -6.625\n"
|
|
"ATOM 17 P ??? 1 7.833 14.873 -7.879\n"
|
|
"ATOM 18 O ??? 1 6.913 13.703 -8.299\n"
|
|
"ATOM 19 O ??? 1 9.116 15.075 -8.639\n"
|
|
"ATOM 20 O ??? 1 8.137 14.505 -6.390\n"
|
|
"ATOM 21 C ??? 1 9.093 15.196 -5.586\n"
|
|
"ATOM 22 C ??? 1 8.913 14.574 -4.231\n"
|
|
"ATOM 23 O ??? 1 7.518 14.735 -3.865\n"
|
|
"ATOM 24 C ??? 1 9.081 13.086 -4.262\n"
|
|
"ATOM 25 O ??? 1 10.078 12.703 -3.397\n"
|
|
"ATOM 26 C ??? 1 7.686 12.473 -4.029\n"
|
|
"ATOM 27 C ??? 1 7.063 13.543 -3.201\n"
|
|
"ATOM 28 N ??? 1 5.563 13.566 -3.134\n"
|
|
"ATOM 29 C ??? 1 4.657 13.394 -4.141\n"
|
|
"ATOM 30 N ??? 1 3.380 13.664 -3.752\n"
|
|
"ATOM 31 C ??? 1 3.485 14.024 -2.465\n"
|
|
"ATOM 32 C ??? 1 2.474 14.525 -1.574\n"
|
|
"ATOM 33 O ??? 1 1.309 14.806 -1.867\n"
|
|
"ATOM 34 N ??? 1 2.958 14.808 -0.289\n"
|
|
"ATOM 35 C ??? 1 4.279 14.700 0.121\n"
|
|
"ATOM 36 N ??? 1 4.596 14.961 1.424\n"
|
|
"ATOM 37 N ??? 1 5.242 14.292 -0.749\n"
|
|
"ATOM 38 C ??? 1 4.801 13.971 -2.035\n"
|
|
"ATOM 39 P ??? 1 10.462 11.185 -3.172\n"
|
|
"ATOM 40 O ??? 1 9.914 10.272 -4.247\n"
|
|
"ATOM 41 O ??? 1 11.949 11.216 -2.975\n"
|
|
"ATOM 42 O ??? 1 9.792 10.862 -1.765\n"
|
|
"ATOM 43 C ??? 1 10.265 11.478 -0.528\n"
|
|
"ATOM 44 C ??? 1 9.204 11.248 0.526\n"
|
|
"ATOM 45 O ??? 1 7.918 11.627 0.016\n"
|
|
"ATOM 46 C ??? 1 9.052 9.838 1.036\n"
|
|
"ATOM 47 O ??? 1 9.614 9.642 2.306\n"
|
|
"ATOM 48 C ??? 1 7.597 9.524 0.982\n"
|
|
"ATOM 49 C ??? 1 6.965 10.887 0.744\n"
|
|
"ATOM 50 N ??? 1 5.832 10.810 -0.183\n"
|
|
"ATOM 51 C ??? 1 4.534 11.009 0.257\n"
|
|
"ATOM 52 O ??? 1 4.306 11.269 1.440\n"
|
|
"ATOM 53 N ??? 1 3.534 10.905 -0.642\n"
|
|
"ATOM 54 C ??? 1 3.770 10.552 -1.926\n"
|
|
"ATOM 55 N ??? 1 2.773 10.591 -2.855\n"
|
|
"ATOM 56 C ??? 1 5.043 10.250 -2.374\n"
|
|
"ATOM 57 C ??? 1 6.091 10.396 -1.479\n"
|
|
"ATOM 58 P ??? 1 9.660 8.226 2.989\n"
|
|
"ATOM 59 O ??? 1 9.518 7.127 1.928\n"
|
|
"ATOM 60 O ??? 1 10.794 8.089 3.999\n"
|
|
"ATOM 61 O ??? 1 8.355 8.291 3.834\n"
|
|
"ATOM 62 C ??? 1 8.139 9.269 4.865\n"
|
|
"ATOM 63 C ??? 1 6.937 8.745 5.644\n"
|
|
"ATOM 64 O ??? 1 5.814 8.819 4.753\n"
|
|
"ATOM 65 C ??? 1 6.948 7.295 6.225\n"
|
|
"ATOM 66 O ??? 1 6.417 7.199 7.512\n"
|
|
"ATOM 67 C ??? 1 6.148 6.464 5.250\n"
|
|
"ATOM 68 C ??? 1 5.222 7.503 4.599\n"
|
|
"ATOM 69 N ??? 1 4.918 7.267 3.140\n"
|
|
"ATOM 70 C ??? 1 5.599 6.623 2.107\n"
|
|
"ATOM 71 N ??? 1 4.919 6.594 0.951\n"
|
|
"ATOM 72 C ??? 1 3.772 7.259 1.254\n"
|
|
"ATOM 73 C ??? 1 2.598 7.558 0.439\n"
|
|
"ATOM 74 O ??? 1 2.404 7.232 -0.737\n"
|
|
"ATOM 75 N ??? 1 1.575 8.214 1.141\n"
|
|
"ATOM 76 C ??? 1 1.613 8.566 2.471\n"
|
|
"ATOM 77 N ??? 1 0.502 9.125 3.046\n"
|
|
"ATOM 78 N ??? 1 2.702 8.309 3.210\n"
|
|
"ATOM 79 C ??? 1 3.753 7.669 2.570\n"
|
|
"ATOM 80 P ??? 1 6.301 5.803 8.277\n"
|
|
"ATOM 81 O ??? 1 6.480 4.589 7.476\n"
|
|
"ATOM 82 O ??? 1 7.156 5.937 9.499\n"
|
|
"ATOM 83 O ??? 1 4.740 5.694 8.620\n"
|
|
"ATOM 84 C ??? 1 3.911 6.858 8.929\n"
|
|
"ATOM 85 C ??? 1 2.515 6.690 8.311\n"
|
|
"ATOM 86 O ??? 1 2.653 6.561 6.911\n"
|
|
"ATOM 87 C ??? 1 1.684 5.487 8.712\n"
|
|
"ATOM 88 O ??? 1 0.539 5.815 9.516\n"
|
|
"ATOM 89 C ??? 1 1.353 4.792 7.399\n"
|
|
"ATOM 90 C ??? 1 1.556 5.869 6.393\n"
|
|
"ATOM 91 N ??? 1 1.967 5.365 5.052\n"
|
|
"ATOM 92 C ??? 1 3.193 4.822 4.658\n"
|
|
"ATOM 93 N ??? 1 3.258 4.448 3.362\n"
|
|
"ATOM 94 C ??? 1 2.043 4.779 2.883\n"
|
|
"ATOM 95 C ??? 1 1.417 4.673 1.562\n"
|
|
"ATOM 96 N ??? 1 2.034 4.100 0.514\n"
|
|
"ATOM 97 N ??? 1 0.156 5.177 1.374\n"
|
|
"ATOM 98 C ??? 1 -0.498 5.699 2.441\n"
|
|
"ATOM 99 N ??? 1 -0.077 5.807 3.720\n"
|
|
"ATOM 100 C ??? 1 1.230 5.336 3.901\n"
|
|
"ATOM 101 P ??? 1 -0.488 4.701 10.028\n"
|
|
"ATOM 102 O ??? 1 0.013 3.297 10.287\n"
|
|
"ATOM 103 O ??? 1 -1.183 5.233 11.229\n"
|
|
"ATOM 104 O ??? 1 -1.483 4.559 8.784\n"
|
|
"ATOM 105 C ??? 1 -2.385 5.609 8.332\n"
|
|
"ATOM 106 C ??? 1 -3.291 4.910 7.309\n"
|
|
"ATOM 107 O ??? 1 -2.610 4.636 6.060\n"
|
|
"ATOM 108 C ??? 1 -3.923 3.568 7.700\n"
|
|
"ATOM 109 O ??? 1 -5.162 3.352 7.126\n"
|
|
"ATOM 110 C ??? 1 -2.961 2.582 7.123\n"
|
|
"ATOM 111 C ??? 1 -2.754 3.200 5.763\n"
|
|
"ATOM 112 N ??? 1 -1.583 2.605 5.066\n"
|
|
"ATOM 113 C ??? 1 -0.368 2.242 5.588\n"
|
|
"ATOM 114 N ??? 1 0.486 1.776 4.665\n"
|
|
"ATOM 115 C ??? 1 -0.189 1.878 3.525\n"
|
|
"ATOM 116 C ??? 1 0.183 1.571 2.180\n"
|
|
"ATOM 117 N ??? 1 1.377 0.958 1.920\n"
|
|
"ATOM 118 N ??? 1 -0.730 1.786 1.174\n"
|
|
"ATOM 119 C ??? 1 -1.964 2.218 1.475\n"
|
|
"ATOM 120 N ??? 1 -2.439 2.500 2.716\n"
|
|
"ATOM 121 C ??? 1 -1.479 2.331 3.718\n"
|
|
"ATOM 122 P ??? 1 -5.924 1.982 7.353\n"
|
|
"ATOM 123 O ??? 1 -5.172 0.938 8.012\n"
|
|
"ATOM 124 O ??? 1 -7.186 2.593 7.897\n"
|
|
"ATOM 125 O ??? 1 -6.252 1.347 5.938\n"
|
|
"ATOM 126 C ??? 1 -6.944 2.135 4.921\n"
|
|
"ATOM 127 C ??? 1 -6.715 1.372 3.651\n"
|
|
"ATOM 128 O ??? 1 -5.286 1.133 3.458\n"
|
|
"ATOM 129 C ??? 1 -7.407 0.057 3.644\n"
|
|
"ATOM 130 O ??? 1 -8.489 0.026 2.771\n"
|
|
"ATOM 131 C ??? 1 -6.310 -0.990 3.438\n"
|
|
"ATOM 132 C ??? 1 -5.156 -0.150 2.865\n"
|
|
"ATOM 133 N ??? 1 -3.757 -0.647 3.037\n"
|
|
"ATOM 134 C ??? 1 -2.979 -0.923 1.905\n"
|
|
"ATOM 135 O ??? 1 -3.374 -0.727 0.747\n"
|
|
"ATOM 136 N ??? 1 -1.687 -1.340 2.116\n"
|
|
"ATOM 137 C ??? 1 -1.144 -1.494 3.381\n"
|
|
"ATOM 138 O ??? 1 0.074 -1.754 3.445\n"
|
|
"ATOM 139 C ??? 1 -1.948 -1.227 4.501\n"
|
|
"ATOM 140 C ??? 1 -1.422 -1.319 5.892\n"
|
|
"ATOM 141 C ??? 1 -3.248 -0.795 4.314\n"
|
|
"ATOM 142 P ??? 1 -9.378 -1.306 2.603\n"
|
|
"ATOM 143 O ??? 1 -9.127 -2.221 3.726\n"
|
|
"ATOM 144 O ??? 1 -10.818 -1.001 2.258\n"
|
|
"ATOM 145 O ??? 1 -8.753 -2.007 1.349\n"
|
|
"ATOM 146 C ??? 1 -8.460 -1.252 0.127\n"
|
|
"ATOM 147 C ??? 1 -7.623 -2.192 -0.688\n"
|
|
"ATOM 148 O ??? 1 -6.477 -2.562 0.073\n"
|
|
"ATOM 149 C ??? 1 -8.255 -3.511 -1.016\n"
|
|
"ATOM 150 O ??? 1 -8.724 -3.527 -2.285\n"
|
|
"ATOM 151 C ??? 1 -7.224 -4.587 -0.757\n"
|
|
"ATOM 152 C ??? 1 -6.004 -3.753 -0.494\n"
|
|
"ATOM 153 N ??? 1 -4.890 -4.263 0.346\n"
|
|
"ATOM 154 C ??? 1 -3.627 -4.303 -0.238\n"
|
|
"ATOM 155 O ??? 1 -3.413 -4.052 -1.439\n"
|
|
"ATOM 156 N ??? 1 -2.559 -4.547 0.575\n"
|
|
"ATOM 157 C ??? 1 -2.672 -4.694 1.927\n"
|
|
"ATOM 158 O ??? 1 -1.603 -4.845 2.510\n"
|
|
"ATOM 159 C ??? 1 -3.962 -4.607 2.537\n"
|
|
"ATOM 160 C ??? 1 -4.169 -4.666 4.067\n"
|
|
"ATOM 161 C ??? 1 -5.072 -4.416 1.690\n"
|
|
"ATOM 162 P ??? 1 -9.083 -4.896 -2.982\n"
|
|
"ATOM 163 O ??? 1 -9.692 -5.915 -2.114\n"
|
|
"ATOM 164 O ??? 1 -9.784 -4.333 -4.195\n"
|
|
"ATOM 165 O ??? 1 -7.769 -5.544 -3.501\n"
|
|
"ATOM 166 C ??? 1 -6.988 -4.787 -4.548\n"
|
|
"ATOM 167 C ??? 1 -5.787 -5.605 -4.680\n"
|
|
"ATOM 168 O ??? 1 -5.186 -5.816 -3.381\n"
|
|
"ATOM 169 C ??? 1 -6.160 -6.983 -5.172\n"
|
|
"ATOM 170 O ??? 1 -5.775 -7.049 -6.554\n"
|
|
"ATOM 171 C ??? 1 -5.475 -7.989 -4.170\n"
|
|
"ATOM 172 C ??? 1 -4.470 -7.095 -3.471\n"
|
|
"ATOM 173 N ??? 1 -4.143 -7.481 -2.064\n"
|
|
"ATOM 174 C ??? 1 -2.880 -7.900 -1.674\n"
|
|
"ATOM 175 O ??? 1 -1.981 -8.028 -2.497\n"
|
|
"ATOM 176 N ??? 1 -2.644 -8.106 -0.357\n"
|
|
"ATOM 177 C ??? 1 -3.593 -7.906 0.580\n"
|
|
"ATOM 178 N ??? 1 -3.294 -8.029 1.897\n"
|
|
"ATOM 179 C ??? 1 -4.887 -7.515 0.234\n"
|
|
"ATOM 180 C ??? 1 -5.144 -7.290 -1.118\n"
|
|
"ATOM 181 P ??? 1 -6.271 -8.185 -7.504\n"
|
|
"ATOM 182 O ??? 1 -7.612 -8.682 -7.077\n"
|
|
"ATOM 183 O ??? 1 -6.109 -7.701 -8.887\n"
|
|
"ATOM 184 O ??? 1 -5.255 -9.348 -7.127\n"
|
|
"ATOM 185 C ??? 1 -3.864 -9.233 -7.443\n"
|
|
"ATOM 186 C ??? 1 -3.265 -10.503 -6.982\n"
|
|
"ATOM 187 O ??? 1 -3.388 -10.408 -5.569\n"
|
|
"ATOM 188 C ??? 1 -3.913 -11.848 -7.400\n"
|
|
"ATOM 189 O ??? 1 -2.906 -12.861 -7.541\n"
|
|
"ATOM 190 C ??? 1 -4.865 -12.134 -6.218\n"
|
|
"ATOM 191 C ??? 1 -3.937 -11.700 -5.115\n"
|
|
"ATOM 192 N ??? 1 -4.370 -11.653 -3.684\n"
|
|
"ATOM 193 C ??? 1 -5.572 -11.359 -3.092\n"
|
|
"ATOM 194 N ??? 1 -5.502 -11.208 -1.750\n"
|
|
"ATOM 195 C ??? 1 -4.184 -11.405 -1.464\n"
|
|
"ATOM 196 C ??? 1 -3.484 -11.398 -0.187\n"
|
|
"ATOM 197 O ??? 1 -3.973 -11.294 0.939\n"
|
|
"ATOM 198 N ??? 1 -2.117 -11.651 -0.293\n"
|
|
"ATOM 199 C ??? 1 -1.432 -11.934 -1.458\n"
|
|
"ATOM 200 N ??? 1 -0.114 -12.247 -1.341\n"
|
|
"ATOM 201 N ??? 1 -2.059 -11.968 -2.664\n"
|
|
"ATOM 202 C ??? 1 -3.452 -11.687 -2.620\n"
|
|
"ATOM 203 P ??? 1 -2.430 -13.413 -8.952\n"
|
|
"ATOM 204 O ??? 1 -3.259 -14.642 -9.185\n"
|
|
"ATOM 205 O ??? 1 -2.433 -12.356 -10.046\n"
|
|
"ATOM 206 O ??? 1 -0.882 -13.756 -8.697\n"
|
|
"ATOM 207 C ??? 1 0.079 -12.685 -8.383\n"
|
|
"ATOM 208 C ??? 1 1.266 -13.194 -7.564\n"
|
|
"ATOM 209 O ??? 1 0.999 -13.349 -6.166\n"
|
|
"ATOM 210 C ??? 1 1.851 -14.504 -7.958\n"
|
|
"ATOM 211 O ??? 1 3.274 -14.536 -7.758\n"
|
|
"ATOM 212 C ??? 1 1.034 -15.479 -7.076\n"
|
|
"ATOM 213 C ??? 1 1.061 -14.732 -5.783\n"
|
|
"ATOM 214 N ??? 1 0.018 -15.063 -4.744\n"
|
|
"ATOM 215 C ??? 1 0.371 -15.193 -3.394\n"
|
|
"ATOM 216 O ??? 1 1.555 -15.059 -3.043\n"
|
|
"ATOM 217 N ??? 1 -0.605 -15.422 -2.469\n"
|
|
"ATOM 218 C ??? 1 -1.903 -15.490 -2.823\n"
|
|
"ATOM 219 N ??? 1 -2.850 -15.626 -1.852\n"
|
|
"ATOM 220 C ??? 1 -2.311 -15.339 -4.167\n"
|
|
"ATOM 221 C ??? 1 -1.315 -15.115 -5.135\n"
|
|
"ATOM 222 P ??? 1 4.029 -15.922 -7.818\n"
|
|
"ATOM 223 O ??? 1 3.416 -16.861 -8.809\n"
|
|
"ATOM 224 O ??? 1 5.487 -15.559 -8.011\n"
|
|
"ATOM 225 O ??? 1 3.714 -16.639 -6.402\n"
|
|
"ATOM 226 C ??? 1 4.699 -16.656 -5.290\n"
|
|
"ATOM 227 C ??? 1 4.464 -17.877 -4.385\n"
|
|
"ATOM 228 O ??? 1 3.153 -17.818 -3.885\n"
|
|
"ATOM 229 C ??? 1 4.685 -19.342 -4.849\n"
|
|
"ATOM 230 O ??? 1 5.420 -20.114 -3.884\n"
|
|
"ATOM 231 C ??? 1 3.295 -19.890 -5.050\n"
|
|
"ATOM 232 C ??? 1 2.531 -19.057 -4.020\n"
|
|
"ATOM 233 N ??? 1 1.056 -18.734 -4.183\n"
|
|
"ATOM 234 C ??? 1 0.273 -18.422 -5.264\n"
|
|
"ATOM 235 N ??? 1 -1.031 -18.317 -4.953\n"
|
|
"ATOM 236 C ??? 1 -1.093 -18.575 -3.620\n"
|
|
"ATOM 237 C ??? 1 -2.226 -18.671 -2.719\n"
|
|
"ATOM 238 O ??? 1 -3.418 -18.578 -2.959\n"
|
|
"ATOM 239 N ??? 1 -1.866 -18.877 -1.414\n"
|
|
"ATOM 240 C ??? 1 -0.581 -18.991 -0.915\n"
|
|
"ATOM 241 N ??? 1 -0.396 -19.286 0.409\n"
|
|
"ATOM 242 N ??? 1 0.472 -18.926 -1.725\n"
|
|
"ATOM 243 C ??? 1 0.163 -18.734 -3.100\n"
|
|
"ATOM 244 O ??? 1 -6.680 -19.825 7.699\n"
|
|
"ATOM 245 C ??? 1 -6.306 -20.194 6.315\n"
|
|
"ATOM 246 C ??? 1 -5.053 -19.445 5.920\n"
|
|
"ATOM 247 O ??? 1 -4.418 -19.699 4.659\n"
|
|
"ATOM 248 C ??? 1 -4.994 -17.972 6.135\n"
|
|
"ATOM 249 O ??? 1 -3.710 -17.604 6.687\n"
|
|
"ATOM 250 C ??? 1 -5.163 -17.510 4.681\n"
|
|
"ATOM 251 C ??? 1 -4.498 -18.548 3.817\n"
|
|
"ATOM 252 N ??? 1 -5.087 -18.713 2.382\n"
|
|
"ATOM 253 C ??? 1 -4.235 -18.653 1.283\n"
|
|
"ATOM 254 O ??? 1 -3.023 -18.634 1.498\n"
|
|
"ATOM 255 N ??? 1 -4.753 -18.618 0.009\n"
|
|
"ATOM 256 C ??? 1 -6.087 -18.707 -0.208\n"
|
|
"ATOM 257 N ??? 1 -6.569 -18.815 -1.491\n"
|
|
"ATOM 258 C ??? 1 -6.991 -18.809 0.869\n"
|
|
"ATOM 259 C ??? 1 -6.468 -18.783 2.177\n"
|
|
"ATOM 260 P ??? 1 -3.519 -16.827 8.069\n"
|
|
"ATOM 261 O ??? 1 -4.231 -15.537 8.035\n"
|
|
"ATOM 262 O ??? 1 -3.821 -17.708 9.240\n"
|
|
"ATOM 263 O ??? 1 -1.956 -16.549 8.073\n"
|
|
"ATOM 264 C ??? 1 -0.947 -17.650 8.003\n"
|
|
"ATOM 265 C ??? 1 0.325 -17.111 7.352\n"
|
|
"ATOM 266 O ??? 1 0.066 -17.132 5.962\n"
|
|
"ATOM 267 C ??? 1 0.613 -15.669 7.661\n"
|
|
"ATOM 268 O ??? 1 1.856 -15.388 8.203\n"
|
|
"ATOM 269 C ??? 1 0.265 -14.853 6.465\n"
|
|
"ATOM 270 C ??? 1 0.285 -15.854 5.380\n"
|
|
"ATOM 271 N ??? 1 -0.824 -15.536 4.452\n"
|
|
"ATOM 272 C ??? 1 -2.113 -15.141 4.752\n"
|
|
"ATOM 273 N ??? 1 -2.810 -14.728 3.684\n"
|
|
"ATOM 274 C ??? 1 -1.957 -14.896 2.652\n"
|
|
"ATOM 275 C ??? 1 -2.142 -14.574 1.260\n"
|
|
"ATOM 276 O ??? 1 -3.179 -14.132 0.774\n"
|
|
"ATOM 277 N ??? 1 -1.001 -14.804 0.451\n"
|
|
"ATOM 278 C ??? 1 0.192 -15.336 0.902\n"
|
|
"ATOM 279 N ??? 1 1.184 -15.515 0.002\n"
|
|
"ATOM 280 N ??? 1 0.382 -15.672 2.205\n"
|
|
"ATOM 281 C ??? 1 -0.729 -15.444 3.059\n"
|
|
"ATOM 282 P ??? 1 2.293 -13.866 8.376\n"
|
|
"ATOM 283 O ??? 1 1.086 -13.042 8.626\n"
|
|
"ATOM 284 O ??? 1 3.396 -13.816 9.377\n"
|
|
"ATOM 285 O ??? 1 2.922 -13.420 7.025\n"
|
|
"ATOM 286 C ??? 1 4.007 -14.108 6.407\n"
|
|
"ATOM 287 C ??? 1 4.054 -13.498 5.013\n"
|
|
"ATOM 288 O ??? 1 2.780 -13.607 4.393\n"
|
|
"ATOM 289 C ??? 1 4.326 -12.019 4.962\n"
|
|
"ATOM 290 O ??? 1 5.715 -11.793 5.178\n"
|
|
"ATOM 291 C ??? 1 3.795 -11.615 3.565\n"
|
|
"ATOM 292 C ??? 1 2.647 -12.603 3.423\n"
|
|
"ATOM 293 N ??? 1 1.244 -12.133 3.536\n"
|
|
"ATOM 294 C ??? 1 0.427 -12.102 2.410\n"
|
|
"ATOM 295 O ??? 1 0.835 -12.492 1.323\n"
|
|
"ATOM 296 N ??? 1 -0.850 -11.713 2.533\n"
|
|
"ATOM 297 C ??? 1 -1.391 -11.421 3.723\n"
|
|
"ATOM 298 N ??? 1 -2.628 -10.831 3.762\n"
|
|
"ATOM 299 C ??? 1 -0.649 -11.574 4.913\n"
|
|
"ATOM 300 C ??? 1 0.708 -11.938 4.796\n"
|
|
"ATOM 301 P ??? 1 6.336 -10.366 5.128\n"
|
|
"ATOM 302 O ??? 1 5.449 -9.428 5.909\n"
|
|
"ATOM 303 O ??? 1 7.745 -10.482 5.620\n"
|
|
"ATOM 304 O ??? 1 6.290 -10.020 3.569\n"
|
|
"ATOM 305 C ??? 1 7.055 -10.811 2.615\n"
|
|
"ATOM 306 C ??? 1 6.734 -10.308 1.217\n"
|
|
"ATOM 307 O ??? 1 5.297 -10.192 1.100\n"
|
|
"ATOM 308 C ??? 1 7.286 -8.975 0.718\n"
|
|
"ATOM 309 O ??? 1 7.393 -8.945 -0.714\n"
|
|
"ATOM 310 C ??? 1 6.225 -7.973 1.221\n"
|
|
"ATOM 311 C ??? 1 4.974 -8.794 0.845\n"
|
|
"ATOM 312 N ??? 1 3.773 -8.455 1.602\n"
|
|
"ATOM 313 C ??? 1 3.640 -7.981 2.890\n"
|
|
"ATOM 314 N ??? 1 2.384 -7.801 3.240\n"
|
|
"ATOM 315 C ??? 1 1.667 -8.192 2.129\n"
|
|
"ATOM 316 C ??? 1 0.216 -8.383 1.898\n"
|
|
"ATOM 317 O ??? 1 -0.692 -8.327 2.724\n"
|
|
"ATOM 318 N ??? 1 -0.115 -8.589 0.569\n"
|
|
"ATOM 319 C ??? 1 0.807 -8.696 -0.461\n"
|
|
"ATOM 320 N ??? 1 0.345 -8.866 -1.749\n"
|
|
"ATOM 321 N ??? 1 2.149 -8.691 -0.209\n"
|
|
"ATOM 322 C ??? 1 2.524 -8.455 1.086\n"
|
|
"ATOM 323 P ??? 1 7.575 -7.564 -1.471\n"
|
|
"ATOM 324 O ??? 1 7.955 -6.449 -0.479\n"
|
|
"ATOM 325 O ??? 1 8.741 -7.728 -2.458\n"
|
|
"ATOM 326 O ??? 1 6.254 -7.373 -2.307\n"
|
|
"ATOM 327 C ??? 1 6.024 -8.272 -3.442\n"
|
|
"ATOM 328 C ??? 1 5.019 -7.727 -4.455\n"
|
|
"ATOM 329 O ??? 1 3.633 -7.467 -4.002\n"
|
|
"ATOM 330 C ??? 1 5.448 -6.462 -5.147\n"
|
|
"ATOM 331 O ??? 1 5.043 -6.461 -6.529\n"
|
|
"ATOM 332 C ??? 1 4.765 -5.380 -4.322\n"
|
|
"ATOM 333 C ??? 1 3.522 -6.055 -3.759\n"
|
|
"ATOM 334 N ??? 1 3.349 -5.765 -2.284\n"
|
|
"ATOM 335 C ??? 1 4.280 -5.485 -1.291\n"
|
|
"ATOM 336 N ??? 1 3.718 -5.218 -0.101\n"
|
|
"ATOM 337 C ??? 1 2.389 -5.311 -0.337\n"
|
|
"ATOM 338 C ??? 1 1.210 -5.068 0.470\n"
|
|
"ATOM 339 N ??? 1 1.297 -4.554 1.713\n"
|
|
"ATOM 340 N ??? 1 -0.018 -5.382 -0.038\n"
|
|
"ATOM 341 C ??? 1 -0.107 -5.816 -1.309\n"
|
|
"ATOM 342 N ??? 1 0.900 -5.988 -2.198\n"
|
|
"ATOM 343 C ??? 1 2.136 -5.713 -1.640\n"
|
|
"ATOM 344 P ??? 1 4.958 -5.104 -7.365\n"
|
|
"ATOM 345 O ??? 1 5.978 -4.099 -6.859\n"
|
|
"ATOM 346 O ??? 1 5.021 -5.615 -8.756\n"
|
|
"ATOM 347 O ??? 1 3.560 -4.533 -7.033\n"
|
|
"ATOM 348 C ??? 1 2.362 -5.321 -7.154\n"
|
|
"ATOM 349 C ??? 1 1.273 -4.376 -6.720\n"
|
|
"ATOM 350 O ??? 1 1.389 -4.141 -5.316\n"
|
|
"ATOM 351 C ??? 1 1.322 -2.993 -7.366\n"
|
|
"ATOM 352 O ??? 1 0.329 -2.831 -8.391\n"
|
|
"ATOM 353 C ??? 1 1.333 -1.991 -6.194\n"
|
|
"ATOM 354 C ??? 1 0.897 -2.852 -5.006\n"
|
|
"ATOM 355 N ??? 1 1.537 -2.528 -3.709\n"
|
|
"ATOM 356 C ??? 1 2.863 -2.388 -3.374\n"
|
|
"ATOM 357 N ??? 1 3.059 -2.100 -2.081\n"
|
|
"ATOM 358 C ??? 1 1.825 -2.100 -1.562\n"
|
|
"ATOM 359 C ??? 1 1.312 -1.785 -0.242\n"
|
|
"ATOM 360 N ??? 1 2.105 -1.419 0.792\n"
|
|
"ATOM 361 N ??? 1 -0.035 -1.681 -0.088\n"
|
|
"ATOM 362 C ??? 1 -0.863 -1.975 -1.112\n"
|
|
"ATOM 363 N ??? 1 -0.516 -2.341 -2.360\n"
|
|
"ATOM 364 C ??? 1 0.871 -2.352 -2.537\n"
|
|
"ATOM 365 P ??? 1 0.096 -1.455 -9.141\n"
|
|
"ATOM 366 O ??? 1 1.403 -0.827 -9.454\n"
|
|
"ATOM 367 O ??? 1 -0.784 -1.681 -10.328\n"
|
|
"ATOM 368 O ??? 1 -0.708 -0.618 -8.042\n"
|
|
"ATOM 369 C ??? 1 -2.026 -1.063 -7.621\n"
|
|
"ATOM 370 C ??? 1 -2.460 -0.283 -6.398\n"
|
|
"ATOM 371 O ??? 1 -1.482 -0.424 -5.323\n"
|
|
"ATOM 372 C ??? 1 -2.702 1.209 -6.627\n"
|
|
"ATOM 373 O ??? 1 -4.034 1.463 -6.980\n"
|
|
"ATOM 374 C ??? 1 -2.262 1.804 -5.316\n"
|
|
"ATOM 375 C ??? 1 -1.039 0.909 -5.075\n"
|
|
"ATOM 376 N ??? 1 -0.210 0.993 -3.836\n"
|
|
"ATOM 377 C ??? 1 -0.736 1.017 -2.546\n"
|
|
"ATOM 378 O ??? 1 -1.957 0.851 -2.314\n"
|
|
"ATOM 379 N ??? 1 0.164 1.108 -1.498\n"
|
|
"ATOM 380 C ??? 1 1.538 1.199 -1.677\n"
|
|
"ATOM 381 O ??? 1 2.250 1.226 -0.672\n"
|
|
"ATOM 382 C ??? 1 2.054 1.179 -2.992\n"
|
|
"ATOM 383 C ??? 1 3.521 1.367 -3.242\n"
|
|
"ATOM 384 C ??? 1 1.153 1.065 -4.071\n"
|
|
"ATOM 385 P ??? 1 -4.609 2.928 -7.269\n"
|
|
"ATOM 386 O ??? 1 -3.623 3.841 -7.848\n"
|
|
"ATOM 387 O ??? 1 -5.862 2.588 -8.032\n"
|
|
"ATOM 388 O ??? 1 -4.884 3.503 -5.838\n"
|
|
"ATOM 389 C ??? 1 -5.822 2.805 -4.954\n"
|
|
"ATOM 390 C ??? 1 -5.829 3.570 -3.680\n"
|
|
"ATOM 391 O ??? 1 -4.506 3.511 -3.227\n"
|
|
"ATOM 392 C ??? 1 -6.172 5.046 -3.735\n"
|
|
"ATOM 393 O ??? 1 -7.441 5.291 -3.123\n"
|
|
"ATOM 394 C ??? 1 -5.006 5.747 -3.052\n"
|
|
"ATOM 395 C ??? 1 -4.274 4.597 -2.370\n"
|
|
"ATOM 396 N ??? 1 -2.767 4.703 -2.324\n"
|
|
"ATOM 397 C ??? 1 -2.085 4.842 -1.117\n"
|
|
"ATOM 398 O ??? 1 -2.678 5.024 -0.043\n"
|
|
"ATOM 399 N ??? 1 -0.697 4.808 -1.172\n"
|
|
"ATOM 400 C ??? 1 0.014 4.669 -2.366\n"
|
|
"ATOM 401 O ??? 1 1.237 4.636 -2.312\n"
|
|
"ATOM 402 C ??? 1 -0.682 4.595 -3.576\n"
|
|
"ATOM 403 C ??? 1 0.027 4.511 -4.924\n"
|
|
"ATOM 404 C ??? 1 -2.079 4.607 -3.526\n"
|
|
"ATOM 405 P ??? 1 -8.018 6.766 -2.948\n"
|
|
"ATOM 406 O ??? 1 -7.635 7.566 -4.152\n"
|
|
"ATOM 407 O ??? 1 -9.476 6.706 -2.680\n"
|
|
"ATOM 408 O ??? 1 -7.320 7.281 -1.652\n"
|
|
"ATOM 409 C ??? 1 -7.634 6.745 -0.332\n"
|
|
"ATOM 410 C ??? 1 -6.740 7.536 0.578\n"
|
|
"ATOM 411 O ??? 1 -5.356 7.300 0.129\n"
|
|
"ATOM 412 C ??? 1 -6.992 9.072 0.483\n"
|
|
"ATOM 413 O ??? 1 -7.500 9.642 1.681\n"
|
|
"ATOM 414 C ??? 1 -5.648 9.640 0.010\n"
|
|
"ATOM 415 C ??? 1 -4.683 8.515 0.475\n"
|
|
"ATOM 416 N ??? 1 -3.379 8.489 -0.149\n"
|
|
"ATOM 417 C ??? 1 -2.166 8.504 0.541\n"
|
|
"ATOM 418 O ??? 1 -2.158 8.517 1.779\n"
|
|
"ATOM 419 N ??? 1 -1.010 8.423 -0.184\n"
|
|
"ATOM 420 C ??? 1 -1.042 8.316 -1.562\n"
|
|
"ATOM 421 N ??? 1 0.083 8.179 -2.370\n"
|
|
"ATOM 422 C ??? 1 -2.249 8.284 -2.244\n"
|
|
"ATOM 423 C ??? 1 -3.426 8.372 -1.520\n"
|
|
"ATOM 424 P ??? 1 -8.072 11.149 1.769\n"
|
|
"ATOM 425 O ??? 1 -8.359 11.946 0.569\n"
|
|
"ATOM 426 O ??? 1 -9.253 11.131 2.697\n"
|
|
"ATOM 427 O ??? 1 -6.842 11.901 2.427\n"
|
|
"ATOM 428 C ??? 1 -6.195 11.442 3.679\n"
|
|
"ATOM 429 C ??? 1 -4.912 12.282 3.817\n"
|
|
"ATOM 430 O ??? 1 -3.876 11.994 2.873\n"
|
|
"ATOM 431 C ??? 1 -5.090 13.728 3.629\n"
|
|
"ATOM 432 O ??? 1 -4.492 14.502 4.643\n"
|
|
"ATOM 433 C ??? 1 -4.542 14.026 2.249\n"
|
|
"ATOM 434 C ??? 1 -3.391 13.126 2.230\n"
|
|
"ATOM 435 N ??? 1 -2.856 12.707 0.897\n"
|
|
"ATOM 436 C ??? 1 -3.473 12.442 -0.319\n"
|
|
"ATOM 437 N ??? 1 -2.637 12.015 -1.293\n"
|
|
"ATOM 438 C ??? 1 -1.436 12.007 -0.688\n"
|
|
"ATOM 439 C ??? 1 -0.127 11.608 -1.179\n"
|
|
"ATOM 440 O ??? 1 0.172 11.212 -2.291\n"
|
|
"ATOM 441 N ??? 1 0.874 11.683 -0.204\n"
|
|
"ATOM 442 C ??? 1 0.686 12.119 1.100\n"
|
|
"ATOM 443 N ??? 1 1.749 12.103 1.939\n"
|
|
"ATOM 444 N ??? 1 -0.519 12.555 1.528\n"
|
|
"ATOM 445 C ??? 1 -1.544 12.446 0.633\n"
|
|
"ATOM 446 P ??? 1 -5.127 15.894 4.858\n"
|
|
"ATOM 447 O ??? 1 -5.425 16.629 3.561\n"
|
|
"ATOM 448 O ??? 1 -6.250 15.527 5.754\n"
|
|
"ATOM 449 O ??? 1 -4.002 16.793 5.584\n"
|
|
"ATOM 450 C ??? 1 -3.238 16.255 6.678\n"
|
|
"ATOM 451 C ??? 1 -1.830 16.039 6.216\n"
|
|
"ATOM 452 O ??? 1 -1.871 15.509 4.883\n"
|
|
"ATOM 453 C ??? 1 -0.873 17.253 6.173\n"
|
|
"ATOM 454 O ??? 1 -0.153 17.520 7.416\n"
|
|
"ATOM 455 C ??? 1 0.090 16.942 5.027\n"
|
|
"ATOM 456 C ??? 1 -0.595 15.819 4.260\n"
|
|
"ATOM 457 N ??? 1 -0.730 16.057 2.785\n"
|
|
"ATOM 458 C ??? 1 0.227 15.578 1.903\n"
|
|
"ATOM 459 O ??? 1 1.293 15.046 2.291\n"
|
|
"ATOM 460 N ??? 1 -0.055 15.614 0.600\n"
|
|
"ATOM 461 C ??? 1 -1.197 16.106 0.107\n"
|
|
"ATOM 462 N ??? 1 -1.457 15.971 -1.213\n"
|
|
"ATOM 463 C ??? 1 -2.157 16.670 0.937\n"
|
|
"ATOM 464 C ??? 1 -1.890 16.634 2.320\n"
|
|
"ATOM 465 P ??? 1 0.085 19.035 7.891\n"
|
|
"ATOM 466 O ??? 1 -1.103 19.918 7.465\n"
|
|
"ATOM 467 O ??? 1 0.455 19.118 9.333\n"
|
|
"ATOM 468 O ??? 1 1.304 19.503 6.967\n"
|
|
"ATOM 469 C ??? 1 2.588 19.092 7.215\n"
|
|
"ATOM 470 C ??? 1 3.346 19.369 5.986\n"
|
|
"ATOM 471 O ??? 1 2.968 18.509 4.924\n"
|
|
"ATOM 472 C ??? 1 3.325 20.751 5.383\n"
|
|
"ATOM 473 O ??? 1 3.907 21.749 6.266\n"
|
|
"ATOM 474 C ??? 1 4.203 20.393 4.162\n"
|
|
"ATOM 475 C ??? 1 3.516 19.074 3.711\n"
|
|
"ATOM 476 N ??? 1 2.407 19.227 2.697\n"
|
|
"ATOM 477 C ??? 1 1.165 19.783 2.799\n"
|
|
"ATOM 478 N ??? 1 0.472 19.784 1.639\n"
|
|
"ATOM 479 C ??? 1 1.290 19.206 0.763\n"
|
|
"ATOM 480 C ??? 1 1.097 18.852 -0.624\n"
|
|
"ATOM 481 O ??? 1 0.123 18.893 -1.321\n"
|
|
"ATOM 482 N ??? 1 2.227 18.334 -1.206\n"
|
|
"ATOM 483 C ??? 1 3.438 18.092 -0.570\n"
|
|
"ATOM 484 N ??? 1 4.500 17.628 -1.280\n"
|
|
"ATOM 485 N ??? 1 3.571 18.322 0.734\n"
|
|
"ATOM 486 C ??? 1 2.483 18.897 1.373\n"
|
|
"CONECT 1 2\n"
|
|
"CONECT 2 1 3\n"
|
|
"CONECT 3 2 4 5\n"
|
|
"CONECT 4 3 8\n"
|
|
"CONECT 5 3 6 7\n"
|
|
"CONECT 6 5 17\n"
|
|
"CONECT 7 5 8\n"
|
|
"CONECT 8 4 7 9\n"
|
|
"CONECT 9 8 10 16\n"
|
|
"CONECT 10 9 11 12\n"
|
|
"CONECT 11 10\n"
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"CONECT 12 10 13\n"
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"CONECT 13 12 14 15\n"
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"CONECT 14 13\n"
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"CONECT 15 13 16\n"
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"CONECT 16 9 15\n"
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"CONECT 17 6 18 19 20\n"
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"CONECT 18 17\n"
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"CONECT 19 17\n"
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"CONECT 20 17 21\n"
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"CONECT 21 20 22\n"
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"CONECT 22 21 23 24\n"
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"CONECT 23 22 27\n"
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"CONECT 24 22 25 26\n"
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"CONECT 25 24 39\n"
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"CONECT 26 24 27\n"
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"CONECT 27 23 26 28\n"
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"CONECT 28 27 29 38\n"
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"CONECT 29 28 30\n"
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"CONECT 30 29 31\n"
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"CONECT 31 30 32 38\n"
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"CONECT 32 31 33 34\n"
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"CONECT 33 32\n"
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"CONECT 34 32 35\n"
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"CONECT 35 34 36 37\n"
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"CONECT 36 35\n"
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"CONECT 37 35 38\n"
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"CONECT 38 28 31 37\n"
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"CONECT 39 25 40 41 42\n"
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"CONECT 40 39\n"
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"CONECT 41 39\n"
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"CONECT 42 39 43\n"
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"CONECT 43 42 44\n"
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"CONECT 44 43 45 46\n"
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"CONECT 45 44 49\n"
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"CONECT 46 44 47 48\n"
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"CONECT 47 46 58\n"
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"CONECT 48 46 49\n"
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"CONECT 49 45 48 50\n"
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"CONECT 50 49 51 57\n"
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"CONECT 51 50 52 53\n"
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"CONECT 52 51\n"
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"CONECT 53 51 54\n"
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"CONECT 54 53 55 56\n"
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"CONECT 55 54\n"
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"CONECT 56 54 57\n"
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"CONECT 57 50 56\n"
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"CONECT 58 47 59 60 61\n"
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"CONECT 59 58\n"
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"CONECT 60 58\n"
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"CONECT 61 58 62\n"
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"CONECT 62 61 63\n"
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"CONECT 63 62 64 65\n"
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"CONECT 64 63 68\n"
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"CONECT 65 63 66 67\n"
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"CONECT 66 65 80\n"
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"CONECT 67 65 68\n"
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"CONECT 68 64 67 69\n"
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"CONECT 69 68 70 79\n"
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"CONECT 70 69 71\n"
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"CONECT 71 70 72\n"
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"CONECT 72 71 73 79\n"
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"CONECT 73 72 74 75\n"
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"CONECT 74 73\n"
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"CONECT 75 73 76\n"
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"CONECT 76 75 77 78\n"
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"CONECT 77 76\n"
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"CONECT 78 76 79\n"
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"CONECT 79 69 72 78\n"
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"CONECT 80 66 81 82 83\n"
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"CONECT 81 80\n"
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"CONECT 82 80\n"
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"CONECT 83 80 84\n"
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"CONECT 84 83 85\n"
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"CONECT 85 84 86 87\n"
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"CONECT 86 85 90\n"
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"CONECT 87 85 88 89\n"
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"CONECT 88 87 101\n"
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"CONECT 89 87 90\n"
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"CONECT 90 86 89 91\n"
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"CONECT 91 90 92 100\n"
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"CONECT 92 91 93\n"
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"CONECT 93 92 94\n"
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"CONECT 94 93 95 100\n"
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"CONECT 95 94 96 97\n"
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"CONECT 96 95\n"
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"CONECT 97 95 98\n"
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"CONECT 98 97 99\n"
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"CONECT 99 98 100\n"
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"CONECT 100 91 94 99\n"
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"CONECT 101 88 102 103 104\n"
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"CONECT 102 101\n"
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"CONECT 103 101\n"
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"CONECT 104 101 105\n"
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"CONECT 105 104 106\n"
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"CONECT 106 105 107 108\n"
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"CONECT 107 106 111\n"
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"CONECT 108 106 109 110\n"
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"CONECT 109 108 122\n"
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"CONECT 110 108 111\n"
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"CONECT 111 107 110 112\n"
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"CONECT 112 111 113 121\n"
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"CONECT 113 112 114\n"
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"CONECT 114 113 115\n"
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"CONECT 115 114 116 121\n"
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"CONECT 116 115 117 118\n"
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"CONECT 117 116\n"
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"CONECT 118 116 119\n"
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"CONECT 119 118 120\n"
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"CONECT 120 119 121\n"
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"CONECT 121 112 115 120\n"
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"CONECT 122 109 123 124 125\n"
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"CONECT 123 122\n"
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"CONECT 124 122\n"
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"CONECT 125 122 126\n"
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"CONECT 126 125 127\n"
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"CONECT 127 126 128 129\n"
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"CONECT 128 127 132\n"
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"CONECT 129 127 130 131\n"
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"CONECT 130 129 142\n"
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"CONECT 131 129 132\n"
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"CONECT 132 128 131 133\n"
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"CONECT 133 132 134 141\n"
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"CONECT 134 133 135 136\n"
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"CONECT 135 134\n"
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"CONECT 136 134 137\n"
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"CONECT 137 136 138 139\n"
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"CONECT 138 137\n"
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"CONECT 139 137 140 141\n"
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"CONECT 140 139\n"
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"CONECT 141 133 139\n"
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"CONECT 142 130 143 145\n"
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"CONECT 143 142\n"
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"CONECT 145 142 146\n"
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"CONECT 146 145 147\n"
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"CONECT 147 146 148 149\n"
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"CONECT 148 147 152\n"
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"CONECT 149 147 150 151\n"
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"CONECT 150 149 162\n"
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"CONECT 151 149 152\n"
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"CONECT 152 148 151 153\n"
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"CONECT 153 152 154 161\n"
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"CONECT 154 153 155 156\n"
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"CONECT 155 154\n"
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"CONECT 156 154 157\n"
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"CONECT 157 156 158 159\n"
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"CONECT 158 157\n"
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"CONECT 159 157 160 161\n"
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"CONECT 160 159\n"
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"CONECT 161 153 159\n"
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"CONECT 162 150 163 164 165\n"
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"CONECT 163 162\n"
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"CONECT 164 162\n"
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"CONECT 165 162 166\n"
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"CONECT 166 165 167\n"
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"CONECT 167 166 168 169\n"
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"CONECT 168 167 172\n"
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"CONECT 169 167 170 171\n"
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"CONECT 170 169 181\n"
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"CONECT 171 169 172\n"
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"CONECT 172 168 171 173\n"
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"CONECT 173 172 174 180\n"
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"CONECT 174 173 175 176\n"
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"CONECT 175 174\n"
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"CONECT 176 174 177\n"
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"CONECT 177 176 178 179\n"
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"CONECT 178 177\n"
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"CONECT 179 177 180\n"
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"CONECT 180 173 179\n"
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"CONECT 181 170 182 183 184\n"
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"CONECT 182 181\n"
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"CONECT 183 181\n"
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"CONECT 184 181 185\n"
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"CONECT 185 184 186\n"
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"CONECT 186 185 187 188\n"
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"CONECT 187 186 191\n"
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"CONECT 188 186 189 190\n"
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"CONECT 189 188 203\n"
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"CONECT 190 188 191\n"
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"CONECT 191 187 190 192\n"
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"CONECT 192 191 193 202\n"
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"CONECT 193 192 194\n"
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"CONECT 194 193 195\n"
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"CONECT 195 194 196 202\n"
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"CONECT 196 195 197 198\n"
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"CONECT 197 196\n"
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"CONECT 198 196 199\n"
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"CONECT 199 198 200 201\n"
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"CONECT 200 199\n"
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"CONECT 201 199 202\n"
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"CONECT 202 192 195 201\n"
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"CONECT 203 189 204 205 206\n"
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"CONECT 204 203\n"
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"CONECT 205 203\n"
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"CONECT 206 203 207\n"
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"CONECT 207 206 208\n"
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"CONECT 208 207 209 210\n"
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"CONECT 209 208 213\n"
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"CONECT 210 208 211 212\n"
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"CONECT 211 210 222\n"
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"CONECT 212 210 213\n"
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"CONECT 213 209 212 214\n"
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"CONECT 214 213 215 221\n"
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"CONECT 215 214 216 217\n"
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"CONECT 216 215\n"
|
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"CONECT 217 215 218\n"
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"CONECT 218 217 219 220\n"
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"CONECT 219 218\n"
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"CONECT 220 218 221\n"
|
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"CONECT 221 214 220\n"
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"CONECT 222 211 223 224 225\n"
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"CONECT 223 222\n"
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"CONECT 224 222\n"
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"CONECT 225 222 226\n"
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"CONECT 226 225 227\n"
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"CONECT 227 226 228 229\n"
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"CONECT 228 227 232\n"
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"CONECT 229 227 230 231\n"
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"CONECT 230 229\n"
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"CONECT 231 229 232\n"
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"CONECT 232 228 231 233\n"
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"CONECT 233 232 234 243\n"
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"CONECT 234 233 235\n"
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"CONECT 235 234 236\n"
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"CONECT 236 235 237 243\n"
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"CONECT 237 236 238 239\n"
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"CONECT 238 237\n"
|
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"CONECT 239 237 240\n"
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"CONECT 240 239 241 242\n"
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"CONECT 241 240\n"
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"CONECT 242 240 243\n"
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"CONECT 243 233 236 242\n"
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"CONECT 244 245\n"
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"CONECT 245 244 246\n"
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"CONECT 246 245 247 248\n"
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"CONECT 247 246 251\n"
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"CONECT 248 246 249 250\n"
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"CONECT 249 248 260\n"
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"CONECT 250 248 251\n"
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"CONECT 251 247 250 252\n"
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"CONECT 252 251 253 259\n"
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"CONECT 253 252 254 255\n"
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"CONECT 254 253\n"
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"CONECT 255 253 256\n"
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"CONECT 256 255 257 258\n"
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"CONECT 257 256\n"
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"CONECT 258 256 259\n"
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"CONECT 259 252 258\n"
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"CONECT 260 249 261 262 263\n"
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"CONECT 261 260\n"
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"CONECT 262 260\n"
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"CONECT 263 260 264\n"
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"CONECT 264 263 265\n"
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"CONECT 265 264 266 267\n"
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"CONECT 266 265 270\n"
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"CONECT 267 265 268 269\n"
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"CONECT 268 267 282\n"
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"CONECT 269 267 270\n"
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"CONECT 270 266 269 271\n"
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"CONECT 271 270 272 281\n"
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"CONECT 272 271 273\n"
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"CONECT 273 272 274\n"
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"CONECT 274 273 275 281\n"
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"CONECT 275 274 276 277\n"
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"CONECT 276 275\n"
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"CONECT 277 275 278\n"
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"CONECT 278 277 279 280\n"
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"CONECT 279 278\n"
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"CONECT 280 278 281\n"
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"CONECT 281 271 274 280\n"
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"CONECT 282 268 283 284 285\n"
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"CONECT 283 282\n"
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"CONECT 284 282\n"
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"CONECT 285 282 286\n"
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"CONECT 286 285 287\n"
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"CONECT 287 286 288 289\n"
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"CONECT 288 287 292\n"
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"CONECT 289 287 290 291\n"
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"CONECT 290 289 301\n"
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"CONECT 291 289 292\n"
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"CONECT 292 288 291 293\n"
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"CONECT 293 292 294 300\n"
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"CONECT 294 293 295 296\n"
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"CONECT 295 294\n"
|
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"CONECT 296 294 297\n"
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"CONECT 297 296 298 299\n"
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"CONECT 298 297\n"
|
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"CONECT 299 297 300\n"
|
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"CONECT 300 293 299\n"
|
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"CONECT 301 290 302 303 304\n"
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"CONECT 302 301\n"
|
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"CONECT 303 301\n"
|
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"CONECT 304 301 305\n"
|
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"CONECT 305 304 306\n"
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"CONECT 306 305 307 308\n"
|
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"CONECT 307 306 311\n"
|
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"CONECT 308 306 309 310\n"
|
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"CONECT 309 308 323\n"
|
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"CONECT 310 308 311\n"
|
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"CONECT 311 307 310 312\n"
|
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"CONECT 312 311 313 322\n"
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"CONECT 313 312 314\n"
|
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"CONECT 314 313 315\n"
|
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"CONECT 315 314 316 322\n"
|
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"CONECT 316 315 317 318\n"
|
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"CONECT 317 316\n"
|
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"CONECT 318 316 319\n"
|
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"CONECT 319 318 320 321\n"
|
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"CONECT 320 319\n"
|
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"CONECT 321 319 322\n"
|
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"CONECT 322 312 315 321\n"
|
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"CONECT 323 309 324 325 326\n"
|
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"CONECT 324 323\n"
|
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"CONECT 325 323\n"
|
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"CONECT 326 323 327\n"
|
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"CONECT 327 326 328\n"
|
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"CONECT 328 327 329 330\n"
|
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"CONECT 329 328 333\n"
|
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"CONECT 330 328 331 332\n"
|
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"CONECT 331 330 344\n"
|
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"CONECT 332 330 333\n"
|
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"CONECT 333 329 332 334\n"
|
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"CONECT 334 333 335 343\n"
|
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"CONECT 335 334 336\n"
|
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"CONECT 336 335 337\n"
|
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"CONECT 337 336 338 343\n"
|
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"CONECT 338 337 339 340\n"
|
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"CONECT 339 338\n"
|
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"CONECT 340 338 341\n"
|
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"CONECT 341 340 342\n"
|
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"CONECT 342 341 343\n"
|
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"CONECT 343 334 337 342\n"
|
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"CONECT 344 331 345 346 347\n"
|
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"CONECT 345 344\n"
|
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"CONECT 346 344\n"
|
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"CONECT 347 344 348\n"
|
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"CONECT 348 347 349\n"
|
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"CONECT 349 348 350 351\n"
|
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"CONECT 350 349 354\n"
|
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"CONECT 351 349 352 353\n"
|
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"CONECT 352 351 365\n"
|
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"CONECT 353 351 354\n"
|
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"CONECT 354 350 353 355\n"
|
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"CONECT 355 354 356 364\n"
|
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"CONECT 356 355 357\n"
|
|
"CONECT 357 356 358\n"
|
|
"CONECT 358 357 359 364\n"
|
|
"CONECT 359 358 360 361\n"
|
|
"CONECT 360 359\n"
|
|
"CONECT 361 359 362\n"
|
|
"CONECT 362 361 363\n"
|
|
"CONECT 363 362 364\n"
|
|
"CONECT 364 355 358 363\n"
|
|
"CONECT 365 352 366 367 368\n"
|
|
"CONECT 366 365\n"
|
|
"CONECT 367 365\n"
|
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"CONECT 368 365 369\n"
|
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"CONECT 369 368 370\n"
|
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"CONECT 370 369 371 372\n"
|
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"CONECT 371 370 375\n"
|
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"CONECT 372 370 373 374\n"
|
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"CONECT 373 372 385\n"
|
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"CONECT 374 372 375\n"
|
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"CONECT 375 371 374 376\n"
|
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"CONECT 376 375 377 384\n"
|
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"CONECT 377 376 378 379\n"
|
|
"CONECT 378 377\n"
|
|
"CONECT 379 377 380\n"
|
|
"CONECT 380 379 381 382\n"
|
|
"CONECT 381 380\n"
|
|
"CONECT 382 380 383 384\n"
|
|
"CONECT 383 382\n"
|
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"CONECT 384 376 382\n"
|
|
"CONECT 385 373 386 387 388\n"
|
|
"CONECT 386 385\n"
|
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"CONECT 387 385\n"
|
|
"CONECT 388 385 389\n"
|
|
"CONECT 389 388 390\n"
|
|
"CONECT 390 389 391 392\n"
|
|
"CONECT 391 390 395\n"
|
|
"CONECT 392 390 393 394\n"
|
|
"CONECT 393 392 405\n"
|
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"CONECT 394 392 395\n"
|
|
"CONECT 395 391 394 396\n"
|
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"CONECT 396 395 397 404\n"
|
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"CONECT 397 396 398 399\n"
|
|
"CONECT 398 397\n"
|
|
"CONECT 399 397 400\n"
|
|
"CONECT 400 399 401 402\n"
|
|
"CONECT 401 400\n"
|
|
"CONECT 402 400 403 404\n"
|
|
"CONECT 403 402\n"
|
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"CONECT 404 396 402\n"
|
|
"CONECT 405 393 406 407 408\n"
|
|
"CONECT 406 405\n"
|
|
"CONECT 407 405\n"
|
|
"CONECT 408 405 409\n"
|
|
"CONECT 409 408 410\n"
|
|
"CONECT 410 409 411 412\n"
|
|
"CONECT 411 410 415\n"
|
|
"CONECT 412 410 413 414\n"
|
|
"CONECT 413 412 424\n"
|
|
"CONECT 414 412 415\n"
|
|
"CONECT 415 411 414 416\n"
|
|
"CONECT 416 415 417 423\n"
|
|
"CONECT 417 416 418 419\n"
|
|
"CONECT 418 417\n"
|
|
"CONECT 419 417 420\n"
|
|
"CONECT 420 419 421 422\n"
|
|
"CONECT 421 420\n"
|
|
"CONECT 422 420 423\n"
|
|
"CONECT 423 416 422\n"
|
|
"CONECT 424 413 425 426 427\n"
|
|
"CONECT 425 424\n"
|
|
"CONECT 426 424\n"
|
|
"CONECT 427 424 428\n"
|
|
"CONECT 428 427 429\n"
|
|
"CONECT 429 428 430 431\n"
|
|
"CONECT 430 429 434\n"
|
|
"CONECT 431 429 432 433\n"
|
|
"CONECT 432 431 446\n"
|
|
"CONECT 433 431 434\n"
|
|
"CONECT 434 430 433 435\n"
|
|
"CONECT 435 434 436 445\n"
|
|
"CONECT 436 435 437\n"
|
|
"CONECT 437 436 438\n"
|
|
"CONECT 438 437 439 445\n"
|
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"CONECT 439 438 440 441\n"
|
|
"CONECT 440 439\n"
|
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"CONECT 441 439 442\n"
|
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"CONECT 442 441 443 444\n"
|
|
"CONECT 443 442\n"
|
|
"CONECT 444 442 445\n"
|
|
"CONECT 445 435 438 444\n"
|
|
"CONECT 446 432 447 448 449\n"
|
|
"CONECT 447 446\n"
|
|
"CONECT 448 446\n"
|
|
"CONECT 449 446 450\n"
|
|
"CONECT 450 449 451\n"
|
|
"CONECT 451 450 452 453\n"
|
|
"CONECT 452 451 456\n"
|
|
"CONECT 453 451 454 455\n"
|
|
"CONECT 454 453 465\n"
|
|
"CONECT 455 453 456\n"
|
|
"CONECT 456 452 455 457\n"
|
|
"CONECT 457 456 458 464\n"
|
|
"CONECT 458 457 459 460\n"
|
|
"CONECT 459 458\n"
|
|
"CONECT 460 458 461\n"
|
|
"CONECT 461 460 462 463\n"
|
|
"CONECT 462 461\n"
|
|
"CONECT 463 461 464\n"
|
|
"CONECT 464 457 463\n"
|
|
"CONECT 465 454 466 467 468\n"
|
|
"CONECT 466 465\n"
|
|
"CONECT 467 465\n"
|
|
"CONECT 468 465 469\n"
|
|
"CONECT 469 468 470\n"
|
|
"CONECT 470 469 471 472\n"
|
|
"CONECT 471 470 475\n"
|
|
"CONECT 472 470 473 474\n"
|
|
"CONECT 473 472\n"
|
|
"CONECT 474 472 475\n"
|
|
"CONECT 475 471 474 476\n"
|
|
"CONECT 476 475 477 486\n"
|
|
"CONECT 477 476 478\n"
|
|
"CONECT 478 477 479\n"
|
|
"CONECT 479 478 480 486\n"
|
|
"CONECT 480 479 481 482\n"
|
|
"CONECT 481 480\n"
|
|
"CONECT 482 480 483\n"
|
|
"CONECT 483 482 484 485\n"
|
|
"CONECT 484 483\n"
|
|
"CONECT 485 483 486\n"
|
|
"CONECT 486 476 479 485\n"
|
|
"END\n"
|
|
,
|
|
"HEADER Dodecahedrane\n"
|
|
"COMPND al3056\n"
|
|
"AUTHOR Created by Dave Woodcock at Okanagan University College\n"
|
|
"AUTHOR email:woodcock@okanagan.bc.ca\n"
|
|
"AUTHOR Date revised: Sun Sep 3 10:20:00 2000 GENERATED BY BABEL 1.6 \n"
|
|
"HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 2 C 1 1.540 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 3 C 1 2.016 1.465 0.000 1.00 0.00 \n"
|
|
"HETATM 4 C 1 0.771 2.369 0.000 1.00 0.00 \n"
|
|
"HETATM 5 C 1 -0.476 1.465 0.000 1.00 0.00 \n"
|
|
"HETATM 6 C 1 -0.476 -0.655 1.309 1.00 0.00 \n"
|
|
"HETATM 7 C 1 -1.246 0.404 2.118 1.00 0.00 \n"
|
|
"HETATM 8 C 1 -1.246 1.714 1.309 1.00 0.00 \n"
|
|
"HETATM 9 C 1 -0.476 2.774 2.119 1.00 0.00 \n"
|
|
"HETATM 10 C 1 0.770 3.179 1.310 1.00 0.00 \n"
|
|
"HETATM 11 C 1 2.016 2.774 2.120 1.00 0.00 \n"
|
|
"HETATM 12 C 1 2.786 1.715 1.310 1.00 0.00 \n"
|
|
"HETATM 13 C 1 2.785 0.405 2.120 1.00 0.00 \n"
|
|
"HETATM 14 C 1 2.016 -0.655 1.310 1.00 0.00 \n"
|
|
"HETATM 15 C 1 0.769 -1.059 2.118 1.00 0.00 \n"
|
|
"HETATM 16 C 1 0.770 -0.250 3.428 1.00 0.00 \n"
|
|
"HETATM 17 C 1 -0.476 0.655 3.428 1.00 0.00 \n"
|
|
"HETATM 18 C 1 2.015 0.656 3.429 1.00 0.00 \n"
|
|
"HETATM 19 C 1 0.000 2.119 3.428 1.00 0.00 \n"
|
|
"HETATM 20 C 1 1.539 2.119 3.428 1.00 0.00 \n"
|
|
"HETATM 21 H 1 -0.389 -0.536 -0.866 1.00 0.00 \n"
|
|
"HETATM 22 H 1 1.929 -0.535 -0.866 1.00 0.00 \n"
|
|
"HETATM 23 H 1 2.645 1.669 -0.866 1.00 0.00 \n"
|
|
"HETATM 24 H 1 0.771 3.031 -0.867 1.00 0.00 \n"
|
|
"HETATM 25 H 1 -1.105 1.670 -0.867 1.00 0.00 \n"
|
|
"HETATM 26 H 1 -1.105 -1.521 1.105 1.00 0.00 \n"
|
|
"HETATM 27 H 1 -2.264 0.073 2.321 1.00 0.00 \n"
|
|
"HETATM 28 H 1 -2.264 2.044 1.104 1.00 0.00 \n"
|
|
"HETATM 29 H 1 -1.105 3.639 2.324 1.00 0.00 \n"
|
|
"HETATM 30 H 1 0.771 4.249 1.105 1.00 0.00 \n"
|
|
"HETATM 31 H 1 2.645 3.640 2.327 1.00 0.00 \n"
|
|
"HETATM 32 H 1 3.804 2.046 1.106 1.00 0.00 \n"
|
|
"HETATM 33 H 1 3.803 0.073 2.325 1.00 0.00 \n"
|
|
"HETATM 34 H 1 2.645 -1.522 1.106 1.00 0.00 \n"
|
|
"HETATM 35 H 1 0.769 -2.130 2.322 1.00 0.00 \n"
|
|
"HETATM 36 H 1 0.771 -0.912 4.294 1.00 0.00 \n"
|
|
"HETATM 37 H 1 -1.106 0.451 4.294 1.00 0.00 \n"
|
|
"HETATM 38 H 1 2.644 0.453 4.295 1.00 0.00 \n"
|
|
"HETATM 39 H 1 -0.387 2.655 4.295 1.00 0.00 \n"
|
|
"HETATM 40 H 1 1.928 2.654 4.295 1.00 0.00 \n"
|
|
"CONECT 1 2 5 6 21\n"
|
|
"CONECT 2 1 3 14 22\n"
|
|
"CONECT 3 2 4 12 23\n"
|
|
"CONECT 4 3 5 10 24\n"
|
|
"CONECT 5 1 4 8 25\n"
|
|
"CONECT 6 1 7 15 26\n"
|
|
"CONECT 7 6 8 17 27\n"
|
|
"CONECT 8 5 7 9 28\n"
|
|
"CONECT 9 8 10 19 29\n"
|
|
"CONECT 10 4 9 11 30\n"
|
|
"CONECT 11 10 12 20 31\n"
|
|
"CONECT 12 3 11 13 32\n"
|
|
"CONECT 13 12 14 18 33\n"
|
|
"CONECT 14 2 13 15 34\n"
|
|
"CONECT 15 6 14 16 35\n"
|
|
"CONECT 16 15 17 18 36\n"
|
|
"CONECT 17 7 16 19 37\n"
|
|
"CONECT 18 13 16 20 38\n"
|
|
"CONECT 19 9 17 20 39\n"
|
|
"CONECT 20 11 18 19 40\n"
|
|
"CONECT 21 1\n"
|
|
"CONECT 22 2\n"
|
|
"CONECT 23 3\n"
|
|
"CONECT 24 4\n"
|
|
"CONECT 25 5\n"
|
|
"CONECT 26 6\n"
|
|
"CONECT 27 7\n"
|
|
"CONECT 28 8\n"
|
|
"CONECT 29 9\n"
|
|
"CONECT 30 10\n"
|
|
"CONECT 31 11\n"
|
|
"CONECT 32 12\n"
|
|
"CONECT 33 13\n"
|
|
"CONECT 34 14\n"
|
|
"CONECT 35 15\n"
|
|
"CONECT 36 16\n"
|
|
"CONECT 37 17\n"
|
|
"CONECT 38 18\n"
|
|
"CONECT 39 19\n"
|
|
"CONECT 40 20\n"
|
|
"MASTER 0 0 0 0 0 0 0 0 40 0 40 0\n"
|
|
"END\n"
|
|
,
|
|
"HEADER Tetrahydrocannabinol: Delta 9-THC, an hallucinogen\n"
|
|
"ATOM 1 O UNK 0 -1.791 -1.420 0.434\n"
|
|
"ATOM 2 C UNK 0 -0.536 -1.012 0.033\n"
|
|
"ATOM 3 C UNK 0 0.565 -1.346 0.828\n"
|
|
"ATOM 4 C UNK 0 1.855 -0.978 0.446\n"
|
|
"ATOM 5 C UNK 0 2.038 -0.295 -0.757\n"
|
|
"ATOM 6 C UNK 0 0.940 0.052 -1.556\n"
|
|
"ATOM 7 C UNK 0 -0.363 -0.272 -1.148\n"
|
|
"ATOM 8 C UNK 0 -1.599 0.113 -1.985\n"
|
|
"ATOM 9 C UNK 0 -1.568 1.523 -2.537\n"
|
|
"ATOM 10 C UNK 0 -2.681 2.231 -2.781\n"
|
|
"ATOM 11 C UNK 0 -4.068 1.708 -2.479\n"
|
|
"ATOM 12 C UNK 0 -4.085 0.222 -2.091\n"
|
|
"ATOM 13 C UNK 0 -2.892 -0.061 -1.162\n"
|
|
"ATOM 14 C UNK 0 -2.908 -1.421 -0.435\n"
|
|
"ATOM 15 O UNK 0 1.151 0.702 -2.747\n"
|
|
"ATOM 16 C UNK 0 -2.610 3.628 -3.338\n"
|
|
"ATOM 17 C UNK 0 -2.824 -2.642 -1.364\n"
|
|
"ATOM 18 C UNK 0 -4.125 -1.570 0.485\n"
|
|
"ATOM 19 C UNK 0 3.056 -1.332 1.325\n"
|
|
"ATOM 20 C UNK 0 3.365 -0.156 2.260\n"
|
|
"ATOM 21 C UNK 0 4.569 -0.467 3.158\n"
|
|
"ATOM 22 C UNK 0 4.872 0.726 4.074\n"
|
|
"ATOM 23 C UNK 0 6.079 0.425 4.969\n"
|
|
"ATOM 24 H UNK 0 0.400 -1.896 1.747\n"
|
|
"ATOM 25 H UNK 0 -1.626 -0.566 -2.849\n"
|
|
"ATOM 26 H UNK 0 -4.720 1.866 -3.352\n"
|
|
"ATOM 27 H UNK 0 -4.004 -0.399 -2.997\n"
|
|
"ATOM 28 H UNK 0 2.079 0.837 -2.898\n"
|
|
"ATOM 29 H UNK 0 -3.163 4.315 -2.681\n"
|
|
"ATOM 30 H UNK 0 -2.839 -3.562 -0.762\n"
|
|
"ATOM 31 H UNK 0 -3.995 -2.460 1.119\n"
|
|
"ATOM 32 H UNK 0 -4.210 -0.687 1.134\n"
|
|
"ATOM 33 H UNK 0 2.828 -2.232 1.917\n"
|
|
"ATOM 34 H UNK 0 2.480 0.048 2.884\n"
|
|
"ATOM 35 H UNK 0 4.349 -1.356 3.772\n"
|
|
"ATOM 36 H UNK 0 3.994 0.938 4.706\n"
|
|
"ATOM 37 H UNK 0 6.286 1.290 5.618\n"
|
|
"ATOM 38 H UNK 0 3.036 -0.022 -1.076\n"
|
|
"ATOM 39 H UNK 0 -0.602 1.973 -2.755\n"
|
|
"ATOM 40 H UNK 0 -5.037 -0.005 -1.590\n"
|
|
"ATOM 41 H UNK 0 -2.881 0.709 -0.374\n"
|
|
"ATOM 42 H UNK 0 -1.565 3.966 -3.407\n"
|
|
"ATOM 43 H UNK 0 -3.058 3.644 -4.342\n"
|
|
"ATOM 44 H UNK 0 -1.884 -2.619 -1.933\n"
|
|
"ATOM 45 H UNK 0 -3.674 -2.652 -2.061\n"
|
|
"ATOM 46 H UNK 0 -5.048 -1.683 -0.102\n"
|
|
"ATOM 47 H UNK 0 3.928 -1.546 0.687\n"
|
|
"ATOM 48 H UNK 0 3.578 0.739 1.654\n"
|
|
"ATOM 49 H UNK 0 5.449 -0.681 2.531\n"
|
|
"ATOM 50 H UNK 0 5.086 1.616 3.462\n"
|
|
"ATOM 51 H UNK 0 5.873 -0.453 5.600\n"
|
|
"ATOM 52 H UNK 0 6.967 0.224 4.351\n"
|
|
"ATOM 53 H UNK 0 -4.467 2.295 -1.638\n"
|
|
"CONECT 1 2 14\n"
|
|
"CONECT 2 1 3 7\n"
|
|
"CONECT 3 2 4 24\n"
|
|
"CONECT 4 3 5 19\n"
|
|
"CONECT 5 4 6 38\n"
|
|
"CONECT 6 5 7 15\n"
|
|
"CONECT 7 2 6 8\n"
|
|
"CONECT 8 7 9 13 25\n"
|
|
"CONECT 9 8 10 39\n"
|
|
"CONECT 10 9 11 16\n"
|
|
"CONECT 11 10 12 26 53\n"
|
|
"CONECT 12 11 27 40 13\n"
|
|
"CONECT 13 8 12 41 14\n"
|
|
"CONECT 14 1 13 17 18\n"
|
|
"CONECT 15 6 28\n"
|
|
"CONECT 16 10 29 42 43\n"
|
|
"CONECT 17 14 30 44 45\n"
|
|
"CONECT 18 14 31 32 46\n"
|
|
"CONECT 19 4 20 33 47\n"
|
|
"CONECT 20 19 21 34 48\n"
|
|
"CONECT 21 20 22 35 49\n"
|
|
"CONECT 22 21 23 36 50\n"
|
|
"CONECT 23 22 37 51 52\n"
|
|
"CONECT 24 3\n"
|
|
"CONECT 25 8\n"
|
|
"CONECT 26 11\n"
|
|
"CONECT 27 12\n"
|
|
"CONECT 28 15\n"
|
|
"CONECT 29 16\n"
|
|
"CONECT 30 17\n"
|
|
"CONECT 31 18\n"
|
|
"CONECT 32 18\n"
|
|
"CONECT 33 19\n"
|
|
"CONECT 34 20\n"
|
|
"CONECT 35 21\n"
|
|
"CONECT 36 22\n"
|
|
"CONECT 37 23\n"
|
|
"CONECT 38 5\n"
|
|
"CONECT 39 9\n"
|
|
"CONECT 40 12\n"
|
|
"CONECT 41 13\n"
|
|
"CONECT 42 16\n"
|
|
"CONECT 43 16\n"
|
|
"CONECT 44 17\n"
|
|
"CONECT 45 17\n"
|
|
"CONECT 46 18\n"
|
|
"CONECT 47 19\n"
|
|
"CONECT 48 20\n"
|
|
"CONECT 49 21\n"
|
|
"CONECT 50 22\n"
|
|
"CONECT 51 23\n"
|
|
"CONECT 52 23\n"
|
|
"CONECT 53 11\n"
|
|
,
|
|
"HEADER Trinitroglycerin: Dynamite, an explosive\n"
|
|
"COMPND jb09trin\n"
|
|
"AUTHOR Created by Dave Woodcock at Okanagan University College\n"
|
|
"AUTHOR email:woodcock@okanagan.bc.ca\n"
|
|
"AUTHOR Date revised: Tue Sep 19 21:46:02 2000 GENERATED BY BABEL 1.6 \n"
|
|
"HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 2 C 1 1.540 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 3 C 1 2.063 1.449 0.000 1.00 0.00 \n"
|
|
"HETATM 4 O 1 3.467 1.429 0.127 1.00 0.00 \n"
|
|
"HETATM 5 N 1 4.015 2.776 -0.152 1.00 0.00 \n"
|
|
"HETATM 6 O 1 4.998 3.268 0.635 1.00 0.00 \n"
|
|
"HETATM 7 O 1 3.773 3.351 -1.351 1.00 0.00 \n"
|
|
"HETATM 8 O 1 2.004 -0.755 1.098 1.00 0.00 \n"
|
|
"HETATM 9 N 1 2.641 -0.291 2.107 1.00 0.00 \n"
|
|
"HETATM 10 O 1 3.090 -1.154 3.047 1.00 0.00 \n"
|
|
"HETATM 11 O 1 2.879 1.030 2.268 1.00 0.00 \n"
|
|
"HETATM 12 O 1 -0.458 -1.330 -0.079 1.00 0.00 \n"
|
|
"HETATM 13 N 1 -1.911 -1.339 -0.361 1.00 0.00 \n"
|
|
"HETATM 14 O 1 -2.745 -2.029 0.450 1.00 0.00 \n"
|
|
"HETATM 15 O 1 -2.357 -0.902 -1.560 1.00 0.00 \n"
|
|
"HETATM 16 H 1 -0.365 0.561 -0.860 1.00 0.00 \n"
|
|
"HETATM 17 H 1 -0.369 0.458 0.918 1.00 0.00 \n"
|
|
"HETATM 18 H 1 1.886 -0.486 -0.912 1.00 0.00 \n"
|
|
"HETATM 19 H 1 1.620 2.013 0.821 1.00 0.00 \n"
|
|
"HETATM 20 H 1 1.793 1.925 -0.943 1.00 0.00 \n"
|
|
"CONECT 1 2 12 16 17\n"
|
|
"CONECT 2 1 3 8 18\n"
|
|
"CONECT 3 2 4 19 20\n"
|
|
"CONECT 4 3 5\n"
|
|
"CONECT 5 4 6 7\n"
|
|
"CONECT 6 5\n"
|
|
"CONECT 7 5\n"
|
|
"CONECT 8 2 9\n"
|
|
"CONECT 9 8 10 11\n"
|
|
"CONECT 10 9\n"
|
|
"CONECT 11 9\n"
|
|
"CONECT 12 1 13\n"
|
|
"CONECT 13 12 14 15\n"
|
|
"CONECT 14 13\n"
|
|
"CONECT 15 13\n"
|
|
"CONECT 16 1\n"
|
|
"CONECT 17 1\n"
|
|
"CONECT 18 2\n"
|
|
"CONECT 19 3\n"
|
|
"CONECT 20 3\n"
|
|
"MASTER 0 0 0 0 0 0 0 0 20 0 20 0\n"
|
|
"END\n"
|
|
,
|
|
"HEADER Ethylene Glycol: Ethane-1,2-diol, Anti-freeze\n"
|
|
"COMPND al2034\n"
|
|
"AUTHOR Created by Dave Woodcock at Okanagan University College\n"
|
|
"AUTHOR email:woodcock@okanagan.bc.ca\n"
|
|
"AUTHOR Date revised: Tue Aug 29 17:54:52 2000 GENERATED BY BABEL 1.6 \n"
|
|
"HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 2 C 1 1.542 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 3 O 1 2.027 1.347 0.000 1.00 0.00 \n"
|
|
"HETATM 4 O 1 -0.485 -1.347 -0.041 1.00 0.00 \n"
|
|
"HETATM 5 H 1 -0.360 0.537 -0.878 1.00 0.00 \n"
|
|
"HETATM 6 H 1 -0.367 0.494 0.900 1.00 0.00 \n"
|
|
"HETATM 7 H 1 1.902 -0.512 -0.893 1.00 0.00 \n"
|
|
"HETATM 8 H 1 1.908 -0.520 0.885 1.00 0.00 \n"
|
|
"HETATM 9 H 1 1.743 1.800 0.802 1.00 0.00 \n"
|
|
"HETATM 10 H 1 -0.202 -1.823 0.747 1.00 0.00 \n"
|
|
"CONECT 1 2 4 5 6\n"
|
|
"CONECT 2 1 3 7 8\n"
|
|
"CONECT 3 2 9\n"
|
|
"CONECT 4 1 10\n"
|
|
"CONECT 5 1\n"
|
|
"CONECT 6 1\n"
|
|
"CONECT 7 2\n"
|
|
"CONECT 8 2\n"
|
|
"CONECT 9 3\n"
|
|
"CONECT 10 4\n"
|
|
"MASTER 0 0 0 0 0 0 0 0 10 0 10 0\n"
|
|
"END\n"
|
|
,
|
|
"HEADER Guanine: Purine base nucleotide\n"
|
|
"COMPND jb09guan\n"
|
|
"AUTHOR Created by Dave Woodcock at Okanagan University College\n"
|
|
"AUTHOR email:woodcock@okanagan.bc.ca\n"
|
|
"AUTHOR Date revised: Tue Sep 19 21:46:02 2000 GENERATED BY BABEL 1.6 \n"
|
|
"HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 2 C 1 1.392 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 3 C 1 2.082 1.215 0.000 1.00 0.00 \n"
|
|
"HETATM 4 N 1 1.339 2.346 -0.001 1.00 0.00 \n"
|
|
"HETATM 5 C 1 -0.017 2.313 -0.003 1.00 0.00 \n"
|
|
"HETATM 6 N 1 -0.709 1.149 -0.003 1.00 0.00 \n"
|
|
"HETATM 7 N 1 -0.392 -1.291 -0.028 1.00 0.00 \n"
|
|
"HETATM 8 C 1 0.730 -2.047 -0.044 1.00 0.00 \n"
|
|
"HETATM 9 N 1 1.842 -1.275 -0.028 1.00 0.00 \n"
|
|
"HETATM 10 O 1 3.285 1.253 -0.010 1.00 0.00 \n"
|
|
"HETATM 11 N 1 -0.723 3.523 -0.019 1.00 0.00 \n"
|
|
"HETATM 12 H 1 1.811 3.244 -0.007 1.00 0.00 \n"
|
|
"HETATM 13 H 1 -1.347 -1.629 -0.048 1.00 0.00 \n"
|
|
"HETATM 14 H 1 0.738 -3.137 -0.077 1.00 0.00 \n"
|
|
"HETATM 15 H 1 -1.640 3.377 -0.427 1.00 0.00 \n"
|
|
"HETATM 16 H 1 -0.213 4.205 -0.570 1.00 0.00 \n"
|
|
"CONECT 1 2 2 6 7\n"
|
|
"CONECT 2 1 1 3 9\n"
|
|
"CONECT 3 2 4 10 10\n"
|
|
"CONECT 4 3 5 12\n"
|
|
"CONECT 5 4 6 6 11\n"
|
|
"CONECT 6 1 5 5\n"
|
|
"CONECT 7 1 8 13\n"
|
|
"CONECT 8 7 9 9 14\n"
|
|
"CONECT 9 2 8 8\n"
|
|
"CONECT 10 3 3\n"
|
|
"CONECT 11 5 15 16\n"
|
|
"CONECT 12 4\n"
|
|
"CONECT 13 7\n"
|
|
"CONECT 14 8\n"
|
|
"CONECT 15 11\n"
|
|
"CONECT 16 11\n"
|
|
"MASTER 0 0 0 0 0 0 0 0 16 0 16 0\n"
|
|
"END\n"
|
|
,
|
|
"HEADER Diacetylmorphine: Heroin, an opiate\n"
|
|
"COMPND al3084\n"
|
|
"AUTHOR Created by Dave Woodcock at Okanagan University College\n"
|
|
"AUTHOR email:woodcock@okanagan.bc.ca\n"
|
|
"AUTHOR Date revised: Wed Aug 30 12:33:12 2000 GENERATED BY BABEL 1.6 \n"
|
|
"HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 2 C 1 1.400 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 3 C 1 2.108 1.210 0.000 1.00 0.00 \n"
|
|
"HETATM 4 C 1 1.452 2.447 -0.065 1.00 0.00 \n"
|
|
"HETATM 5 C 1 0.055 2.457 -0.018 1.00 0.00 \n"
|
|
"HETATM 6 C 1 -0.624 1.244 0.041 1.00 0.00 \n"
|
|
"HETATM 7 C 1 -2.081 1.501 -0.201 1.00 0.00 \n"
|
|
"HETATM 8 C 1 -2.725 0.343 -0.973 1.00 0.00 \n"
|
|
"HETATM 9 C 1 -2.367 -0.953 -0.210 1.00 0.00 \n"
|
|
"HETATM 10 C 1 -0.836 -1.236 -0.253 1.00 0.00 \n"
|
|
"HETATM 11 C 1 -1.913 2.852 -0.934 1.00 0.00 \n"
|
|
"HETATM 12 C 1 -2.752 1.623 1.177 1.00 0.00 \n"
|
|
"HETATM 13 C 1 -2.503 0.306 1.943 1.00 0.00 \n"
|
|
"HETATM 14 N 1 -2.936 -0.856 1.147 1.00 0.00 \n"
|
|
"HETATM 15 C 1 -2.820 -2.103 1.920 1.00 0.00 \n"
|
|
"HETATM 16 H 1 -3.807 0.473 -0.972 1.00 0.00 \n"
|
|
"HETATM 17 C 1 -2.256 0.283 -2.408 1.00 0.00 \n"
|
|
"HETATM 18 C 1 -1.948 1.398 -3.085 1.00 0.00 \n"
|
|
"HETATM 19 C 1 -1.494 2.675 -2.413 1.00 0.00 \n"
|
|
"HETATM 20 H 1 -2.820 3.452 -0.859 1.00 0.00 \n"
|
|
"HETATM 21 O 1 -0.799 3.480 -0.318 1.00 0.00 \n"
|
|
"HETATM 22 H 1 -1.885 3.520 -2.982 1.00 0.00 \n"
|
|
"HETATM 23 O 1 -0.083 2.674 -2.462 1.00 0.00 \n"
|
|
"HETATM 24 O 1 2.142 3.620 -0.142 1.00 0.00 \n"
|
|
"HETATM 25 H 1 1.942 -0.945 -0.044 1.00 0.00 \n"
|
|
"HETATM 26 H 1 3.198 1.180 -0.006 1.00 0.00 \n"
|
|
"HETATM 27 H 1 -2.866 -1.782 -0.712 1.00 0.00 \n"
|
|
"HETATM 28 H 1 -0.588 -1.599 -1.250 1.00 0.00 \n"
|
|
"HETATM 29 H 1 -0.574 -2.010 0.465 1.00 0.00 \n"
|
|
"HETATM 30 H 1 -3.823 1.785 1.052 1.00 0.00 \n"
|
|
"HETATM 31 H 1 -2.320 2.456 1.731 1.00 0.00 \n"
|
|
"HETATM 32 H 1 -3.068 0.334 2.874 1.00 0.00 \n"
|
|
"HETATM 33 H 1 -1.444 0.211 2.184 1.00 0.00 \n"
|
|
"HETATM 34 H 1 -3.492 -2.057 2.778 1.00 0.00 \n"
|
|
"HETATM 35 H 1 -1.799 -2.234 2.280 1.00 0.00 \n"
|
|
"HETATM 36 H 1 -3.099 -2.953 1.298 1.00 0.00 \n"
|
|
"HETATM 37 H 1 -2.414 -0.639 -2.967 1.00 0.00 \n"
|
|
"HETATM 38 H 1 -1.797 1.313 -4.161 1.00 0.00 \n"
|
|
"HETATM 39 C 1 3.076 3.567 -1.091 1.00 0.00 \n"
|
|
"HETATM 40 O 1 2.786 3.826 -2.230 1.00 0.00 \n"
|
|
"HETATM 41 C 1 4.523 3.509 -0.695 1.00 0.00 \n"
|
|
"HETATM 42 H 1 5.012 2.691 -1.224 1.00 0.00 \n"
|
|
"HETATM 43 H 1 4.600 3.345 0.380 1.00 0.00 \n"
|
|
"HETATM 44 H 1 5.008 4.450 -0.954 1.00 0.00 \n"
|
|
"HETATM 45 C 1 0.390 3.733 -3.117 1.00 0.00 \n"
|
|
"HETATM 46 O 1 0.845 3.595 -4.223 1.00 0.00 \n"
|
|
"HETATM 47 C 1 0.417 5.083 -2.459 1.00 0.00 \n"
|
|
"HETATM 48 H 1 1.199 5.692 -2.913 1.00 0.00 \n"
|
|
"HETATM 49 H 1 0.619 4.970 -1.395 1.00 0.00 \n"
|
|
"HETATM 50 H 1 -0.547 5.574 -2.594 1.00 0.00 \n"
|
|
"CONECT 1 2 2 6 10\n"
|
|
"CONECT 2 1 1 3 25\n"
|
|
"CONECT 3 2 4 4 26\n"
|
|
"CONECT 4 3 3 5 24\n"
|
|
"CONECT 5 4 6 6 21\n"
|
|
"CONECT 6 1 5 5 7\n"
|
|
"CONECT 7 6 8 11 12\n"
|
|
"CONECT 8 7 9 16 17\n"
|
|
"CONECT 9 8 10 14 27\n"
|
|
"CONECT 10 1 9 28 29\n"
|
|
"CONECT 11 7 19 20 21\n"
|
|
"CONECT 12 7 13 30 31\n"
|
|
"CONECT 13 12 14 32 33\n"
|
|
"CONECT 14 9 13 15\n"
|
|
"CONECT 15 14 34 35 36\n"
|
|
"CONECT 16 8\n"
|
|
"CONECT 17 8 18 18 37\n"
|
|
"CONECT 18 17 17 19 38\n"
|
|
"CONECT 19 11 18 22 23\n"
|
|
"CONECT 20 11\n"
|
|
"CONECT 21 5 11\n"
|
|
"CONECT 22 19\n"
|
|
"CONECT 23 19 45\n"
|
|
"CONECT 24 4 39\n"
|
|
"CONECT 25 2\n"
|
|
"CONECT 26 3\n"
|
|
"CONECT 27 9\n"
|
|
"CONECT 28 10\n"
|
|
"CONECT 29 10\n"
|
|
"CONECT 30 12\n"
|
|
"CONECT 31 12\n"
|
|
"CONECT 32 13\n"
|
|
"CONECT 33 13\n"
|
|
"CONECT 34 15\n"
|
|
"CONECT 35 15\n"
|
|
"CONECT 36 15\n"
|
|
"CONECT 37 17\n"
|
|
"CONECT 38 18\n"
|
|
"CONECT 39 24 40 40 41\n"
|
|
"CONECT 40 39 39\n"
|
|
"CONECT 41 39 42 43 44\n"
|
|
"CONECT 42 41\n"
|
|
"CONECT 43 41\n"
|
|
"CONECT 44 41\n"
|
|
"CONECT 45 23 46 46 47\n"
|
|
"CONECT 46 45 45\n"
|
|
"CONECT 47 45 48 49 50\n"
|
|
"CONECT 48 47\n"
|
|
"CONECT 49 47\n"
|
|
"CONECT 50 47\n"
|
|
"MASTER 0 0 0 0 0 0 0 0 50 0 50 0\n"
|
|
"END\n"
|
|
,
|
|
"COMPND Hexahelicene\n"
|
|
"AUTHOR Created by Dave Woodcock at Okanagan University College\n"
|
|
"AUTHOR email:woodcock@okanagan.bc.ca\n"
|
|
"AUTHOR Date revised: Fri Sep 1 09:41:05 2000 GENERATED BY BABEL 1.6 \n"
|
|
"HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 2 C 1 1.404 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 3 C 1 2.104 1.206 0.000 1.00 0.00 \n"
|
|
"HETATM 4 C 1 1.402 2.413 -0.064 1.00 0.00 \n"
|
|
"HETATM 5 C 1 0.002 2.407 -0.063 1.00 0.00 \n"
|
|
"HETATM 6 C 1 -0.705 1.209 0.071 1.00 0.00 \n"
|
|
"HETATM 7 C 1 -2.102 1.180 0.220 1.00 0.00 \n"
|
|
"HETATM 8 C 1 -2.847 2.295 0.643 1.00 0.00 \n"
|
|
"HETATM 9 C 1 -4.192 2.360 0.266 1.00 0.00 \n"
|
|
"HETATM 10 C 1 -4.858 1.229 -0.190 1.00 0.00 \n"
|
|
"HETATM 11 C 1 -4.166 0.012 -0.273 1.00 0.00 \n"
|
|
"HETATM 12 C 1 -2.782 -0.001 -0.086 1.00 0.00 \n"
|
|
"HETATM 13 C 1 -2.082 -1.204 -0.224 1.00 0.00 \n"
|
|
"HETATM 14 C 1 -0.685 -1.210 -0.107 1.00 0.00 \n"
|
|
"HETATM 15 C 1 -2.318 3.332 1.420 1.00 0.00 \n"
|
|
"HETATM 16 C 1 -1.206 3.177 2.264 1.00 0.00 \n"
|
|
"HETATM 17 C 1 -0.519 4.289 2.729 1.00 0.00 \n"
|
|
"HETATM 18 C 1 -1.052 5.582 2.503 1.00 0.00 \n"
|
|
"HETATM 19 C 1 -2.286 5.716 1.895 1.00 0.00 \n"
|
|
"HETATM 20 C 1 -2.936 4.583 1.371 1.00 0.00 \n"
|
|
"HETATM 21 C 1 -4.216 4.717 0.815 1.00 0.00 \n"
|
|
"HETATM 22 C 1 -4.881 3.585 0.350 1.00 0.00 \n"
|
|
"HETATM 23 C 1 -0.789 1.905 2.707 1.00 0.00 \n"
|
|
"HETATM 24 C 1 0.400 1.759 3.421 1.00 0.00 \n"
|
|
"HETATM 25 C 1 1.155 2.887 3.765 1.00 0.00 \n"
|
|
"HETATM 26 C 1 0.669 4.165 3.443 1.00 0.00 \n"
|
|
"HETATM 27 H 1 1.945 -0.947 -0.019 1.00 0.00 \n"
|
|
"HETATM 28 H 1 3.191 1.206 -0.002 1.00 0.00 \n"
|
|
"HETATM 29 H 1 1.942 3.359 -0.131 1.00 0.00 \n"
|
|
"HETATM 30 H 1 -0.523 3.350 -0.198 1.00 0.00 \n"
|
|
"HETATM 31 H 1 -5.918 1.264 -0.433 1.00 0.00 \n"
|
|
"HETATM 32 H 1 -4.698 -0.901 -0.555 1.00 0.00 \n"
|
|
"HETATM 33 H 1 -2.617 -2.140 -0.409 1.00 0.00 \n"
|
|
"HETATM 34 H 1 -0.142 -2.150 -0.180 1.00 0.00 \n"
|
|
"HETATM 35 H 1 -0.520 6.457 2.886 1.00 0.00 \n"
|
|
"HETATM 36 H 1 -2.751 6.690 1.806 1.00 0.00 \n"
|
|
"HETATM 37 H 1 -4.715 5.680 0.815 1.00 0.00 \n"
|
|
"HETATM 38 H 1 -5.917 3.654 0.008 1.00 0.00 \n"
|
|
"HETATM 39 H 1 -1.407 1.021 2.524 1.00 0.00 \n"
|
|
"HETATM 40 H 1 0.734 0.774 3.725 1.00 0.00 \n"
|
|
"HETATM 41 H 1 2.090 2.777 4.328 1.00 0.00 \n"
|
|
"HETATM 42 H 1 1.225 5.042 3.772 1.00 0.00 \n"
|
|
"CONECT 1 2 2 6 14\n"
|
|
"CONECT 2 1 1 3 27\n"
|
|
"CONECT 3 2 4 4 28\n"
|
|
"CONECT 4 3 3 5 29\n"
|
|
"CONECT 5 4 6 6 30\n"
|
|
"CONECT 6 1 5 5 7\n"
|
|
"CONECT 7 6 8 8 12\n"
|
|
"CONECT 8 7 7 9 15\n"
|
|
"CONECT 9 8 10 10 22\n"
|
|
"CONECT 10 9 9 11 31\n"
|
|
"CONECT 11 10 12 12 32\n"
|
|
"CONECT 12 7 11 11 13\n"
|
|
"CONECT 13 12 14 14 33\n"
|
|
"CONECT 14 1 13 13 34\n"
|
|
"CONECT 15 8 16 16 20\n"
|
|
"CONECT 16 15 15 17 23\n"
|
|
"CONECT 17 16 18 18 26\n"
|
|
"CONECT 18 17 17 19 35\n"
|
|
"CONECT 19 18 20 20 36\n"
|
|
"CONECT 20 15 19 19 21\n"
|
|
"CONECT 21 20 22 22 37\n"
|
|
"CONECT 22 9 21 21 38\n"
|
|
"CONECT 23 16 24 24 39\n"
|
|
"CONECT 24 23 23 25 40\n"
|
|
"CONECT 25 24 26 26 41\n"
|
|
"CONECT 26 17 25 25 42\n"
|
|
"CONECT 27 2\n"
|
|
"CONECT 28 3\n"
|
|
"CONECT 29 4\n"
|
|
"CONECT 30 5\n"
|
|
"CONECT 31 10\n"
|
|
"CONECT 32 11\n"
|
|
"CONECT 33 13\n"
|
|
"CONECT 34 14\n"
|
|
"CONECT 35 18\n"
|
|
"CONECT 36 19\n"
|
|
"CONECT 37 21\n"
|
|
"CONECT 38 22\n"
|
|
"CONECT 39 23\n"
|
|
"CONECT 40 24\n"
|
|
"CONECT 41 25\n"
|
|
"CONECT 42 26\n"
|
|
"MASTER 0 0 0 0 0 0 0 0 42 0 42 0\n"
|
|
"END\n"
|
|
,
|
|
"HEADER Ibuprofen: Advil/Motrin, an anti-inflammatory\n"
|
|
"AUTHOR Created by Dave Woodcock at Okanagan University College\n"
|
|
"AUTHOR email:woodcock@okanagan.bc.ca\n"
|
|
"AUTHOR Date revised: Fri Sep 1 09:41:05 2000 GENERATED BY BABEL 1.6 \n"
|
|
"HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 2 C 1 1.399 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 3 C 1 2.098 1.212 0.000 1.00 0.00 \n"
|
|
"HETATM 4 C 1 1.391 2.419 0.004 1.00 0.00 \n"
|
|
"HETATM 5 C 1 -0.008 2.417 0.005 1.00 0.00 \n"
|
|
"HETATM 6 C 1 -0.712 1.206 -0.003 1.00 0.00 \n"
|
|
"HETATM 7 C 1 -2.224 1.136 -0.009 1.00 0.00 \n"
|
|
"HETATM 8 C 1 -2.900 2.504 -0.232 1.00 0.00 \n"
|
|
"HETATM 9 C 1 3.611 1.210 -0.042 1.00 0.00 \n"
|
|
"HETATM 10 C 1 4.094 0.909 -1.477 1.00 0.00 \n"
|
|
"HETATM 11 C 1 5.635 0.868 -1.503 1.00 0.00 \n"
|
|
"HETATM 12 C 1 3.590 1.996 -2.450 1.00 0.00 \n"
|
|
"HETATM 13 C 1 -2.686 0.573 1.305 1.00 0.00 \n"
|
|
"HETATM 14 O 1 -3.846 0.297 1.466 1.00 0.00 \n"
|
|
"HETATM 15 O 1 -1.792 0.321 2.277 1.00 0.00 \n"
|
|
"HETATM 16 H 1 -0.539 -0.948 -0.004 1.00 0.00 \n"
|
|
"HETATM 17 H 1 1.943 -0.945 -0.009 1.00 0.00 \n"
|
|
"HETATM 18 H 1 1.930 3.366 -0.006 1.00 0.00 \n"
|
|
"HETATM 19 H 1 -0.533 3.371 0.004 1.00 0.00 \n"
|
|
"HETATM 20 H 1 -2.536 0.461 -0.807 1.00 0.00 \n"
|
|
"HETATM 21 H 1 -2.546 2.944 -1.165 1.00 0.00 \n"
|
|
"HETATM 22 H 1 -2.676 3.171 0.600 1.00 0.00 \n"
|
|
"HETATM 23 H 1 -3.980 2.365 -0.292 1.00 0.00 \n"
|
|
"HETATM 24 H 1 3.986 0.442 0.635 1.00 0.00 \n"
|
|
"HETATM 25 H 1 3.990 2.181 0.277 1.00 0.00 \n"
|
|
"HETATM 26 H 1 3.707 -0.061 -1.792 1.00 0.00 \n"
|
|
"HETATM 27 H 1 5.991 0.094 -0.823 1.00 0.00 \n"
|
|
"HETATM 28 H 1 6.034 1.834 -1.192 1.00 0.00 \n"
|
|
"HETATM 29 H 1 5.978 0.645 -2.513 1.00 0.00 \n"
|
|
"HETATM 30 H 1 3.941 2.975 -2.122 1.00 0.00 \n"
|
|
"HETATM 31 H 1 2.500 1.993 -2.477 1.00 0.00 \n"
|
|
"HETATM 32 H 1 3.970 1.793 -3.451 1.00 0.00 \n"
|
|
"HETATM 33 H 1 -1.689 -0.648 2.383 1.00 0.00 \n"
|
|
"CONECT 1 2 2 6 16\n"
|
|
"CONECT 2 1 1 3 17\n"
|
|
"CONECT 3 2 4 4 9\n"
|
|
"CONECT 4 3 3 5 18\n"
|
|
"CONECT 5 4 6 6 19\n"
|
|
"CONECT 6 1 5 5 7\n"
|
|
"CONECT 7 6 8 13 20\n"
|
|
"CONECT 8 7 21 22 23\n"
|
|
"CONECT 9 3 10 24 25\n"
|
|
"CONECT 10 9 11 12 26\n"
|
|
"CONECT 11 10 27 28 29\n"
|
|
"CONECT 12 10 30 31 32\n"
|
|
"CONECT 13 7 14 14 15\n"
|
|
"CONECT 14 13 13\n"
|
|
"CONECT 15 13 33\n"
|
|
"CONECT 16 1\n"
|
|
"CONECT 17 2\n"
|
|
"CONECT 18 4\n"
|
|
"CONECT 19 5\n"
|
|
"CONECT 20 7\n"
|
|
"CONECT 21 8\n"
|
|
"CONECT 22 8\n"
|
|
"CONECT 23 8\n"
|
|
"CONECT 24 9\n"
|
|
"CONECT 25 9\n"
|
|
"CONECT 26 10\n"
|
|
"CONECT 27 11\n"
|
|
"CONECT 28 11\n"
|
|
"CONECT 29 11\n"
|
|
"CONECT 30 12\n"
|
|
"CONECT 31 12\n"
|
|
"CONECT 32 12\n"
|
|
"CONECT 33 15\n"
|
|
"MASTER 0 0 0 0 0 0 0 0 33 0 33 0\n"
|
|
"END\n"
|
|
,
|
|
"HEADER Lysergic acid diethylamide, a potent hallucinogen\n"
|
|
"AUTHOR Created by Dave Woodcock at Okanagan University College\n"
|
|
"AUTHOR email:woodcock@okanagan.bc.ca\n"
|
|
"AUTHOR Date revised: Fri Sep 1 09:41:05 2000 GENERATED BY BABEL 1.6 \n"
|
|
"HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 2 C 1 1.397 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 3 C 1 2.012 1.258 0.000 1.00 0.00 \n"
|
|
"HETATM 4 C 1 1.246 2.433 -0.052 1.00 0.00 \n"
|
|
"HETATM 5 C 1 -0.155 2.405 -0.125 1.00 0.00 \n"
|
|
"HETATM 6 C 1 -0.773 1.155 -0.096 1.00 0.00 \n"
|
|
"HETATM 7 N 1 -2.065 0.769 -0.378 1.00 0.00 \n"
|
|
"HETATM 8 C 1 -2.092 -0.602 -0.503 1.00 0.00 \n"
|
|
"HETATM 9 C 1 -0.810 -1.103 -0.242 1.00 0.00 \n"
|
|
"HETATM 10 C 1 -0.159 -2.415 -0.700 1.00 0.00 \n"
|
|
"HETATM 11 C 1 1.178 -2.555 0.075 1.00 0.00 \n"
|
|
"HETATM 12 C 1 2.056 -1.321 -0.019 1.00 0.00 \n"
|
|
"HETATM 13 H 1 0.916 -2.675 1.126 1.00 0.00 \n"
|
|
"HETATM 14 N 1 1.899 -3.768 -0.346 1.00 0.00 \n"
|
|
"HETATM 15 C 1 3.394 -1.430 0.057 1.00 0.00 \n"
|
|
"HETATM 16 C 1 4.101 -2.765 0.134 1.00 0.00 \n"
|
|
"HETATM 17 C 1 3.115 -3.899 0.470 1.00 0.00 \n"
|
|
"HETATM 18 H 1 4.565 -2.960 -0.830 1.00 0.00 \n"
|
|
"HETATM 19 C 1 5.121 -2.704 1.237 1.00 0.00 \n"
|
|
"HETATM 20 O 1 4.720 -2.413 2.335 1.00 0.00 \n"
|
|
"HETATM 21 N 1 6.434 -3.000 1.089 1.00 0.00 \n"
|
|
"HETATM 22 C 1 7.305 -2.925 2.274 1.00 0.00 \n"
|
|
"HETATM 23 C 1 7.755 -4.340 2.686 1.00 0.00 \n"
|
|
"HETATM 24 C 1 7.047 -3.307 -0.215 1.00 0.00 \n"
|
|
"HETATM 25 C 1 6.736 -4.755 -0.646 1.00 0.00 \n"
|
|
"HETATM 26 H 1 3.094 1.350 0.014 1.00 0.00 \n"
|
|
"HETATM 27 H 1 1.757 3.398 -0.079 1.00 0.00 \n"
|
|
"HETATM 28 H 1 -0.732 3.319 -0.249 1.00 0.00 \n"
|
|
"HETATM 29 H 1 -2.858 1.432 -0.658 1.00 0.00 \n"
|
|
"HETATM 30 H 1 -2.917 -1.177 -0.924 1.00 0.00 \n"
|
|
"HETATM 31 H 1 0.025 -2.349 -1.772 1.00 0.00 \n"
|
|
"HETATM 32 H 1 -0.811 -3.260 -0.484 1.00 0.00 \n"
|
|
"HETATM 33 H 1 4.015 -0.538 0.044 1.00 0.00 \n"
|
|
"HETATM 34 H 1 2.844 -3.840 1.524 1.00 0.00 \n"
|
|
"HETATM 35 H 1 3.586 -4.865 0.286 1.00 0.00 \n"
|
|
"HETATM 36 H 1 6.768 -2.468 3.105 1.00 0.00 \n"
|
|
"HETATM 37 H 1 8.181 -2.318 2.047 1.00 0.00 \n"
|
|
"HETATM 38 H 1 8.376 -4.772 1.903 1.00 0.00 \n"
|
|
"HETATM 39 H 1 6.879 -4.969 2.844 1.00 0.00 \n"
|
|
"HETATM 40 H 1 8.332 -4.283 3.609 1.00 0.00 \n"
|
|
"HETATM 41 H 1 8.129 -3.199 -0.132 1.00 0.00 \n"
|
|
"HETATM 42 H 1 6.693 -2.606 -0.971 1.00 0.00 \n"
|
|
"HETATM 43 H 1 5.663 -4.894 -0.765 1.00 0.00 \n"
|
|
"HETATM 44 H 1 7.103 -5.451 0.107 1.00 0.00 \n"
|
|
"HETATM 45 H 1 7.230 -4.962 -1.595 1.00 0.00 \n"
|
|
"HETATM 46 C 1 2.198 -3.813 -1.786 1.00 0.00 \n"
|
|
"HETATM 47 H 1 2.586 -2.854 -2.128 1.00 0.00 \n"
|
|
"HETATM 48 H 1 1.292 -4.053 -2.342 1.00 0.00 \n"
|
|
"HETATM 49 H 1 2.936 -4.591 -1.982 1.00 0.00 \n"
|
|
"CONECT 1 2 2 6 9\n"
|
|
"CONECT 2 1 1 3 12\n"
|
|
"CONECT 3 2 4 4 26\n"
|
|
"CONECT 4 3 3 5 27\n"
|
|
"CONECT 5 4 6 6 28\n"
|
|
"CONECT 6 1 5 5 7\n"
|
|
"CONECT 7 6 8 29\n"
|
|
"CONECT 8 7 9 9 30\n"
|
|
"CONECT 9 1 8 8 10\n"
|
|
"CONECT 10 9 11 31 32\n"
|
|
"CONECT 11 10 12 13 14\n"
|
|
"CONECT 12 2 11 15 15\n"
|
|
"CONECT 13 11\n"
|
|
"CONECT 14 11 17 46\n"
|
|
"CONECT 15 12 12 16 33\n"
|
|
"CONECT 16 15 17 18 19\n"
|
|
"CONECT 17 14 16 34 35\n"
|
|
"CONECT 18 16\n"
|
|
"CONECT 19 16 20 20 21\n"
|
|
"CONECT 20 19 19\n"
|
|
"CONECT 21 19 22 24\n"
|
|
"CONECT 22 21 23 36 37\n"
|
|
"CONECT 23 22 38 39 40\n"
|
|
"CONECT 24 21 25 41 42\n"
|
|
"CONECT 25 24 43 44 45\n"
|
|
"CONECT 26 3\n"
|
|
"CONECT 27 4\n"
|
|
"CONECT 28 5\n"
|
|
"CONECT 29 7\n"
|
|
"CONECT 30 8\n"
|
|
"CONECT 31 10\n"
|
|
"CONECT 32 10\n"
|
|
"CONECT 33 15\n"
|
|
"CONECT 34 17\n"
|
|
"CONECT 35 17\n"
|
|
"CONECT 36 22\n"
|
|
"CONECT 37 22\n"
|
|
"CONECT 38 23\n"
|
|
"CONECT 39 23\n"
|
|
"CONECT 40 23\n"
|
|
"CONECT 41 24\n"
|
|
"CONECT 42 24\n"
|
|
"CONECT 43 25\n"
|
|
"CONECT 44 25\n"
|
|
"CONECT 45 25\n"
|
|
"CONECT 46 14 47 48 49\n"
|
|
"CONECT 47 46\n"
|
|
"CONECT 48 46\n"
|
|
"CONECT 49 46\n"
|
|
"MASTER 0 0 0 0 0 0 0 0 49 0 49 0\n"
|
|
"END\n"
|
|
,
|
|
"HEADER Menthol: Mentha arvensis oil\n"
|
|
"COMPND menthol\n"
|
|
"AUTHOR Created by Dave Woodcock at Okanagan University College\n"
|
|
"AUTHOR email:woodcock@okanagan.bc.ca\n"
|
|
"AUTHOR Date revised: Fri Sep 1 09:41:05 2000 GENERATED BY BABEL 1.6 \n"
|
|
"HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 2 O 1 1.431 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 3 C 1 -0.501 1.458 0.000 1.00 0.00 \n"
|
|
"HETATM 4 C 1 -2.042 1.485 -0.004 1.00 0.00 \n"
|
|
"HETATM 5 C 1 -2.576 0.746 1.240 1.00 0.00 \n"
|
|
"HETATM 6 C 1 -2.072 -0.710 1.236 1.00 0.00 \n"
|
|
"HETATM 7 C 1 -0.528 -0.726 1.258 1.00 0.00 \n"
|
|
"HETATM 8 C 1 -0.005 -2.181 1.381 1.00 0.00 \n"
|
|
"HETATM 9 C 1 1.486 -2.197 1.780 1.00 0.00 \n"
|
|
"HETATM 10 C 1 -0.183 -2.997 0.081 1.00 0.00 \n"
|
|
"HETATM 11 C 1 -2.539 2.945 0.003 1.00 0.00 \n"
|
|
"HETATM 12 H 1 -0.367 -0.497 -0.898 1.00 0.00 \n"
|
|
"HETATM 13 H 1 1.761 0.410 -0.806 1.00 0.00 \n"
|
|
"HETATM 14 H 1 -0.129 1.968 -0.889 1.00 0.00 \n"
|
|
"HETATM 15 H 1 -0.127 1.969 0.888 1.00 0.00 \n"
|
|
"HETATM 16 H 1 -2.409 0.987 -0.903 1.00 0.00 \n"
|
|
"HETATM 17 H 1 -3.666 0.750 1.224 1.00 0.00 \n"
|
|
"HETATM 18 H 1 -2.229 1.249 2.142 1.00 0.00 \n"
|
|
"HETATM 19 H 1 -2.440 -1.211 0.342 1.00 0.00 \n"
|
|
"HETATM 20 H 1 -2.455 -1.222 2.119 1.00 0.00 \n"
|
|
"HETATM 21 H 1 -0.200 -0.175 2.139 1.00 0.00 \n"
|
|
"HETATM 22 H 1 -0.565 -2.673 2.176 1.00 0.00 \n"
|
|
"HETATM 23 H 1 1.633 -1.600 2.680 1.00 0.00 \n"
|
|
"HETATM 24 H 1 2.100 -1.796 0.975 1.00 0.00 \n"
|
|
"HETATM 25 H 1 1.794 -3.223 1.980 1.00 0.00 \n"
|
|
"HETATM 26 H 1 0.434 -2.578 -0.713 1.00 0.00 \n"
|
|
"HETATM 27 H 1 -1.228 -2.993 -0.228 1.00 0.00 \n"
|
|
"HETATM 28 H 1 0.127 -4.026 0.261 1.00 0.00 \n"
|
|
"HETATM 29 H 1 -2.165 3.462 -0.880 1.00 0.00 \n"
|
|
"HETATM 30 H 1 -2.178 3.451 0.898 1.00 0.00 \n"
|
|
"HETATM 31 H 1 -3.629 2.960 -0.005 1.00 0.00 \n"
|
|
"CONECT 1 2 3 7 12\n"
|
|
"CONECT 2 1 13\n"
|
|
"CONECT 3 1 4 14 15\n"
|
|
"CONECT 4 3 5 11 16\n"
|
|
"CONECT 5 4 6 17 18\n"
|
|
"CONECT 6 5 7 19 20\n"
|
|
"CONECT 7 1 6 8 21\n"
|
|
"CONECT 8 7 9 10 22\n"
|
|
"CONECT 9 8 23 24 25\n"
|
|
"CONECT 10 8 26 27 28\n"
|
|
"CONECT 11 4 29 30 31\n"
|
|
"CONECT 12 1\n"
|
|
"CONECT 13 2\n"
|
|
"CONECT 14 3\n"
|
|
"CONECT 15 3\n"
|
|
"CONECT 16 4\n"
|
|
"CONECT 17 5\n"
|
|
"CONECT 18 5\n"
|
|
"CONECT 19 6\n"
|
|
"CONECT 20 6\n"
|
|
"CONECT 21 7\n"
|
|
"CONECT 22 8\n"
|
|
"CONECT 23 9\n"
|
|
"CONECT 24 9\n"
|
|
"CONECT 25 9\n"
|
|
"CONECT 26 10\n"
|
|
"CONECT 27 10\n"
|
|
"CONECT 28 10\n"
|
|
"CONECT 29 11\n"
|
|
"CONECT 30 11\n"
|
|
"CONECT 31 11\n"
|
|
"MASTER 0 0 0 0 0 0 0 0 31 0 31 0\n"
|
|
"END\n"
|
|
,
|
|
"HEADER Mescaline: Peyote, an hallucinogen\n"
|
|
"COMPND jb12mesc\n"
|
|
"AUTHOR Created by Dave Woodcock at Okanagan University College\n"
|
|
"AUTHOR email:woodcock@okanagan.bc.ca\n"
|
|
"AUTHOR Date revised: Wed Sep 20 16:26:54 2000 GENERATED BY BABEL 1.6 \n"
|
|
"HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 2 C 1 1.398 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 3 C 1 2.098 1.213 0.000 1.00 0.00 \n"
|
|
"HETATM 4 C 1 1.399 2.424 -0.005 1.00 0.00 \n"
|
|
"HETATM 5 C 1 -0.001 2.422 0.013 1.00 0.00 \n"
|
|
"HETATM 6 C 1 -0.700 1.211 0.014 1.00 0.00 \n"
|
|
"HETATM 7 O 1 -2.062 1.209 0.026 1.00 0.00 \n"
|
|
"HETATM 8 C 1 -2.564 1.047 -1.282 1.00 0.00 \n"
|
|
"HETATM 9 O 1 -0.682 -1.180 -0.024 1.00 0.00 \n"
|
|
"HETATM 10 C 1 -0.867 -1.664 1.288 1.00 0.00 \n"
|
|
"HETATM 11 O 1 2.078 -1.180 -0.002 1.00 0.00 \n"
|
|
"HETATM 12 C 1 2.225 -1.657 -1.321 1.00 0.00 \n"
|
|
"HETATM 13 C 1 2.154 3.735 -0.007 1.00 0.00 \n"
|
|
"HETATM 14 C 1 2.388 4.190 1.447 1.00 0.00 \n"
|
|
"HETATM 15 N 1 3.124 5.464 1.464 1.00 0.00 \n"
|
|
"HETATM 16 H 1 3.188 1.207 0.000 1.00 0.00 \n"
|
|
"HETATM 17 H 1 -0.549 3.364 0.023 1.00 0.00 \n"
|
|
"HETATM 18 H 1 -2.231 0.093 -1.690 1.00 0.00 \n"
|
|
"HETATM 19 H 1 -2.208 1.859 -1.916 1.00 0.00 \n"
|
|
"HETATM 20 H 1 -3.653 1.064 -1.252 1.00 0.00 \n"
|
|
"HETATM 21 H 1 -1.432 -0.938 1.873 1.00 0.00 \n"
|
|
"HETATM 22 H 1 0.101 -1.837 1.758 1.00 0.00 \n"
|
|
"HETATM 23 H 1 -1.419 -2.603 1.248 1.00 0.00 \n"
|
|
"HETATM 24 H 1 2.775 -0.929 -1.917 1.00 0.00 \n"
|
|
"HETATM 25 H 1 1.244 -1.825 -1.765 1.00 0.00 \n"
|
|
"HETATM 26 H 1 2.777 -2.597 -1.303 1.00 0.00 \n"
|
|
"HETATM 27 H 1 1.574 4.490 -0.538 1.00 0.00 \n"
|
|
"HETATM 28 H 1 3.114 3.603 -0.507 1.00 0.00 \n"
|
|
"HETATM 29 H 1 2.966 3.432 1.976 1.00 0.00 \n"
|
|
"HETATM 30 H 1 1.427 4.321 1.944 1.00 0.00 \n"
|
|
"HETATM 31 H 1 2.590 6.179 0.982 1.00 0.00 \n"
|
|
"HETATM 32 H 1 4.024 5.350 1.012 1.00 0.00 \n"
|
|
"CONECT 1 2 2 6 9\n"
|
|
"CONECT 2 1 1 3 11\n"
|
|
"CONECT 3 2 4 4 16\n"
|
|
"CONECT 4 3 3 5 13\n"
|
|
"CONECT 5 4 6 6 17\n"
|
|
"CONECT 6 1 5 5 7\n"
|
|
"CONECT 7 6 8\n"
|
|
"CONECT 8 7 18 19 20\n"
|
|
"CONECT 9 1 10\n"
|
|
"CONECT 10 9 21 22 23\n"
|
|
"CONECT 11 2 12\n"
|
|
"CONECT 12 11 24 25 26\n"
|
|
"CONECT 13 4 14 27 28\n"
|
|
"CONECT 14 13 15 29 30\n"
|
|
"CONECT 15 14 31 32\n"
|
|
"CONECT 16 3\n"
|
|
"CONECT 17 5\n"
|
|
"CONECT 18 8\n"
|
|
"CONECT 19 8\n"
|
|
"CONECT 20 8\n"
|
|
"CONECT 21 10\n"
|
|
"CONECT 22 10\n"
|
|
"CONECT 23 10\n"
|
|
"CONECT 24 12\n"
|
|
"CONECT 25 12\n"
|
|
"CONECT 26 12\n"
|
|
"CONECT 27 13\n"
|
|
"CONECT 28 13\n"
|
|
"CONECT 29 14\n"
|
|
"CONECT 30 14\n"
|
|
"CONECT 31 15\n"
|
|
"CONECT 32 15\n"
|
|
"MASTER 0 0 0 0 0 0 0 0 32 0 32 0\n"
|
|
"END\n"
|
|
,
|
|
"HEADER Methamphetamine: D-Desoxyephedrine\n"
|
|
"ORIGX1 1.000000 0.000000 0.000000 0.00000\n"
|
|
"ORIGX2 0.000000 1.000000 0.000000 0.00000\n"
|
|
"ORIGX3 0.000000 0.000000 1.000000 0.00000\n"
|
|
"SCALE1 0.100000 0.000000 0.000000 0.00000\n"
|
|
"SCALE2 0.000000 0.100000 0.000000 0.00000\n"
|
|
"SCALE3 0.000000 0.000000 0.100000 0.00000\n"
|
|
"ATOM 1 C 1 0.729 4.473 -1.914 1.00 0.00\n"
|
|
"ATOM 2 C 1 -0.451 3.821 -2.014 1.00 0.00\n"
|
|
"ATOM 3 C 1 -0.995 3.421 -3.398 1.00 0.00\n"
|
|
"ATOM 4 C 1 -0.293 3.722 -4.513 1.00 0.00\n"
|
|
"ATOM 5 C 1 1.052 4.465 -4.399 1.00 0.00\n"
|
|
"ATOM 6 C 1 1.529 4.816 -3.184 1.00 0.00\n"
|
|
"ATOM 7 H 1 1.115 4.756 -0.934 1.00 0.00\n"
|
|
"ATOM 8 C 1 -1.251 3.478 -0.743 1.00 0.00\n"
|
|
"ATOM 9 H 1 -1.947 2.896 -3.478 1.00 0.00\n"
|
|
"ATOM 10 H 1 -0.678 3.440 -5.492 1.00 0.00\n"
|
|
"ATOM 11 H 1 1.618 4.708 -5.298 1.00 0.00\n"
|
|
"ATOM 12 H 1 2.481 5.342 -3.104 1.00 0.00\n"
|
|
"ATOM 13 C 1 -0.489 3.986 0.496 1.00 0.00\n"
|
|
"ATOM 14 N 1 -1.279 3.647 1.750 1.00 0.00\n"
|
|
"ATOM 15 H 1 -1.378 2.398 -0.674 1.00 0.00\n"
|
|
"ATOM 19 H 1 -2.229 3.957 -0.790 1.00 0.00\n"
|
|
"ATOM 20 H 1 0.489 3.507 0.542 1.00 0.00\n"
|
|
"ATOM 21 C 1 -0.310 5.512 0.398 1.00 0.00\n"
|
|
"ATOM 22 H 1 -1.403 2.587 1.817 1.00 0.00\n"
|
|
"ATOM 23 C 1 -0.528 4.148 2.972 1.00 0.00\n"
|
|
"ATOM 24 H 1 -0.401 5.229 2.903 1.00 0.00\n"
|
|
"ATOM 25 H 1 0.451 3.670 3.019 1.00 0.00\n"
|
|
"ATOM 26 H 1 -1.094 3.905 3.871 1.00 0.00\n"
|
|
"ATOM 27 H 1 0.229 5.871 1.275 1.00 0.00\n"
|
|
"ATOM 28 H 1 -1.288 5.991 0.352 1.00 0.00\n"
|
|
"ATOM 29 H 1 0.256 5.755 -0.501 1.00 0.00\n"
|
|
"TER 30\n"
|
|
"CONECT 1 2 \n"
|
|
"CONECT 2 1 \n"
|
|
"CONECT 2 3 \n"
|
|
"CONECT 3 2 \n"
|
|
"CONECT 3 4 \n"
|
|
"CONECT 4 3 \n"
|
|
"CONECT 4 5 \n"
|
|
"CONECT 5 4 \n"
|
|
"CONECT 5 6 \n"
|
|
"CONECT 6 5 \n"
|
|
"CONECT 6 1 \n"
|
|
"CONECT 1 6 \n"
|
|
"CONECT 1 7 \n"
|
|
"CONECT 7 1 \n"
|
|
"CONECT 2 8 \n"
|
|
"CONECT 8 2 \n"
|
|
"CONECT 3 9 \n"
|
|
"CONECT 9 3 \n"
|
|
"CONECT 4 10 \n"
|
|
"CONECT 10 4 \n"
|
|
"CONECT 5 11 \n"
|
|
"CONECT 11 5 \n"
|
|
"CONECT 6 12 \n"
|
|
"CONECT 12 6 \n"
|
|
"CONECT 8 13 \n"
|
|
"CONECT 13 8 \n"
|
|
"CONECT 13 14 \n"
|
|
"CONECT 14 13 \n"
|
|
"CONECT 8 15 \n"
|
|
"CONECT 15 8 \n"
|
|
"CONECT 8 19 \n"
|
|
"CONECT 19 8 \n"
|
|
"CONECT 13 20 \n"
|
|
"CONECT 20 13 \n"
|
|
"CONECT 13 21 \n"
|
|
"CONECT 21 13 \n"
|
|
"CONECT 14 22 \n"
|
|
"CONECT 22 14 \n"
|
|
"CONECT 14 23 \n"
|
|
"CONECT 23 14 \n"
|
|
"CONECT 23 24 \n"
|
|
"CONECT 24 23 \n"
|
|
"CONECT 23 25 \n"
|
|
"CONECT 25 23 \n"
|
|
"CONECT 23 26 \n"
|
|
"CONECT 26 23 \n"
|
|
"CONECT 21 27 \n"
|
|
"CONECT 27 21 \n"
|
|
"CONECT 21 28 \n"
|
|
"CONECT 28 21 \n"
|
|
"CONECT 21 29 \n"
|
|
"CONECT 29 21 \n"
|
|
"MASTER 0 0 0 0 0 0 0 6 26 1 52 0\n"
|
|
"END\n"
|
|
,
|
|
"HEADER Morphine, an opiate\n"
|
|
"COMPND al3058\n"
|
|
"AUTHOR Created by Dave Woodcock at Okanagan University College\n"
|
|
"AUTHOR email:woodcock@okanagan.bc.ca\n"
|
|
"AUTHOR Date revised: Wed Aug 30 12:33:12 2000 GENERATED BY BABEL 1.6 \n"
|
|
"HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 2 C 1 1.400 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 3 C 1 2.106 1.211 0.000 1.00 0.00 \n"
|
|
"HETATM 4 C 1 1.444 2.446 -0.039 1.00 0.00 \n"
|
|
"HETATM 5 C 1 0.047 2.458 0.013 1.00 0.00 \n"
|
|
"HETATM 6 C 1 -0.629 1.243 0.051 1.00 0.00 \n"
|
|
"HETATM 7 C 1 -2.081 1.500 -0.228 1.00 0.00 \n"
|
|
"HETATM 8 C 1 -2.727 0.342 -0.999 1.00 0.00 \n"
|
|
"HETATM 9 C 1 -2.363 -0.953 -0.239 1.00 0.00 \n"
|
|
"HETATM 10 C 1 -0.832 -1.231 -0.285 1.00 0.00 \n"
|
|
"HETATM 11 C 1 -1.885 2.839 -0.975 1.00 0.00 \n"
|
|
"HETATM 12 C 1 -2.772 1.631 1.137 1.00 0.00 \n"
|
|
"HETATM 13 C 1 -2.525 0.318 1.912 1.00 0.00 \n"
|
|
"HETATM 14 N 1 -2.930 -0.855 1.119 1.00 0.00 \n"
|
|
"HETATM 15 C 1 -2.790 -2.096 1.899 1.00 0.00 \n"
|
|
"HETATM 16 H 1 -3.810 0.470 -0.978 1.00 0.00 \n"
|
|
"HETATM 17 C 1 -2.300 0.287 -2.447 1.00 0.00 \n"
|
|
"HETATM 18 C 1 -2.022 1.415 -3.116 1.00 0.00 \n"
|
|
"HETATM 19 C 1 -1.406 2.612 -2.428 1.00 0.00 \n"
|
|
"HETATM 20 H 1 -2.795 3.439 -0.953 1.00 0.00 \n"
|
|
"HETATM 21 O 1 -0.796 3.478 -0.328 1.00 0.00 \n"
|
|
"HETATM 22 H 1 -1.616 3.510 -3.009 1.00 0.00 \n"
|
|
"HETATM 23 O 1 0.011 2.407 -2.414 1.00 0.00 \n"
|
|
"HETATM 24 O 1 2.143 3.606 -0.184 1.00 0.00 \n"
|
|
"HETATM 25 H 1 1.942 -0.943 -0.066 1.00 0.00 \n"
|
|
"HETATM 26 H 1 3.195 1.192 -0.045 1.00 0.00 \n"
|
|
"HETATM 27 H 1 -2.861 -1.784 -0.739 1.00 0.00 \n"
|
|
"HETATM 28 H 1 -0.580 -1.568 -1.291 1.00 0.00 \n"
|
|
"HETATM 29 H 1 -0.568 -2.021 0.414 1.00 0.00 \n"
|
|
"HETATM 30 H 1 -3.842 1.788 0.997 1.00 0.00 \n"
|
|
"HETATM 31 H 1 -2.350 2.469 1.692 1.00 0.00 \n"
|
|
"HETATM 32 H 1 -3.107 0.346 2.833 1.00 0.00 \n"
|
|
"HETATM 33 H 1 -1.471 0.235 2.174 1.00 0.00 \n"
|
|
"HETATM 34 H 1 -3.461 -2.058 2.757 1.00 0.00 \n"
|
|
"HETATM 35 H 1 -1.767 -2.205 2.257 1.00 0.00 \n"
|
|
"HETATM 36 H 1 -3.054 -2.955 1.282 1.00 0.00 \n"
|
|
"HETATM 37 H 1 -2.529 -0.612 -3.019 1.00 0.00 \n"
|
|
"HETATM 38 H 1 -1.956 1.362 -4.203 1.00 0.00 \n"
|
|
"HETATM 39 H 1 0.343 2.320 -3.313 1.00 0.00 \n"
|
|
"HETATM 40 H 1 2.435 3.917 0.680 1.00 0.00 \n"
|
|
"CONECT 1 2 2 6 10\n"
|
|
"CONECT 2 1 1 3 25\n"
|
|
"CONECT 3 2 4 4 26\n"
|
|
"CONECT 4 3 3 5 24\n"
|
|
"CONECT 5 4 6 6 21\n"
|
|
"CONECT 6 1 5 5 7\n"
|
|
"CONECT 7 6 8 11 12\n"
|
|
"CONECT 8 7 9 16 17\n"
|
|
"CONECT 9 8 10 14 27\n"
|
|
"CONECT 10 1 9 28 29\n"
|
|
"CONECT 11 7 19 20 21\n"
|
|
"CONECT 12 7 13 30 31\n"
|
|
"CONECT 13 12 14 32 33\n"
|
|
"CONECT 14 9 13 15\n"
|
|
"CONECT 15 14 34 35 36\n"
|
|
"CONECT 16 8\n"
|
|
"CONECT 17 8 18 18 37\n"
|
|
"CONECT 18 17 17 19 38\n"
|
|
"CONECT 19 11 18 22 23\n"
|
|
"CONECT 20 11\n"
|
|
"CONECT 21 5 11\n"
|
|
"CONECT 22 19\n"
|
|
"CONECT 23 19 39\n"
|
|
"CONECT 24 4 40\n"
|
|
"CONECT 25 2\n"
|
|
"CONECT 26 3\n"
|
|
"CONECT 27 9\n"
|
|
"CONECT 28 10\n"
|
|
"CONECT 29 10\n"
|
|
"CONECT 30 12\n"
|
|
"CONECT 31 12\n"
|
|
"CONECT 32 13\n"
|
|
"CONECT 33 13\n"
|
|
"CONECT 34 15\n"
|
|
"CONECT 35 15\n"
|
|
"CONECT 36 15\n"
|
|
"CONECT 37 17\n"
|
|
"CONECT 38 18\n"
|
|
"CONECT 39 23\n"
|
|
"CONECT 40 24\n"
|
|
"MASTER 0 0 0 0 0 0 0 0 40 0 40 0\n"
|
|
"END\n"
|
|
,
|
|
"HEADER Nicotine, an insecticide\n"
|
|
"COMPND nicotine\n"
|
|
"AUTHOR Created by Dave Woodcock at Okanagan University College\n"
|
|
"AUTHOR email:woodcock@okanagan.bc.ca\n"
|
|
"AUTHOR Date revised: Fri Sep 1 09:41:05 2000 GENERATED BY BABEL 1.6 \n"
|
|
"HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 2 C 1 1.400 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 3 C 1 2.082 1.223 0.000 1.00 0.00 \n"
|
|
"HETATM 4 C 1 1.361 2.420 -0.060 1.00 0.00 \n"
|
|
"HETATM 5 C 1 -0.037 2.388 -0.103 1.00 0.00 \n"
|
|
"HETATM 6 N 1 -0.698 1.182 -0.064 1.00 0.00 \n"
|
|
"HETATM 7 C 1 2.135 -1.320 0.103 1.00 0.00 \n"
|
|
"HETATM 8 H 1 -0.543 -0.944 0.043 1.00 0.00 \n"
|
|
"HETATM 9 H 1 3.168 1.256 0.062 1.00 0.00 \n"
|
|
"HETATM 10 H 1 1.886 3.375 -0.067 1.00 0.00 \n"
|
|
"HETATM 11 H 1 -0.604 3.318 -0.148 1.00 0.00 \n"
|
|
"HETATM 12 H 1 2.087 -1.661 1.139 1.00 0.00 \n"
|
|
"HETATM 13 N 1 1.561 -2.374 -0.749 1.00 0.00 \n"
|
|
"HETATM 14 C 1 3.616 -1.255 -0.318 1.00 0.00 \n"
|
|
"HETATM 15 C 1 3.943 -2.708 -0.713 1.00 0.00 \n"
|
|
"HETATM 16 C 1 2.580 -3.434 -0.690 1.00 0.00 \n"
|
|
"HETATM 17 C 1 1.359 -1.946 -2.144 1.00 0.00 \n"
|
|
"HETATM 18 H 1 4.247 -0.910 0.502 1.00 0.00 \n"
|
|
"HETATM 19 H 1 3.736 -0.608 -1.187 1.00 0.00 \n"
|
|
"HETATM 20 H 1 4.627 -3.166 0.001 1.00 0.00 \n"
|
|
"HETATM 21 H 1 4.371 -2.732 -1.715 1.00 0.00 \n"
|
|
"HETATM 22 H 1 2.475 -3.968 0.255 1.00 0.00 \n"
|
|
"HETATM 23 H 1 2.490 -4.135 -1.520 1.00 0.00 \n"
|
|
"HETATM 24 H 1 2.299 -1.632 -2.594 1.00 0.00 \n"
|
|
"HETATM 25 H 1 0.648 -1.122 -2.190 1.00 0.00 \n"
|
|
"HETATM 26 H 1 0.956 -2.781 -2.717 1.00 0.00 \n"
|
|
"CONECT 1 2 2 6 8\n"
|
|
"CONECT 2 1 1 3 7\n"
|
|
"CONECT 3 2 4 4 9\n"
|
|
"CONECT 4 3 3 5 10\n"
|
|
"CONECT 5 4 6 6 11\n"
|
|
"CONECT 6 1 5 5\n"
|
|
"CONECT 7 2 12 13 14\n"
|
|
"CONECT 8 1\n"
|
|
"CONECT 9 3\n"
|
|
"CONECT 10 4\n"
|
|
"CONECT 11 5\n"
|
|
"CONECT 12 7\n"
|
|
"CONECT 13 7 16 17\n"
|
|
"CONECT 14 7 15 18 19\n"
|
|
"CONECT 15 14 16 20 21\n"
|
|
"CONECT 16 13 15 22 23\n"
|
|
"CONECT 17 13 24 25 26\n"
|
|
"CONECT 18 14\n"
|
|
"CONECT 19 14\n"
|
|
"CONECT 20 15\n"
|
|
"CONECT 21 15\n"
|
|
"CONECT 22 16\n"
|
|
"CONECT 23 16\n"
|
|
"CONECT 24 17\n"
|
|
"CONECT 25 17\n"
|
|
"CONECT 26 17\n"
|
|
"MASTER 0 0 0 0 0 0 0 0 26 0 26 0\n"
|
|
"END\n"
|
|
,
|
|
"HEADER Procaine: Novocaine, a local anesthetic\n"
|
|
"COMPND al3080\n"
|
|
"AUTHOR Created by Dave Woodcock at Okanagan University College\n"
|
|
"AUTHOR email:woodcock@okanagan.bc.ca\n"
|
|
"AUTHOR Date revised: Wed Aug 30 12:33:12 2000 GENERATED BY BABEL 1.6 \n"
|
|
"HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 2 C 1 1.399 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 3 C 1 2.099 1.211 0.000 1.00 0.00 \n"
|
|
"HETATM 4 C 1 1.398 2.422 0.001 1.00 0.00 \n"
|
|
"HETATM 5 C 1 -0.001 2.421 0.002 1.00 0.00 \n"
|
|
"HETATM 6 C 1 -0.702 1.211 0.002 1.00 0.00 \n"
|
|
"HETATM 7 N 1 -2.104 1.210 0.003 1.00 0.00 \n"
|
|
"HETATM 8 C 1 3.511 1.212 0.000 1.00 0.00 \n"
|
|
"HETATM 9 O 1 4.107 2.255 -0.002 1.00 0.00 \n"
|
|
"HETATM 10 O 1 4.172 0.056 0.011 1.00 0.00 \n"
|
|
"HETATM 11 C 1 5.562 0.269 0.112 1.00 0.00 \n"
|
|
"HETATM 12 C 1 6.275 -1.096 0.162 1.00 0.00 \n"
|
|
"HETATM 13 H 1 -0.542 -0.946 0.000 1.00 0.00 \n"
|
|
"HETATM 14 H 1 1.942 -0.945 -0.001 1.00 0.00 \n"
|
|
"HETATM 15 H 1 1.940 3.368 0.001 1.00 0.00 \n"
|
|
"HETATM 16 H 1 -0.544 3.367 0.004 1.00 0.00 \n"
|
|
"HETATM 17 H 1 -2.613 0.334 0.002 1.00 0.00 \n"
|
|
"HETATM 18 H 1 5.776 0.831 1.021 1.00 0.00 \n"
|
|
"HETATM 19 H 1 5.912 0.827 -0.758 1.00 0.00 \n"
|
|
"HETATM 20 H 1 5.949 -1.682 -0.697 1.00 0.00 \n"
|
|
"HETATM 21 H 1 5.984 -1.614 1.076 1.00 0.00 \n"
|
|
"HETATM 22 N 1 7.741 -0.935 0.107 1.00 0.00 \n"
|
|
"HETATM 23 C 1 8.433 -2.206 -0.184 1.00 0.00 \n"
|
|
"HETATM 24 C 1 8.171 -3.279 0.896 1.00 0.00 \n"
|
|
"HETATM 25 C 1 8.301 -0.239 1.281 1.00 0.00 \n"
|
|
"HETATM 26 C 1 8.683 1.204 0.891 1.00 0.00 \n"
|
|
"HETATM 27 H 1 -2.613 2.087 0.004 1.00 0.00 \n"
|
|
"HETATM 28 H 1 9.505 -2.021 -0.249 1.00 0.00 \n"
|
|
"HETATM 29 H 1 8.091 -2.587 -1.146 1.00 0.00 \n"
|
|
"HETATM 30 H 1 7.118 -3.559 0.896 1.00 0.00 \n"
|
|
"HETATM 31 H 1 8.444 -2.898 1.879 1.00 0.00 \n"
|
|
"HETATM 32 H 1 8.770 -4.162 0.675 1.00 0.00 \n"
|
|
"HETATM 33 H 1 9.205 -0.743 1.624 1.00 0.00 \n"
|
|
"HETATM 34 H 1 7.579 -0.223 2.098 1.00 0.00 \n"
|
|
"HETATM 35 H 1 7.804 1.747 0.546 1.00 0.00 \n"
|
|
"HETATM 36 H 1 9.424 1.176 0.092 1.00 0.00 \n"
|
|
"HETATM 37 H 1 9.105 1.714 1.757 1.00 0.00 \n"
|
|
"CONECT 1 2 2 6 13\n"
|
|
"CONECT 2 1 1 3 14\n"
|
|
"CONECT 3 2 4 4 8\n"
|
|
"CONECT 4 3 3 5 15\n"
|
|
"CONECT 5 4 6 6 16\n"
|
|
"CONECT 6 1 5 5 7\n"
|
|
"CONECT 7 6 17 27\n"
|
|
"CONECT 8 3 9 9 10\n"
|
|
"CONECT 9 8 8\n"
|
|
"CONECT 10 8 11\n"
|
|
"CONECT 11 10 12 18 19\n"
|
|
"CONECT 12 11 20 21 22\n"
|
|
"CONECT 13 1\n"
|
|
"CONECT 14 2\n"
|
|
"CONECT 15 4\n"
|
|
"CONECT 16 5\n"
|
|
"CONECT 17 7\n"
|
|
"CONECT 18 11\n"
|
|
"CONECT 19 11\n"
|
|
"CONECT 20 12\n"
|
|
"CONECT 21 12\n"
|
|
"CONECT 22 12 23 25\n"
|
|
"CONECT 23 22 24 28 29\n"
|
|
"CONECT 24 23 30 31 32\n"
|
|
"CONECT 25 22 26 33 34\n"
|
|
"CONECT 26 25 35 36 37\n"
|
|
"CONECT 27 7\n"
|
|
"CONECT 28 23\n"
|
|
"CONECT 29 23\n"
|
|
"CONECT 30 24\n"
|
|
"CONECT 31 24\n"
|
|
"CONECT 32 24\n"
|
|
"CONECT 33 25\n"
|
|
"CONECT 34 25\n"
|
|
"CONECT 35 26\n"
|
|
"CONECT 36 26\n"
|
|
"CONECT 37 26\n"
|
|
"MASTER 0 0 0 0 0 0 0 0 37 0 37 0\n"
|
|
"END\n"
|
|
,
|
|
"HEADER Sucrose octaoleate: Olestra-like non-hydrolyzing fat\n"
|
|
"COMPND jb15oles\n"
|
|
"AUTHOR Created by Dave Woodcock at Okanagan University College\n"
|
|
"AUTHOR email:woodcock@okanagan.bc.ca\n"
|
|
"AUTHOR Date revised: Wed Sep 20 16:26:54 2000 GENERATED BY BABEL 1.6 \n"
|
|
"HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 2 C 1 1.543 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 3 C 1 2.023 1.465 0.000 1.00 0.00 \n"
|
|
"HETATM 4 C 1 1.448 2.115 1.276 1.00 0.00 \n"
|
|
"HETATM 5 C 1 -0.094 1.986 1.258 1.00 0.00 \n"
|
|
"HETATM 6 O 1 -0.446 0.620 1.189 1.00 0.00 \n"
|
|
"HETATM 7 O 1 -0.682 2.630 0.148 1.00 0.00 \n"
|
|
"HETATM 8 C 1 -0.713 4.011 -0.142 1.00 0.00 \n"
|
|
"HETATM 9 C 1 -1.600 4.135 -1.401 1.00 0.00 \n"
|
|
"HETATM 10 C 1 -1.324 4.924 0.946 1.00 0.00 \n"
|
|
"HETATM 11 O 1 0.576 4.533 -0.389 1.00 0.00 \n"
|
|
"HETATM 12 C 1 0.436 5.938 -0.395 1.00 0.00 \n"
|
|
"HETATM 13 C 1 -0.617 6.269 0.681 1.00 0.00 \n"
|
|
"HETATM 14 C 1 1.756 6.671 -0.084 1.00 0.00 \n"
|
|
"HETATM 15 O 1 2.227 6.278 1.183 1.00 0.00 \n"
|
|
"HETATM 16 O 1 -1.499 7.264 0.209 1.00 0.00 \n"
|
|
"HETATM 17 O 1 -1.029 4.475 2.250 1.00 0.00 \n"
|
|
"HETATM 18 O 1 -1.000 3.465 -2.486 1.00 0.00 \n"
|
|
"HETATM 19 C 1 -0.514 -1.457 -0.089 1.00 0.00 \n"
|
|
"HETATM 20 O 1 -1.922 -1.490 0.008 1.00 0.00 \n"
|
|
"HETATM 21 O 1 2.044 -0.707 -1.115 1.00 0.00 \n"
|
|
"HETATM 22 O 1 3.434 1.488 -0.024 1.00 0.00 \n"
|
|
"HETATM 23 O 1 1.870 3.459 1.361 1.00 0.00 \n"
|
|
"HETATM 24 C 1 -2.482 -2.432 -0.753 1.00 0.00 \n"
|
|
"HETATM 25 O 1 -3.315 -2.099 -1.556 1.00 0.00 \n"
|
|
"HETATM 26 C 1 -2.336 -3.895 -0.434 1.00 0.00 \n"
|
|
"HETATM 27 C 1 -3.583 -4.668 -0.927 1.00 0.00 \n"
|
|
"HETATM 28 C 1 -3.416 -6.194 -0.736 1.00 0.00 \n"
|
|
"HETATM 29 C 1 -4.686 -6.939 -1.212 1.00 0.00 \n"
|
|
"HETATM 30 C 1 -4.492 -8.472 -1.146 1.00 0.00 \n"
|
|
"HETATM 31 C 1 -5.779 -9.194 -1.608 1.00 0.00 \n"
|
|
"HETATM 32 C 1 -5.580 -10.727 -1.651 1.00 0.00 \n"
|
|
"HETATM 33 C 1 -6.868 -11.389 -2.094 1.00 0.00 \n"
|
|
"HETATM 34 C 1 -6.933 -12.683 -2.447 1.00 0.00 \n"
|
|
"HETATM 35 C 1 -5.725 -13.593 -2.433 1.00 0.00 \n"
|
|
"HETATM 36 C 1 -6.164 -15.030 -2.794 1.00 0.00 \n"
|
|
"HETATM 37 C 1 -4.957 -15.993 -2.791 1.00 0.00 \n"
|
|
"HETATM 38 C 1 -5.423 -17.419 -3.153 1.00 0.00 \n"
|
|
"HETATM 39 C 1 -4.225 -18.393 -3.146 1.00 0.00 \n"
|
|
"HETATM 40 C 1 -4.700 -19.818 -3.505 1.00 0.00 \n"
|
|
"HETATM 41 C 1 3.344 -0.983 -0.999 1.00 0.00 \n"
|
|
"HETATM 42 O 1 4.098 -0.665 -1.882 1.00 0.00 \n"
|
|
"HETATM 43 C 1 3.844 -1.849 0.124 1.00 0.00 \n"
|
|
"HETATM 44 C 1 5.081 -2.680 -0.284 1.00 0.00 \n"
|
|
"HETATM 45 C 1 5.532 -3.506 0.946 1.00 0.00 \n"
|
|
"HETATM 46 C 1 6.768 -4.378 0.668 1.00 0.00 \n"
|
|
"HETATM 47 C 1 7.108 -5.157 1.969 1.00 0.00 \n"
|
|
"HETATM 48 C 1 8.283 -6.109 1.808 1.00 0.00 \n"
|
|
"HETATM 49 C 1 8.489 -6.845 3.177 1.00 0.00 \n"
|
|
"HETATM 50 C 1 9.603 -7.867 3.101 1.00 0.00 \n"
|
|
"HETATM 51 C 1 9.838 -8.686 4.139 1.00 0.00 \n"
|
|
"HETATM 52 C 1 8.989 -8.622 5.392 1.00 0.00 \n"
|
|
"HETATM 53 C 1 9.509 -9.601 6.463 1.00 0.00 \n"
|
|
"HETATM 54 C 1 8.612 -9.509 7.718 1.00 0.00 \n"
|
|
"HETATM 55 C 1 9.090 -10.491 8.808 1.00 0.00 \n"
|
|
"HETATM 56 C 1 8.155 -10.395 10.033 1.00 0.00 \n"
|
|
"HETATM 57 C 1 8.599 -11.385 11.130 1.00 0.00 \n"
|
|
"HETATM 58 C 1 3.954 2.643 0.391 1.00 0.00 \n"
|
|
"HETATM 59 O 1 4.364 2.722 1.520 1.00 0.00 \n"
|
|
"HETATM 60 C 1 3.833 3.903 -0.422 1.00 0.00 \n"
|
|
"HETATM 61 C 1 5.113 4.138 -1.254 1.00 0.00 \n"
|
|
"HETATM 62 C 1 5.001 5.470 -2.030 1.00 0.00 \n"
|
|
"HETATM 63 C 1 6.274 5.721 -2.868 1.00 0.00 \n"
|
|
"HETATM 64 C 1 6.142 7.042 -3.658 1.00 0.00 \n"
|
|
"HETATM 65 C 1 7.424 7.302 -4.480 1.00 0.00 \n"
|
|
"HETATM 66 C 1 7.292 8.604 -5.302 1.00 0.00 \n"
|
|
"HETATM 67 C 1 8.567 8.842 -6.080 1.00 0.00 \n"
|
|
"HETATM 68 C 1 8.673 9.819 -6.994 1.00 0.00 \n"
|
|
"HETATM 69 C 1 7.518 10.739 -7.321 1.00 0.00 \n"
|
|
"HETATM 70 C 1 7.962 11.764 -8.388 1.00 0.00 \n"
|
|
"HETATM 71 C 1 6.793 12.704 -8.749 1.00 0.00 \n"
|
|
"HETATM 72 C 1 7.240 13.712 -9.829 1.00 0.00 \n"
|
|
"HETATM 73 C 1 6.069 14.649 -10.192 1.00 0.00 \n"
|
|
"HETATM 74 C 1 6.510 15.654 -11.277 1.00 0.00 \n"
|
|
"HETATM 75 C 1 1.563 4.034 2.524 1.00 0.00 \n"
|
|
"HETATM 76 O 1 0.994 5.094 2.507 1.00 0.00 \n"
|
|
"HETATM 77 C 1 2.204 3.624 3.820 1.00 0.00 \n"
|
|
"HETATM 78 C 1 1.081 3.461 4.864 1.00 0.00 \n"
|
|
"HETATM 79 C 1 1.646 2.985 6.219 1.00 0.00 \n"
|
|
"HETATM 80 C 1 0.495 2.893 7.242 1.00 0.00 \n"
|
|
"HETATM 81 C 1 0.991 2.293 8.574 1.00 0.00 \n"
|
|
"HETATM 82 C 1 -0.180 2.239 9.577 1.00 0.00 \n"
|
|
"HETATM 83 C 1 0.252 1.529 10.878 1.00 0.00 \n"
|
|
"HETATM 84 C 1 -0.909 1.516 11.848 1.00 0.00 \n"
|
|
"HETATM 85 C 1 -1.007 0.609 12.832 1.00 0.00 \n"
|
|
"HETATM 86 C 1 0.023 -0.485 13.013 1.00 0.00 \n"
|
|
"HETATM 87 C 1 -0.255 -1.246 14.326 1.00 0.00 \n"
|
|
"HETATM 88 C 1 0.758 -2.396 14.494 1.00 0.00 \n"
|
|
"HETATM 89 C 1 0.465 -3.168 15.798 1.00 0.00 \n"
|
|
"HETATM 90 C 1 1.443 -4.352 15.937 1.00 0.00 \n"
|
|
"HETATM 91 C 1 1.138 -5.136 17.229 1.00 0.00 \n"
|
|
"HETATM 92 C 1 -1.640 3.717 -3.628 1.00 0.00 \n"
|
|
"HETATM 93 O 1 -1.012 4.078 -4.590 1.00 0.00 \n"
|
|
"HETATM 94 C 1 -3.121 3.488 -3.752 1.00 0.00 \n"
|
|
"HETATM 95 C 1 -3.553 3.549 -5.232 1.00 0.00 \n"
|
|
"HETATM 96 C 1 -5.083 3.368 -5.331 1.00 0.00 \n"
|
|
"HETATM 97 C 1 -5.545 3.449 -6.801 1.00 0.00 \n"
|
|
"HETATM 98 C 1 -7.080 3.295 -6.870 1.00 0.00 \n"
|
|
"HETATM 99 C 1 -7.563 3.372 -8.334 1.00 0.00 \n"
|
|
"HETATM 100 C 1 -9.099 3.230 -8.385 1.00 0.00 \n"
|
|
"HETATM 101 C 1 -9.579 3.302 -9.818 1.00 0.00 \n"
|
|
"HETATM 102 C 1 -10.886 3.239 -10.119 1.00 0.00 \n"
|
|
"HETATM 103 C 1 -11.934 3.095 -9.037 1.00 0.00 \n"
|
|
"HETATM 104 C 1 -13.340 3.036 -9.669 1.00 0.00 \n"
|
|
"HETATM 105 C 1 -14.403 2.883 -8.561 1.00 0.00 \n"
|
|
"HETATM 106 C 1 -15.815 2.830 -9.181 1.00 0.00 \n"
|
|
"HETATM 107 C 1 -16.867 2.668 -8.064 1.00 0.00 \n"
|
|
"HETATM 108 C 1 -18.283 2.619 -8.671 1.00 0.00 \n"
|
|
"HETATM 109 C 1 -2.001 7.975 1.218 1.00 0.00 \n"
|
|
"HETATM 110 O 1 -3.001 7.595 1.768 1.00 0.00 \n"
|
|
"HETATM 111 C 1 -1.156 9.034 1.872 1.00 0.00 \n"
|
|
"HETATM 112 C 1 -1.534 10.432 1.344 1.00 0.00 \n"
|
|
"HETATM 113 C 1 -0.625 11.493 2.001 1.00 0.00 \n"
|
|
"HETATM 114 C 1 -0.976 12.902 1.479 1.00 0.00 \n"
|
|
"HETATM 115 C 1 -0.062 13.955 2.143 1.00 0.00 \n"
|
|
"HETATM 116 C 1 -0.432 15.365 1.636 1.00 0.00 \n"
|
|
"HETATM 117 C 1 0.472 16.432 2.289 1.00 0.00 \n"
|
|
"HETATM 118 C 1 0.070 17.801 1.786 1.00 0.00 \n"
|
|
"HETATM 119 C 1 0.739 18.910 2.133 1.00 0.00 \n"
|
|
"HETATM 120 C 1 1.947 18.864 3.043 1.00 0.00 \n"
|
|
"HETATM 121 C 1 2.466 20.301 3.261 1.00 0.00 \n"
|
|
"HETATM 122 C 1 3.707 20.302 4.178 1.00 0.00 \n"
|
|
"HETATM 123 C 1 4.204 21.750 4.364 1.00 0.00 \n"
|
|
"HETATM 124 C 1 5.448 21.780 5.275 1.00 0.00 \n"
|
|
"HETATM 125 C 1 5.933 23.236 5.440 1.00 0.00 \n"
|
|
"HETATM 126 C 1 -1.676 5.203 3.160 1.00 0.00 \n"
|
|
"HETATM 127 O 1 -1.395 6.362 3.326 1.00 0.00 \n"
|
|
"HETATM 128 C 1 -2.722 4.564 4.031 1.00 0.00 \n"
|
|
"HETATM 129 C 1 -3.529 5.657 4.765 1.00 0.00 \n"
|
|
"HETATM 130 C 1 -4.616 5.007 5.648 1.00 0.00 \n"
|
|
"HETATM 131 C 1 -5.417 6.088 6.405 1.00 0.00 \n"
|
|
"HETATM 132 C 1 -6.505 5.421 7.274 1.00 0.00 \n"
|
|
"HETATM 133 C 1 -7.276 6.485 8.085 1.00 0.00 \n"
|
|
"HETATM 134 C 1 -8.342 5.803 8.967 1.00 0.00 \n"
|
|
"HETATM 135 C 1 -8.999 6.835 9.859 1.00 0.00 \n"
|
|
"HETATM 136 C 1 -10.265 7.250 9.698 1.00 0.00 \n"
|
|
"HETATM 137 C 1 -11.161 6.729 8.595 1.00 0.00 \n"
|
|
"HETATM 138 C 1 -12.519 7.460 8.650 1.00 0.00 \n"
|
|
"HETATM 139 C 1 -13.450 6.941 7.534 1.00 0.00 \n"
|
|
"HETATM 140 C 1 -14.810 7.665 7.610 1.00 0.00 \n"
|
|
"HETATM 141 C 1 -15.745 7.150 6.496 1.00 0.00 \n"
|
|
"HETATM 142 C 1 -17.110 7.866 6.583 1.00 0.00 \n"
|
|
"HETATM 143 C 1 2.842 7.281 1.802 1.00 0.00 \n"
|
|
"HETATM 144 O 1 2.205 8.253 2.118 1.00 0.00 \n"
|
|
"HETATM 145 C 1 4.220 7.092 2.370 1.00 0.00 \n"
|
|
"HETATM 146 C 1 4.473 8.156 3.459 1.00 0.00 \n"
|
|
"HETATM 147 C 1 5.893 8.017 4.051 1.00 0.00 \n"
|
|
"HETATM 148 C 1 6.113 9.105 5.125 1.00 0.00 \n"
|
|
"HETATM 149 C 1 7.536 9.013 5.717 1.00 0.00 \n"
|
|
"HETATM 150 C 1 7.731 10.123 6.772 1.00 0.00 \n"
|
|
"HETATM 151 C 1 9.153 10.065 7.368 1.00 0.00 \n"
|
|
"HETATM 152 C 1 9.319 11.173 8.385 1.00 0.00 \n"
|
|
"HETATM 153 C 1 10.461 11.337 9.067 1.00 0.00 \n"
|
|
"HETATM 154 C 1 11.643 10.413 8.868 1.00 0.00 \n"
|
|
"HETATM 155 C 1 12.819 10.884 9.749 1.00 0.00 \n"
|
|
"HETATM 156 C 1 14.028 9.942 9.572 1.00 0.00 \n"
|
|
"HETATM 157 C 1 15.194 10.418 10.464 1.00 0.00 \n"
|
|
"HETATM 158 C 1 16.397 9.465 10.312 1.00 0.00 \n"
|
|
"HETATM 159 C 1 17.555 9.936 11.217 1.00 0.00 \n"
|
|
"HETATM 160 C 1 18.753 8.973 11.081 1.00 0.00 \n"
|
|
"HETATM 161 C 1 19.907 9.437 11.992 1.00 0.00 \n"
|
|
"HETATM 162 C 1 7.637 -11.294 12.332 1.00 0.00 \n"
|
|
"HETATM 163 C 1 8.066 -12.287 13.432 1.00 0.00 \n"
|
|
"HETATM 164 C 1 -3.503 -20.792 -3.494 1.00 0.00 \n"
|
|
"HETATM 165 C 1 -3.976 -22.215 -3.853 1.00 0.00 \n"
|
|
"HETATM 166 C 1 2.094 -6.341 17.349 1.00 0.00 \n"
|
|
"HETATM 167 C 1 1.786 -7.131 18.637 1.00 0.00 \n"
|
|
"HETATM 168 C 1 5.336 16.589 -11.634 1.00 0.00 \n"
|
|
"HETATM 169 C 1 5.771 17.593 -12.721 1.00 0.00 \n"
|
|
"HETATM 170 C 1 7.177 23.279 6.350 1.00 0.00 \n"
|
|
"HETATM 171 C 1 7.661 24.734 6.509 1.00 0.00 \n"
|
|
"HETATM 172 C 1 -19.327 2.450 -7.548 1.00 0.00 \n"
|
|
"HETATM 173 C 1 -20.747 2.406 -8.149 1.00 0.00 \n"
|
|
"HETATM 174 C 1 -18.044 7.350 5.470 1.00 0.00 \n"
|
|
"HETATM 175 C 1 -19.412 8.057 5.560 1.00 0.00 \n"
|
|
"HETATM 176 H 1 -0.368 0.553 -0.864 1.00 0.00 \n"
|
|
"HETATM 177 H 1 1.874 -0.482 0.920 1.00 0.00 \n"
|
|
"HETATM 178 H 1 1.632 1.978 -0.879 1.00 0.00 \n"
|
|
"HETATM 179 H 1 1.826 1.557 2.131 1.00 0.00 \n"
|
|
"HETATM 180 H 1 -0.503 2.395 2.180 1.00 0.00 \n"
|
|
"HETATM 181 H 1 -1.766 5.183 -1.654 1.00 0.00 \n"
|
|
"HETATM 182 H 1 -2.562 3.672 -1.182 1.00 0.00 \n"
|
|
"HETATM 183 H 1 -2.404 5.015 0.817 1.00 0.00 \n"
|
|
"HETATM 184 H 1 0.079 6.263 -1.372 1.00 0.00 \n"
|
|
"HETATM 185 H 1 -0.107 6.607 1.580 1.00 0.00 \n"
|
|
"HETATM 186 H 1 1.568 7.745 -0.111 1.00 0.00 \n"
|
|
"HETATM 187 H 1 2.495 6.425 -0.844 1.00 0.00 \n"
|
|
"HETATM 188 H 1 -0.089 -2.043 0.726 1.00 0.00 \n"
|
|
"HETATM 189 H 1 -0.191 -1.883 -1.040 1.00 0.00 \n"
|
|
"HETATM 190 H 1 -2.226 -4.025 0.643 1.00 0.00 \n"
|
|
"HETATM 191 H 1 -1.448 -4.280 -0.936 1.00 0.00 \n"
|
|
"HETATM 192 H 1 -3.732 -4.461 -1.987 1.00 0.00 \n"
|
|
"HETATM 193 H 1 -4.457 -4.327 -0.372 1.00 0.00 \n"
|
|
"HETATM 194 H 1 -3.242 -6.413 0.317 1.00 0.00 \n"
|
|
"HETATM 195 H 1 -2.560 -6.535 -1.319 1.00 0.00 \n"
|
|
"HETATM 196 H 1 -4.902 -6.654 -2.241 1.00 0.00 \n"
|
|
"HETATM 197 H 1 -5.527 -6.653 -0.579 1.00 0.00 \n"
|
|
"HETATM 198 H 1 -4.259 -8.767 -0.123 1.00 0.00 \n"
|
|
"HETATM 199 H 1 -3.666 -8.756 -1.799 1.00 0.00 \n"
|
|
"HETATM 200 H 1 -6.047 -8.844 -2.605 1.00 0.00 \n"
|
|
"HETATM 201 H 1 -6.588 -8.955 -0.918 1.00 0.00 \n"
|
|
"HETATM 202 H 1 -5.310 -11.089 -0.659 1.00 0.00 \n"
|
|
"HETATM 203 H 1 -4.783 -10.967 -2.355 1.00 0.00 \n"
|
|
"HETATM 204 H 1 -7.781 -10.795 -2.125 1.00 0.00 \n"
|
|
"HETATM 205 H 1 -7.896 -13.091 -2.754 1.00 0.00 \n"
|
|
"HETATM 206 H 1 -5.275 -13.588 -1.440 1.00 0.00 \n"
|
|
"HETATM 207 H 1 -4.997 -13.243 -3.164 1.00 0.00 \n"
|
|
"HETATM 208 H 1 -6.618 -15.028 -3.785 1.00 0.00 \n"
|
|
"HETATM 209 H 1 -6.898 -15.374 -2.065 1.00 0.00 \n"
|
|
"HETATM 210 H 1 -4.502 -16.000 -1.801 1.00 0.00 \n"
|
|
"HETATM 211 H 1 -4.222 -15.655 -3.522 1.00 0.00 \n"
|
|
"HETATM 212 H 1 -5.875 -17.411 -4.145 1.00 0.00 \n"
|
|
"HETATM 213 H 1 -6.163 -17.753 -2.425 1.00 0.00 \n"
|
|
"HETATM 214 H 1 -3.773 -18.402 -2.155 1.00 0.00 \n"
|
|
"HETATM 215 H 1 -3.486 -18.063 -3.876 1.00 0.00 \n"
|
|
"HETATM 216 H 1 -5.150 -19.810 -4.498 1.00 0.00 \n"
|
|
"HETATM 217 H 1 -5.441 -20.147 -2.777 1.00 0.00 \n"
|
|
"HETATM 218 H 1 3.046 -2.532 0.416 1.00 0.00 \n"
|
|
"HETATM 219 H 1 4.102 -1.216 0.975 1.00 0.00 \n"
|
|
"HETATM 220 H 1 5.884 -2.006 -0.580 1.00 0.00 \n"
|
|
"HETATM 221 H 1 4.829 -3.337 -1.117 1.00 0.00 \n"
|
|
"HETATM 222 H 1 4.717 -4.156 1.264 1.00 0.00 \n"
|
|
"HETATM 223 H 1 5.773 -2.820 1.759 1.00 0.00 \n"
|
|
"HETATM 224 H 1 7.605 -3.757 0.345 1.00 0.00 \n"
|
|
"HETATM 225 H 1 6.511 -5.083 -0.123 1.00 0.00 \n"
|
|
"HETATM 226 H 1 6.244 -5.737 2.294 1.00 0.00 \n"
|
|
"HETATM 227 H 1 7.378 -4.451 2.755 1.00 0.00 \n"
|
|
"HETATM 228 H 1 9.158 -5.517 1.539 1.00 0.00 \n"
|
|
"HETATM 229 H 1 8.056 -6.812 1.007 1.00 0.00 \n"
|
|
"HETATM 230 H 1 7.572 -7.372 3.439 1.00 0.00 \n"
|
|
"HETATM 231 H 1 8.718 -6.129 3.967 1.00 0.00 \n"
|
|
"HETATM 232 H 1 10.222 -7.926 2.206 1.00 0.00 \n"
|
|
"HETATM 233 H 1 10.647 -9.413 4.074 1.00 0.00 \n"
|
|
"HETATM 234 H 1 7.960 -8.886 5.148 1.00 0.00 \n"
|
|
"HETATM 235 H 1 9.015 -7.611 5.799 1.00 0.00 \n"
|
|
"HETATM 236 H 1 10.534 -9.341 6.725 1.00 0.00 \n"
|
|
"HETATM 237 H 1 9.481 -10.616 6.068 1.00 0.00 \n"
|
|
"HETATM 238 H 1 7.586 -9.753 7.443 1.00 0.00 \n"
|
|
"HETATM 239 H 1 8.644 -8.493 8.111 1.00 0.00 \n"
|
|
"HETATM 240 H 1 10.108 -10.239 9.105 1.00 0.00 \n"
|
|
"HETATM 241 H 1 9.070 -11.507 8.415 1.00 0.00 \n"
|
|
"HETATM 242 H 1 7.136 -10.633 9.726 1.00 0.00 \n"
|
|
"HETATM 243 H 1 8.182 -9.380 10.429 1.00 0.00 \n"
|
|
"HETATM 244 H 1 9.611 -11.139 11.453 1.00 0.00 \n"
|
|
"HETATM 245 H 1 8.585 -12.399 10.730 1.00 0.00 \n"
|
|
"HETATM 246 H 1 3.697 4.738 0.262 1.00 0.00 \n"
|
|
"HETATM 247 H 1 2.973 3.837 -1.086 1.00 0.00 \n"
|
|
"HETATM 248 H 1 5.244 3.316 -1.956 1.00 0.00 \n"
|
|
"HETATM 249 H 1 5.973 4.181 -0.585 1.00 0.00 \n"
|
|
"HETATM 250 H 1 4.873 6.289 -1.322 1.00 0.00 \n"
|
|
"HETATM 251 H 1 4.136 5.428 -2.692 1.00 0.00 \n"
|
|
"HETATM 252 H 1 6.415 4.896 -3.567 1.00 0.00 \n"
|
|
"HETATM 253 H 1 7.137 5.781 -2.205 1.00 0.00 \n"
|
|
"HETATM 254 H 1 5.987 7.867 -2.962 1.00 0.00 \n"
|
|
"HETATM 255 H 1 5.288 6.976 -4.332 1.00 0.00 \n"
|
|
"HETATM 256 H 1 7.592 6.466 -5.158 1.00 0.00 \n"
|
|
"HETATM 257 H 1 8.273 7.389 -3.801 1.00 0.00 \n"
|
|
"HETATM 258 H 1 7.117 9.443 -4.629 1.00 0.00 \n"
|
|
"HETATM 259 H 1 6.453 8.510 -5.991 1.00 0.00 \n"
|
|
"HETATM 260 H 1 9.432 8.207 -5.887 1.00 0.00 \n"
|
|
"HETATM 261 H 1 9.620 9.946 -7.519 1.00 0.00 \n"
|
|
"HETATM 262 H 1 7.205 11.266 -6.419 1.00 0.00 \n"
|
|
"HETATM 263 H 1 6.685 10.153 -7.709 1.00 0.00 \n"
|
|
"HETATM 264 H 1 8.285 11.232 -9.283 1.00 0.00 \n"
|
|
"HETATM 265 H 1 8.793 12.353 -8.000 1.00 0.00 \n"
|
|
"HETATM 266 H 1 6.474 13.244 -7.858 1.00 0.00 \n"
|
|
"HETATM 267 H 1 5.958 12.114 -9.129 1.00 0.00 \n"
|
|
"HETATM 268 H 1 7.559 13.171 -10.720 1.00 0.00 \n"
|
|
"HETATM 269 H 1 8.073 14.304 -9.450 1.00 0.00 \n"
|
|
"HETATM 270 H 1 5.753 15.194 -9.302 1.00 0.00 \n"
|
|
"HETATM 271 H 1 5.234 14.057 -10.566 1.00 0.00 \n"
|
|
"HETATM 272 H 1 6.824 15.110 -12.168 1.00 0.00 \n"
|
|
"HETATM 273 H 1 7.346 16.246 -10.905 1.00 0.00 \n"
|
|
"HETATM 274 H 1 2.891 4.405 4.144 1.00 0.00 \n"
|
|
"HETATM 275 H 1 2.753 2.690 3.706 1.00 0.00 \n"
|
|
"HETATM 276 H 1 0.360 2.729 4.502 1.00 0.00 \n"
|
|
"HETATM 277 H 1 0.578 4.420 4.999 1.00 0.00 \n"
|
|
"HETATM 278 H 1 2.396 3.692 6.575 1.00 0.00 \n"
|
|
"HETATM 279 H 1 2.104 2.004 6.094 1.00 0.00 \n"
|
|
"HETATM 280 H 1 -0.293 2.257 6.838 1.00 0.00 \n"
|
|
"HETATM 281 H 1 0.092 3.890 7.420 1.00 0.00 \n"
|
|
"HETATM 282 H 1 1.792 2.910 8.980 1.00 0.00 \n"
|
|
"HETATM 283 H 1 1.366 1.285 8.397 1.00 0.00 \n"
|
|
"HETATM 284 H 1 -1.010 1.689 9.134 1.00 0.00 \n"
|
|
"HETATM 285 H 1 -0.503 3.254 9.807 1.00 0.00 \n"
|
|
"HETATM 286 H 1 1.090 2.062 11.326 1.00 0.00 \n"
|
|
"HETATM 287 H 1 0.555 0.509 10.641 1.00 0.00 \n"
|
|
"HETATM 288 H 1 -1.682 2.279 11.759 1.00 0.00 \n"
|
|
"HETATM 289 H 1 -1.860 0.654 13.508 1.00 0.00 \n"
|
|
"HETATM 290 H 1 1.020 -0.047 13.053 1.00 0.00 \n"
|
|
"HETATM 291 H 1 -0.037 -1.180 12.176 1.00 0.00 \n"
|
|
"HETATM 292 H 1 -1.264 -1.658 14.297 1.00 0.00 \n"
|
|
"HETATM 293 H 1 -0.170 -0.560 15.169 1.00 0.00 \n"
|
|
"HETATM 294 H 1 1.769 -1.990 14.531 1.00 0.00 \n"
|
|
"HETATM 295 H 1 0.675 -3.076 13.646 1.00 0.00 \n"
|
|
"HETATM 296 H 1 -0.557 -3.546 15.772 1.00 0.00 \n"
|
|
"HETATM 297 H 1 0.580 -2.498 16.650 1.00 0.00 \n"
|
|
"HETATM 298 H 1 2.466 -3.977 15.971 1.00 0.00 \n"
|
|
"HETATM 299 H 1 1.331 -5.015 15.078 1.00 0.00 \n"
|
|
"HETATM 300 H 1 0.108 -5.493 17.202 1.00 0.00 \n"
|
|
"HETATM 301 H 1 1.269 -4.481 18.090 1.00 0.00 \n"
|
|
"HETATM 302 H 1 -3.652 4.262 -3.197 1.00 0.00 \n"
|
|
"HETATM 303 H 1 -3.371 2.511 -3.339 1.00 0.00 \n"
|
|
"HETATM 304 H 1 -3.052 2.758 -5.791 1.00 0.00 \n"
|
|
"HETATM 305 H 1 -3.275 4.517 -5.650 1.00 0.00 \n"
|
|
"HETATM 306 H 1 -5.575 4.153 -4.757 1.00 0.00 \n"
|
|
"HETATM 307 H 1 -5.358 2.397 -4.919 1.00 0.00 \n"
|
|
"HETATM 308 H 1 -5.072 2.653 -7.376 1.00 0.00 \n"
|
|
"HETATM 309 H 1 -5.259 4.415 -7.219 1.00 0.00 \n"
|
|
"HETATM 310 H 1 -7.548 4.093 -6.294 1.00 0.00 \n"
|
|
"HETATM 311 H 1 -7.365 2.332 -6.447 1.00 0.00 \n"
|
|
"HETATM 312 H 1 -7.105 2.569 -8.910 1.00 0.00 \n"
|
|
"HETATM 313 H 1 -7.275 4.333 -8.761 1.00 0.00 \n"
|
|
"HETATM 314 H 1 -9.553 4.035 -7.808 1.00 0.00 \n"
|
|
"HETATM 315 H 1 -9.385 2.270 -7.955 1.00 0.00 \n"
|
|
"HETATM 316 H 1 -8.852 3.405 -10.623 1.00 0.00 \n"
|
|
"HETATM 317 H 1 -11.195 3.293 -11.162 1.00 0.00 \n"
|
|
"HETATM 318 H 1 -11.879 3.949 -8.362 1.00 0.00 \n"
|
|
"HETATM 319 H 1 -11.753 2.177 -8.477 1.00 0.00 \n"
|
|
"HETATM 320 H 1 -13.398 2.184 -10.347 1.00 0.00 \n"
|
|
"HETATM 321 H 1 -13.526 3.954 -10.227 1.00 0.00 \n"
|
|
"HETATM 322 H 1 -14.340 3.732 -7.880 1.00 0.00 \n"
|
|
"HETATM 323 H 1 -14.217 1.964 -8.007 1.00 0.00 \n"
|
|
"HETATM 324 H 1 -15.880 1.984 -9.865 1.00 0.00 \n"
|
|
"HETATM 325 H 1 -16.006 3.752 -9.729 1.00 0.00 \n"
|
|
"HETATM 326 H 1 -16.797 3.511 -7.377 1.00 0.00 \n"
|
|
"HETATM 327 H 1 -16.675 1.743 -7.519 1.00 0.00 \n"
|
|
"HETATM 328 H 1 -18.353 1.777 -9.361 1.00 0.00 \n"
|
|
"HETATM 329 H 1 -18.478 3.545 -9.212 1.00 0.00 \n"
|
|
"HETATM 330 H 1 -0.105 8.848 1.652 1.00 0.00 \n"
|
|
"HETATM 331 H 1 -1.308 8.997 2.950 1.00 0.00 \n"
|
|
"HETATM 332 H 1 -2.576 10.642 1.584 1.00 0.00 \n"
|
|
"HETATM 333 H 1 -1.400 10.458 0.262 1.00 0.00 \n"
|
|
"HETATM 334 H 1 0.416 11.272 1.765 1.00 0.00 \n"
|
|
"HETATM 335 H 1 -0.761 11.465 3.082 1.00 0.00 \n"
|
|
"HETATM 336 H 1 -2.016 13.126 1.716 1.00 0.00 \n"
|
|
"HETATM 337 H 1 -0.839 12.933 0.398 1.00 0.00 \n"
|
|
"HETATM 338 H 1 0.978 13.741 1.894 1.00 0.00 \n"
|
|
"HETATM 339 H 1 -0.189 13.915 3.224 1.00 0.00 \n"
|
|
"HETATM 340 H 1 -1.473 15.574 1.885 1.00 0.00 \n"
|
|
"HETATM 341 H 1 -0.309 15.403 0.553 1.00 0.00 \n"
|
|
"HETATM 342 H 1 1.512 16.236 2.027 1.00 0.00 \n"
|
|
"HETATM 343 H 1 0.356 16.395 3.372 1.00 0.00 \n"
|
|
"HETATM 344 H 1 -0.793 17.892 1.125 1.00 0.00 \n"
|
|
"HETATM 345 H 1 0.403 19.871 1.743 1.00 0.00 \n"
|
|
"HETATM 346 H 1 2.729 18.261 2.583 1.00 0.00 \n"
|
|
"HETATM 347 H 1 1.666 18.429 4.003 1.00 0.00 \n"
|
|
"HETATM 348 H 1 1.680 20.901 3.718 1.00 0.00 \n"
|
|
"HETATM 349 H 1 2.733 20.734 2.297 1.00 0.00 \n"
|
|
"HETATM 350 H 1 4.496 19.701 3.725 1.00 0.00 \n"
|
|
"HETATM 351 H 1 3.443 19.879 5.148 1.00 0.00 \n"
|
|
"HETATM 352 H 1 3.412 22.349 4.815 1.00 0.00 \n"
|
|
"HETATM 353 H 1 4.461 22.170 3.391 1.00 0.00 \n"
|
|
"HETATM 354 H 1 6.241 21.182 4.827 1.00 0.00 \n"
|
|
"HETATM 355 H 1 5.192 21.369 6.251 1.00 0.00 \n"
|
|
"HETATM 356 H 1 5.138 23.834 5.886 1.00 0.00 \n"
|
|
"HETATM 357 H 1 6.186 23.646 4.463 1.00 0.00 \n"
|
|
"HETATM 358 H 1 -2.234 3.917 4.760 1.00 0.00 \n"
|
|
"HETATM 359 H 1 -3.391 3.970 3.410 1.00 0.00 \n"
|
|
"HETATM 360 H 1 -3.999 6.312 4.032 1.00 0.00 \n"
|
|
"HETATM 361 H 1 -2.855 6.243 5.391 1.00 0.00 \n"
|
|
"HETATM 362 H 1 -4.143 4.340 6.369 1.00 0.00 \n"
|
|
"HETATM 363 H 1 -5.294 4.431 5.018 1.00 0.00 \n"
|
|
"HETATM 364 H 1 -5.887 6.762 5.689 1.00 0.00 \n"
|
|
"HETATM 365 H 1 -4.741 6.657 7.044 1.00 0.00 \n"
|
|
"HETATM 366 H 1 -6.034 4.719 7.961 1.00 0.00 \n"
|
|
"HETATM 367 H 1 -7.201 4.881 6.631 1.00 0.00 \n"
|
|
"HETATM 368 H 1 -7.762 7.185 7.405 1.00 0.00 \n"
|
|
"HETATM 369 H 1 -6.577 7.027 8.721 1.00 0.00 \n"
|
|
"HETATM 370 H 1 -7.858 5.057 9.599 1.00 0.00 \n"
|
|
"HETATM 371 H 1 -9.075 5.305 8.334 1.00 0.00 \n"
|
|
"HETATM 372 H 1 -8.416 7.259 10.676 1.00 0.00 \n"
|
|
"HETATM 373 H 1 -10.661 7.994 10.389 1.00 0.00 \n"
|
|
"HETATM 374 H 1 -11.324 5.660 8.731 1.00 0.00 \n"
|
|
"HETATM 375 H 1 -10.692 6.909 7.628 1.00 0.00 \n"
|
|
"HETATM 376 H 1 -12.360 8.530 8.520 1.00 0.00 \n"
|
|
"HETATM 377 H 1 -12.985 7.281 9.620 1.00 0.00 \n"
|
|
"HETATM 378 H 1 -13.603 5.869 7.659 1.00 0.00 \n"
|
|
"HETATM 379 H 1 -12.992 7.129 6.563 1.00 0.00 \n"
|
|
"HETATM 380 H 1 -14.657 8.738 7.488 1.00 0.00 \n"
|
|
"HETATM 381 H 1 -15.267 7.476 8.582 1.00 0.00 \n"
|
|
"HETATM 382 H 1 -15.891 6.077 6.614 1.00 0.00 \n"
|
|
"HETATM 383 H 1 -15.293 7.348 5.524 1.00 0.00 \n"
|
|
"HETATM 384 H 1 -16.964 8.939 6.466 1.00 0.00 \n"
|
|
"HETATM 385 H 1 -17.561 7.667 7.556 1.00 0.00 \n"
|
|
"HETATM 386 H 1 4.947 7.200 1.566 1.00 0.00 \n"
|
|
"HETATM 387 H 1 4.294 6.092 2.798 1.00 0.00 \n"
|
|
"HETATM 388 H 1 3.737 8.034 4.255 1.00 0.00 \n"
|
|
"HETATM 389 H 1 4.363 9.148 3.021 1.00 0.00 \n"
|
|
"HETATM 390 H 1 6.629 8.137 3.256 1.00 0.00 \n"
|
|
"HETATM 391 H 1 6.005 7.031 4.501 1.00 0.00 \n"
|
|
"HETATM 392 H 1 5.382 8.976 5.924 1.00 0.00 \n"
|
|
"HETATM 393 H 1 5.977 10.088 4.673 1.00 0.00 \n"
|
|
"HETATM 394 H 1 8.269 9.137 4.920 1.00 0.00 \n"
|
|
"HETATM 395 H 1 7.673 8.038 6.185 1.00 0.00 \n"
|
|
"HETATM 396 H 1 7.001 9.993 7.571 1.00 0.00 \n"
|
|
"HETATM 397 H 1 7.579 11.095 6.302 1.00 0.00 \n"
|
|
"HETATM 398 H 1 9.884 10.192 6.570 1.00 0.00 \n"
|
|
"HETATM 399 H 1 9.304 9.100 7.851 1.00 0.00 \n"
|
|
"HETATM 400 H 1 8.493 11.861 8.565 1.00 0.00 \n"
|
|
"HETATM 401 H 1 10.536 12.152 9.787 1.00 0.00 \n"
|
|
"HETATM 402 H 1 11.947 10.429 7.821 1.00 0.00 \n"
|
|
"HETATM 403 H 1 11.362 9.399 9.150 1.00 0.00 \n"
|
|
"HETATM 404 H 1 12.509 10.880 10.795 1.00 0.00 \n"
|
|
"HETATM 405 H 1 13.103 11.896 9.462 1.00 0.00 \n"
|
|
"HETATM 406 H 1 14.343 9.946 8.529 1.00 0.00 \n"
|
|
"HETATM 407 H 1 13.743 8.930 9.859 1.00 0.00 \n"
|
|
"HETATM 408 H 1 14.872 10.428 11.505 1.00 0.00 \n"
|
|
"HETATM 409 H 1 15.489 11.425 10.168 1.00 0.00 \n"
|
|
"HETATM 410 H 1 16.727 9.459 9.273 1.00 0.00 \n"
|
|
"HETATM 411 H 1 16.099 8.457 10.601 1.00 0.00 \n"
|
|
"HETATM 412 H 1 17.219 9.951 12.254 1.00 0.00 \n"
|
|
"HETATM 413 H 1 17.860 10.940 10.923 1.00 0.00 \n"
|
|
"HETATM 414 H 1 19.093 8.960 10.046 1.00 0.00 \n"
|
|
"HETATM 415 H 1 18.446 7.968 11.372 1.00 0.00 \n"
|
|
"HETATM 416 H 1 19.573 9.448 13.030 1.00 0.00 \n"
|
|
"HETATM 417 H 1 20.221 10.440 11.703 1.00 0.00 \n"
|
|
"HETATM 418 H 1 20.748 8.752 11.891 1.00 0.00 \n"
|
|
"HETATM 419 H 1 6.625 -11.535 12.006 1.00 0.00 \n"
|
|
"HETATM 420 H 1 7.653 -10.282 12.735 1.00 0.00 \n"
|
|
"HETATM 421 H 1 9.075 -12.048 13.767 1.00 0.00 \n"
|
|
"HETATM 422 H 1 8.046 -13.303 13.036 1.00 0.00 \n"
|
|
"HETATM 423 H 1 7.378 -12.215 14.274 1.00 0.00 \n"
|
|
"HETATM 424 H 1 -2.762 -20.465 -4.223 1.00 0.00 \n"
|
|
"HETATM 425 H 1 -3.052 -20.802 -2.502 1.00 0.00 \n"
|
|
"HETATM 426 H 1 -4.423 -22.213 -4.847 1.00 0.00 \n"
|
|
"HETATM 427 H 1 -4.714 -22.551 -3.124 1.00 0.00 \n"
|
|
"HETATM 428 H 1 -3.123 -22.895 -3.842 1.00 0.00 \n"
|
|
"HETATM 429 H 1 3.124 -5.987 17.380 1.00 0.00 \n"
|
|
"HETATM 430 H 1 1.964 -6.995 16.486 1.00 0.00 \n"
|
|
"HETATM 431 H 1 0.758 -7.491 18.610 1.00 0.00 \n"
|
|
"HETATM 432 H 1 1.921 -6.484 19.504 1.00 0.00 \n"
|
|
"HETATM 433 H 1 2.464 -7.981 18.713 1.00 0.00 \n"
|
|
"HETATM 434 H 1 5.023 17.135 -10.744 1.00 0.00 \n"
|
|
"HETATM 435 H 1 4.500 15.996 -12.005 1.00 0.00 \n"
|
|
"HETATM 436 H 1 6.079 17.053 -13.616 1.00 0.00 \n"
|
|
"HETATM 437 H 1 6.604 18.192 -12.354 1.00 0.00 \n"
|
|
"HETATM 438 H 1 4.935 18.248 -12.965 1.00 0.00 \n"
|
|
"HETATM 439 H 1 7.973 22.680 5.906 1.00 0.00 \n"
|
|
"HETATM 440 H 1 6.926 22.873 7.330 1.00 0.00 \n"
|
|
"HETATM 441 H 1 6.871 25.336 6.956 1.00 0.00 \n"
|
|
"HETATM 442 H 1 7.919 25.143 5.532 1.00 0.00 \n"
|
|
"HETATM 443 H 1 8.540 24.757 7.153 1.00 0.00 \n"
|
|
"HETATM 444 H 1 -19.255 3.289 -6.856 1.00 0.00 \n"
|
|
"HETATM 445 H 1 -19.135 1.523 -7.009 1.00 0.00 \n"
|
|
"HETATM 446 H 1 -20.826 1.565 -8.838 1.00 0.00 \n"
|
|
"HETATM 447 H 1 -20.947 3.334 -8.684 1.00 0.00 \n"
|
|
"HETATM 448 H 1 -21.476 2.286 -7.348 1.00 0.00 \n"
|
|
"HETATM 449 H 1 -18.187 6.275 5.583 1.00 0.00 \n"
|
|
"HETATM 450 H 1 -17.597 7.553 4.497 1.00 0.00 \n"
|
|
"HETATM 451 H 1 -19.276 9.132 5.443 1.00 0.00 \n"
|
|
"HETATM 452 H 1 -19.866 7.853 6.529 1.00 0.00 \n"
|
|
"HETATM 453 H 1 -20.065 7.687 4.770 1.00 0.00 \n"
|
|
"CONECT 1 2 6 19 176\n"
|
|
"CONECT 2 1 3 21 177\n"
|
|
"CONECT 3 2 4 22 178\n"
|
|
"CONECT 4 3 5 23 179\n"
|
|
"CONECT 5 4 6 7 180\n"
|
|
"CONECT 6 1 5\n"
|
|
"CONECT 7 5 8\n"
|
|
"CONECT 8 7 9 10 11\n"
|
|
"CONECT 9 8 18 181 182\n"
|
|
"CONECT 10 8 13 17 183\n"
|
|
"CONECT 11 8 12\n"
|
|
"CONECT 12 11 13 14 184\n"
|
|
"CONECT 13 10 12 16 185\n"
|
|
"CONECT 14 12 15 186 187\n"
|
|
"CONECT 15 14 143\n"
|
|
"CONECT 16 13 109\n"
|
|
"CONECT 17 10 126\n"
|
|
"CONECT 18 9 92\n"
|
|
"CONECT 19 1 20 188 189\n"
|
|
"CONECT 20 19 24\n"
|
|
"CONECT 21 2 41\n"
|
|
"CONECT 22 3 58\n"
|
|
"CONECT 23 4 75\n"
|
|
"CONECT 24 20 25 25 26\n"
|
|
"CONECT 25 24 24\n"
|
|
"CONECT 26 24 27 190 191\n"
|
|
"CONECT 27 26 28 192 193\n"
|
|
"CONECT 28 27 29 194 195\n"
|
|
"CONECT 29 28 30 196 197\n"
|
|
"CONECT 30 29 31 198 199\n"
|
|
"CONECT 31 30 32 200 201\n"
|
|
"CONECT 32 31 33 202 203\n"
|
|
"CONECT 33 32 34 34 204\n"
|
|
"CONECT 34 33 33 35 205\n"
|
|
"CONECT 35 34 36 206 207\n"
|
|
"CONECT 36 35 37 208 209\n"
|
|
"CONECT 37 36 38 210 211\n"
|
|
"CONECT 38 37 39 212 213\n"
|
|
"CONECT 39 38 40 214 215\n"
|
|
"CONECT 40 39 164 216 217\n"
|
|
"CONECT 41 21 42 42 43\n"
|
|
"CONECT 42 41 41\n"
|
|
"CONECT 43 41 44 218 219\n"
|
|
"CONECT 44 43 45 220 221\n"
|
|
"CONECT 45 44 46 222 223\n"
|
|
"CONECT 46 45 47 224 225\n"
|
|
"CONECT 47 46 48 226 227\n"
|
|
"CONECT 48 47 49 228 229\n"
|
|
"CONECT 49 48 50 230 231\n"
|
|
"CONECT 50 49 51 51 232\n"
|
|
"CONECT 51 50 50 52 233\n"
|
|
"CONECT 52 51 53 234 235\n"
|
|
"CONECT 53 52 54 236 237\n"
|
|
"CONECT 54 53 55 238 239\n"
|
|
"CONECT 55 54 56 240 241\n"
|
|
"CONECT 56 55 57 242 243\n"
|
|
"CONECT 57 56 162 244 245\n"
|
|
"CONECT 58 22 59 59 60\n"
|
|
"CONECT 59 58 58\n"
|
|
"CONECT 60 58 61 246 247\n"
|
|
"CONECT 61 60 62 248 249\n"
|
|
"CONECT 62 61 63 250 251\n"
|
|
"CONECT 63 62 64 252 253\n"
|
|
"CONECT 64 63 65 254 255\n"
|
|
"CONECT 65 64 66 256 257\n"
|
|
"CONECT 66 65 67 258 259\n"
|
|
"CONECT 67 66 68 68 260\n"
|
|
"CONECT 68 67 67 69 261\n"
|
|
"CONECT 69 68 70 262 263\n"
|
|
"CONECT 70 69 71 264 265\n"
|
|
"CONECT 71 70 72 266 267\n"
|
|
"CONECT 72 71 73 268 269\n"
|
|
"CONECT 73 72 74 270 271\n"
|
|
"CONECT 74 73 168 272 273\n"
|
|
"CONECT 75 23 76 76 77\n"
|
|
"CONECT 76 75 75\n"
|
|
"CONECT 77 75 78 274 275\n"
|
|
"CONECT 78 77 79 276 277\n"
|
|
"CONECT 79 78 80 278 279\n"
|
|
"CONECT 80 79 81 280 281\n"
|
|
"CONECT 81 80 82 282 283\n"
|
|
"CONECT 82 81 83 284 285\n"
|
|
"CONECT 83 82 84 286 287\n"
|
|
"CONECT 84 83 85 85 288\n"
|
|
"CONECT 85 84 84 86 289\n"
|
|
"CONECT 86 85 87 290 291\n"
|
|
"CONECT 87 86 88 292 293\n"
|
|
"CONECT 88 87 89 294 295\n"
|
|
"CONECT 89 88 90 296 297\n"
|
|
"CONECT 90 89 91 298 299\n"
|
|
"CONECT 91 90 166 300 301\n"
|
|
"CONECT 92 18 93 93 94\n"
|
|
"CONECT 93 92 92\n"
|
|
"CONECT 94 92 95 302 303\n"
|
|
"CONECT 95 94 96 304 305\n"
|
|
"CONECT 96 95 97 306 307\n"
|
|
"CONECT 97 96 98 308 309\n"
|
|
"CONECT 98 97 99 310 311\n"
|
|
"CONECT 99 98 100 312 313\n"
|
|
"CONECT 100 99 101 314 315\n"
|
|
"CONECT 101 100 102 102 316\n"
|
|
"CONECT 102 101 101 103 317\n"
|
|
"CONECT 103 102 104 318 319\n"
|
|
"CONECT 104 103 105 320 321\n"
|
|
"CONECT 105 104 106 322 323\n"
|
|
"CONECT 106 105 107 324 325\n"
|
|
"CONECT 107 106 108 326 327\n"
|
|
"CONECT 108 107 172 328 329\n"
|
|
"CONECT 109 16 110 110 111\n"
|
|
"CONECT 110 109 109\n"
|
|
"CONECT 111 109 112 330 331\n"
|
|
"CONECT 112 111 113 332 333\n"
|
|
"CONECT 113 112 114 334 335\n"
|
|
"CONECT 114 113 115 336 337\n"
|
|
"CONECT 115 114 116 338 339\n"
|
|
"CONECT 116 115 117 340 341\n"
|
|
"CONECT 117 116 118 342 343\n"
|
|
"CONECT 118 117 119 119 344\n"
|
|
"CONECT 119 118 118 120 345\n"
|
|
"CONECT 120 119 121 346 347\n"
|
|
"CONECT 121 120 122 348 349\n"
|
|
"CONECT 122 121 123 350 351\n"
|
|
"CONECT 123 122 124 352 353\n"
|
|
"CONECT 124 123 125 354 355\n"
|
|
"CONECT 125 124 170 356 357\n"
|
|
"CONECT 126 17 127 127 128\n"
|
|
"CONECT 127 126 126\n"
|
|
"CONECT 128 126 129 358 359\n"
|
|
"CONECT 129 128 130 360 361\n"
|
|
"CONECT 130 129 131 362 363\n"
|
|
"CONECT 131 130 132 364 365\n"
|
|
"CONECT 132 131 133 366 367\n"
|
|
"CONECT 133 132 134 368 369\n"
|
|
"CONECT 134 133 135 370 371\n"
|
|
"CONECT 135 134 136 136 372\n"
|
|
"CONECT 136 135 135 137 373\n"
|
|
"CONECT 137 136 138 374 375\n"
|
|
"CONECT 138 137 139 376 377\n"
|
|
"CONECT 139 138 140 378 379\n"
|
|
"CONECT 140 139 141 380 381\n"
|
|
"CONECT 141 140 142 382 383\n"
|
|
"CONECT 142 141 174 384 385\n"
|
|
"CONECT 143 15 144 144 145\n"
|
|
"CONECT 144 143 143\n"
|
|
"CONECT 145 143 146 386 387\n"
|
|
"CONECT 146 145 147 388 389\n"
|
|
"CONECT 147 146 148 390 391\n"
|
|
"CONECT 148 147 149 392 393\n"
|
|
"CONECT 149 148 150 394 395\n"
|
|
"CONECT 150 149 151 396 397\n"
|
|
"CONECT 151 150 152 398 399\n"
|
|
"CONECT 152 151 153 153 400\n"
|
|
"CONECT 153 152 152 154 401\n"
|
|
"CONECT 154 153 155 402 403\n"
|
|
"CONECT 155 154 156 404 405\n"
|
|
"CONECT 156 155 157 406 407\n"
|
|
"CONECT 157 156 158 408 409\n"
|
|
"CONECT 158 157 159 410 411\n"
|
|
"CONECT 159 158 160 412 413\n"
|
|
"CONECT 160 159 161 414 415\n"
|
|
"CONECT 161 160 416 417 418\n"
|
|
"CONECT 162 57 163 419 420\n"
|
|
"CONECT 163 162 421 422 423\n"
|
|
"CONECT 164 40 165 424 425\n"
|
|
"CONECT 165 164 426 427 428\n"
|
|
"CONECT 166 91 167 429 430\n"
|
|
"CONECT 167 166 431 432 433\n"
|
|
"CONECT 168 74 169 434 435\n"
|
|
"CONECT 169 168 436 437 438\n"
|
|
"CONECT 170 125 171 439 440\n"
|
|
"CONECT 171 170 441 442 443\n"
|
|
"CONECT 172 108 173 444 445\n"
|
|
"CONECT 173 172 446 447 448\n"
|
|
"CONECT 174 142 175 449 450\n"
|
|
"CONECT 175 174 451 452 453\n"
|
|
"CONECT 176 1\n"
|
|
"CONECT 177 2\n"
|
|
"CONECT 178 3\n"
|
|
"CONECT 179 4\n"
|
|
"CONECT 180 5\n"
|
|
"CONECT 181 9\n"
|
|
"CONECT 182 9\n"
|
|
"CONECT 183 10\n"
|
|
"CONECT 184 12\n"
|
|
"CONECT 185 13\n"
|
|
"CONECT 186 14\n"
|
|
"CONECT 187 14\n"
|
|
"CONECT 188 19\n"
|
|
"CONECT 189 19\n"
|
|
"CONECT 190 26\n"
|
|
"CONECT 191 26\n"
|
|
"CONECT 192 27\n"
|
|
"CONECT 193 27\n"
|
|
"CONECT 194 28\n"
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"CONECT 195 28\n"
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"CONECT 196 29\n"
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"CONECT 197 29\n"
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"CONECT 198 30\n"
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"CONECT 199 30\n"
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"CONECT 200 31\n"
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"CONECT 201 31\n"
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"CONECT 202 32\n"
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"CONECT 203 32\n"
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"CONECT 204 33\n"
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"CONECT 205 34\n"
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"CONECT 206 35\n"
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"CONECT 207 35\n"
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"CONECT 208 36\n"
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"CONECT 209 36\n"
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"CONECT 210 37\n"
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"CONECT 211 37\n"
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"CONECT 212 38\n"
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"CONECT 213 38\n"
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"CONECT 214 39\n"
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"CONECT 215 39\n"
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"CONECT 216 40\n"
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"CONECT 217 40\n"
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"CONECT 218 43\n"
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"CONECT 219 43\n"
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"CONECT 220 44\n"
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"CONECT 221 44\n"
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"CONECT 222 45\n"
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"CONECT 223 45\n"
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"CONECT 224 46\n"
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"CONECT 225 46\n"
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"CONECT 226 47\n"
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"CONECT 227 47\n"
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"CONECT 228 48\n"
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"CONECT 229 48\n"
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"CONECT 230 49\n"
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"CONECT 231 49\n"
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"CONECT 232 50\n"
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"CONECT 233 51\n"
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"CONECT 234 52\n"
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"CONECT 235 52\n"
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"CONECT 236 53\n"
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"CONECT 237 53\n"
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"CONECT 238 54\n"
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"CONECT 239 54\n"
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"CONECT 240 55\n"
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"CONECT 241 55\n"
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"CONECT 242 56\n"
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"CONECT 243 56\n"
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"CONECT 244 57\n"
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"CONECT 245 57\n"
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"CONECT 246 60\n"
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"CONECT 247 60\n"
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"CONECT 248 61\n"
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"CONECT 249 61\n"
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"CONECT 250 62\n"
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"CONECT 251 62\n"
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"CONECT 252 63\n"
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"CONECT 253 63\n"
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"CONECT 254 64\n"
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"CONECT 255 64\n"
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"CONECT 256 65\n"
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"CONECT 257 65\n"
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"CONECT 258 66\n"
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"CONECT 259 66\n"
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"CONECT 260 67\n"
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"CONECT 261 68\n"
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"CONECT 262 69\n"
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"CONECT 263 69\n"
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"CONECT 264 70\n"
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"CONECT 265 70\n"
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"CONECT 266 71\n"
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"CONECT 267 71\n"
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"CONECT 268 72\n"
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"CONECT 269 72\n"
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"CONECT 270 73\n"
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"CONECT 271 73\n"
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"CONECT 272 74\n"
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"CONECT 273 74\n"
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"CONECT 274 77\n"
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"CONECT 275 77\n"
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"CONECT 276 78\n"
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"CONECT 277 78\n"
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"CONECT 278 79\n"
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"CONECT 279 79\n"
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"CONECT 280 80\n"
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"CONECT 281 80\n"
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"CONECT 282 81\n"
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"CONECT 283 81\n"
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"CONECT 284 82\n"
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"CONECT 285 82\n"
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"CONECT 286 83\n"
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"CONECT 287 83\n"
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"CONECT 288 84\n"
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"CONECT 289 85\n"
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"CONECT 290 86\n"
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"CONECT 291 86\n"
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"CONECT 292 87\n"
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"CONECT 293 87\n"
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"CONECT 294 88\n"
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"CONECT 295 88\n"
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"CONECT 296 89\n"
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"CONECT 297 89\n"
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"CONECT 298 90\n"
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"CONECT 299 90\n"
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"CONECT 300 91\n"
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"CONECT 301 91\n"
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"CONECT 302 94\n"
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"CONECT 303 94\n"
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"CONECT 304 95\n"
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"CONECT 305 95\n"
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"CONECT 306 96\n"
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"CONECT 307 96\n"
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"CONECT 308 97\n"
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"CONECT 309 97\n"
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"CONECT 310 98\n"
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"CONECT 311 98\n"
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"CONECT 312 99\n"
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"CONECT 313 99\n"
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"CONECT 314 100\n"
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"CONECT 315 100\n"
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"CONECT 316 101\n"
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"CONECT 317 102\n"
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"CONECT 318 103\n"
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"CONECT 319 103\n"
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"CONECT 320 104\n"
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"CONECT 321 104\n"
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"CONECT 322 105\n"
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"CONECT 323 105\n"
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"CONECT 324 106\n"
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"CONECT 325 106\n"
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"CONECT 326 107\n"
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"CONECT 327 107\n"
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"CONECT 328 108\n"
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"CONECT 329 108\n"
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"CONECT 330 111\n"
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"CONECT 331 111\n"
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"CONECT 332 112\n"
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"CONECT 333 112\n"
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"CONECT 334 113\n"
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"CONECT 335 113\n"
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"CONECT 336 114\n"
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"CONECT 337 114\n"
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"CONECT 338 115\n"
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"CONECT 339 115\n"
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"CONECT 340 116\n"
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"CONECT 341 116\n"
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"CONECT 342 117\n"
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"CONECT 343 117\n"
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"CONECT 344 118\n"
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"CONECT 345 119\n"
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"CONECT 346 120\n"
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"CONECT 347 120\n"
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"CONECT 348 121\n"
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"CONECT 349 121\n"
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"CONECT 350 122\n"
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"CONECT 351 122\n"
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"CONECT 352 123\n"
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"CONECT 353 123\n"
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"CONECT 354 124\n"
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"CONECT 355 124\n"
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"CONECT 356 125\n"
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"CONECT 357 125\n"
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"CONECT 358 128\n"
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"CONECT 359 128\n"
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"CONECT 360 129\n"
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"CONECT 361 129\n"
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"CONECT 362 130\n"
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"CONECT 363 130\n"
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"CONECT 364 131\n"
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"CONECT 365 131\n"
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"CONECT 366 132\n"
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"CONECT 367 132\n"
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"CONECT 368 133\n"
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"CONECT 369 133\n"
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"CONECT 370 134\n"
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"CONECT 371 134\n"
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"CONECT 372 135\n"
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"CONECT 373 136\n"
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"CONECT 374 137\n"
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"CONECT 375 137\n"
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"CONECT 376 138\n"
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"CONECT 377 138\n"
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"CONECT 378 139\n"
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"CONECT 379 139\n"
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"CONECT 380 140\n"
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"CONECT 381 140\n"
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"CONECT 382 141\n"
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"CONECT 383 141\n"
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"CONECT 384 142\n"
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"CONECT 385 142\n"
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"CONECT 386 145\n"
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"CONECT 387 145\n"
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"CONECT 388 146\n"
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"CONECT 389 146\n"
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"CONECT 390 147\n"
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"CONECT 391 147\n"
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"CONECT 392 148\n"
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"CONECT 393 148\n"
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"CONECT 394 149\n"
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"CONECT 395 149\n"
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"CONECT 396 150\n"
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"CONECT 397 150\n"
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"CONECT 398 151\n"
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"CONECT 399 151\n"
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"CONECT 400 152\n"
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"CONECT 401 153\n"
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"CONECT 402 154\n"
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"CONECT 403 154\n"
|
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"CONECT 404 155\n"
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"CONECT 405 155\n"
|
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"CONECT 406 156\n"
|
|
"CONECT 407 156\n"
|
|
"CONECT 408 157\n"
|
|
"CONECT 409 157\n"
|
|
"CONECT 410 158\n"
|
|
"CONECT 411 158\n"
|
|
"CONECT 412 159\n"
|
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"CONECT 413 159\n"
|
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"CONECT 414 160\n"
|
|
"CONECT 415 160\n"
|
|
"CONECT 416 161\n"
|
|
"CONECT 417 161\n"
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"CONECT 418 161\n"
|
|
"CONECT 419 162\n"
|
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"CONECT 420 162\n"
|
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"CONECT 421 163\n"
|
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"CONECT 422 163\n"
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|
"CONECT 423 163\n"
|
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"CONECT 424 164\n"
|
|
"CONECT 425 164\n"
|
|
"CONECT 426 165\n"
|
|
"CONECT 427 165\n"
|
|
"CONECT 428 165\n"
|
|
"CONECT 429 166\n"
|
|
"CONECT 430 166\n"
|
|
"CONECT 431 167\n"
|
|
"CONECT 432 167\n"
|
|
"CONECT 433 167\n"
|
|
"CONECT 434 168\n"
|
|
"CONECT 435 168\n"
|
|
"CONECT 436 169\n"
|
|
"CONECT 437 169\n"
|
|
"CONECT 438 169\n"
|
|
"CONECT 439 170\n"
|
|
"CONECT 440 170\n"
|
|
"CONECT 441 171\n"
|
|
"CONECT 442 171\n"
|
|
"CONECT 443 171\n"
|
|
"CONECT 444 172\n"
|
|
"CONECT 445 172\n"
|
|
"CONECT 446 173\n"
|
|
"CONECT 447 173\n"
|
|
"CONECT 448 173\n"
|
|
"CONECT 449 174\n"
|
|
"CONECT 450 174\n"
|
|
"CONECT 451 175\n"
|
|
"CONECT 452 175\n"
|
|
"CONECT 453 175\n"
|
|
"MASTER 0 0 0 0 0 0 0 0 453 0 453 0\n"
|
|
"END\n"
|
|
,
|
|
"HEADER Penicillin G, an antibiotic\n"
|
|
"COMPND al3077\n"
|
|
"AUTHOR Created by Dave Woodcock at Okanagan University College\n"
|
|
"AUTHOR email:woodcock@okanagan.bc.ca\n"
|
|
"AUTHOR Date revised: Wed Aug 30 12:33:12 2000 GENERATED BY BABEL 1.6 \n"
|
|
"HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 2 C 1 1.542 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 3 C 1 1.415 1.509 0.000 1.00 0.00 \n"
|
|
"HETATM 4 O 1 2.209 2.398 -0.083 1.00 0.00 \n"
|
|
"HETATM 5 N 1 0.066 1.475 0.061 1.00 0.00 \n"
|
|
"HETATM 6 N 1 2.125 -0.528 1.243 1.00 0.00 \n"
|
|
"HETATM 7 C 1 2.235 -1.858 1.457 1.00 0.00 \n"
|
|
"HETATM 8 O 1 2.669 -2.251 2.509 1.00 0.00 \n"
|
|
"HETATM 9 C 1 1.827 -2.860 0.414 1.00 0.00 \n"
|
|
"HETATM 10 C 1 1.446 -4.153 1.098 1.00 0.00 \n"
|
|
"HETATM 11 C 1 0.143 -4.328 1.578 1.00 0.00 \n"
|
|
"HETATM 12 C 1 -0.216 -5.521 2.214 1.00 0.00 \n"
|
|
"HETATM 13 C 1 0.729 -6.540 2.373 1.00 0.00 \n"
|
|
"HETATM 14 C 1 2.034 -6.363 1.902 1.00 0.00 \n"
|
|
"HETATM 15 C 1 2.393 -5.168 1.268 1.00 0.00 \n"
|
|
"HETATM 16 S 1 -0.818 -0.450 1.519 1.00 0.00 \n"
|
|
"HETATM 17 C 1 -1.605 1.127 1.810 1.00 0.00 \n"
|
|
"HETATM 18 C 1 -1.800 1.394 3.317 1.00 0.00 \n"
|
|
"HETATM 19 C 1 -2.966 1.138 1.082 1.00 0.00 \n"
|
|
"HETATM 20 C 1 -0.629 2.147 1.173 1.00 0.00 \n"
|
|
"HETATM 21 C 1 -1.351 3.368 0.682 1.00 0.00 \n"
|
|
"HETATM 22 O 1 -1.537 3.505 -0.499 1.00 0.00 \n"
|
|
"HETATM 23 O 1 -2.048 4.114 1.557 1.00 0.00 \n"
|
|
"HETATM 24 H 1 -0.466 -0.363 -0.916 1.00 0.00 \n"
|
|
"HETATM 25 H 1 1.982 -0.387 -0.919 1.00 0.00 \n"
|
|
"HETATM 26 H 1 2.409 0.115 1.973 1.00 0.00 \n"
|
|
"HETATM 27 H 1 2.660 -3.033 -0.268 1.00 0.00 \n"
|
|
"HETATM 28 H 1 0.971 -2.493 -0.151 1.00 0.00 \n"
|
|
"HETATM 29 H 1 -0.596 -3.536 1.454 1.00 0.00 \n"
|
|
"HETATM 30 H 1 -1.232 -5.657 2.584 1.00 0.00 \n"
|
|
"HETATM 31 H 1 0.449 -7.470 2.868 1.00 0.00 \n"
|
|
"HETATM 32 H 1 2.772 -7.155 2.030 1.00 0.00 \n"
|
|
"HETATM 33 H 1 3.412 -5.032 0.906 1.00 0.00 \n"
|
|
"HETATM 34 H 1 -0.839 1.345 3.829 1.00 0.00 \n"
|
|
"HETATM 35 H 1 -2.470 0.644 3.739 1.00 0.00 \n"
|
|
"HETATM 36 H 1 -2.233 2.384 3.459 1.00 0.00 \n"
|
|
"HETATM 37 H 1 -3.586 0.322 1.454 1.00 0.00 \n"
|
|
"HETATM 38 H 1 -2.811 1.012 0.010 1.00 0.00 \n"
|
|
"HETATM 39 H 1 -3.480 2.082 1.263 1.00 0.00 \n"
|
|
"HETATM 40 H 1 0.108 2.446 1.919 1.00 0.00 \n"
|
|
"HETATM 41 H 1 -2.798 4.548 1.098 1.00 0.00 \n"
|
|
"CONECT 1 2 5 16 24\n"
|
|
"CONECT 2 1 3 6 25\n"
|
|
"CONECT 3 2 4 4 5\n"
|
|
"CONECT 4 3 3\n"
|
|
"CONECT 5 1 3 20\n"
|
|
"CONECT 6 2 7 26\n"
|
|
"CONECT 7 6 8 8 9\n"
|
|
"CONECT 8 7 7\n"
|
|
"CONECT 9 7 10 27 28\n"
|
|
"CONECT 10 9 11 11 15\n"
|
|
"CONECT 11 10 10 12 29\n"
|
|
"CONECT 12 11 13 13 30\n"
|
|
"CONECT 13 12 12 14 31\n"
|
|
"CONECT 14 13 15 15 32\n"
|
|
"CONECT 15 10 14 14 33\n"
|
|
"CONECT 16 1 17\n"
|
|
"CONECT 17 16 18 19 20\n"
|
|
"CONECT 18 17 34 35 36\n"
|
|
"CONECT 19 17 37 38 39\n"
|
|
"CONECT 20 5 17 21 40\n"
|
|
"CONECT 21 20 22 22 23\n"
|
|
"CONECT 22 21 21\n"
|
|
"CONECT 23 21 41\n"
|
|
"CONECT 24 1\n"
|
|
"CONECT 25 2\n"
|
|
"CONECT 26 6\n"
|
|
"CONECT 27 9\n"
|
|
"CONECT 28 9\n"
|
|
"CONECT 29 11\n"
|
|
"CONECT 30 12\n"
|
|
"CONECT 31 13\n"
|
|
"CONECT 32 14\n"
|
|
"CONECT 33 15\n"
|
|
"CONECT 34 18\n"
|
|
"CONECT 35 18\n"
|
|
"CONECT 36 18\n"
|
|
"CONECT 37 19\n"
|
|
"CONECT 38 19\n"
|
|
"CONECT 39 19\n"
|
|
"CONECT 40 20\n"
|
|
"CONECT 41 23\n"
|
|
"MASTER 0 0 0 0 0 0 0 0 41 0 41 0\n"
|
|
"END\n"
|
|
,
|
|
"HEADER Sarin: S Enantiomer, a chemical warfare agent\n"
|
|
"COMPND al3023\n"
|
|
"AUTHOR Created by Dave Woodcock at Okanagan University College\n"
|
|
"AUTHOR email:woodcock@okanagan.bc.ca\n"
|
|
"AUTHOR Date revised: Wed Aug 30 12:33:12 2000 GENERATED BY BABEL 1.6 \n"
|
|
"HETATM 1 P 1 0.000 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 2 F 1 1.779 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 3 C 1 -0.611 1.725 0.000 1.00 0.00 \n"
|
|
"HETATM 4 O 1 -0.599 -0.840 1.463 1.00 0.00 \n"
|
|
"HETATM 5 O 1 -0.599 -0.841 -1.466 1.00 0.00 \n"
|
|
"HETATM 6 C 1 -1.898 -1.369 -1.304 1.00 0.00 \n"
|
|
"HETATM 7 C 1 -1.817 -2.772 -0.672 1.00 0.00 \n"
|
|
"HETATM 8 C 1 -2.555 -1.476 -2.694 1.00 0.00 \n"
|
|
"HETATM 9 H 1 -0.248 2.240 -0.890 1.00 0.00 \n"
|
|
"HETATM 10 H 1 -0.248 2.239 0.891 1.00 0.00 \n"
|
|
"HETATM 11 H 1 -1.701 1.724 0.000 1.00 0.00 \n"
|
|
"HETATM 12 H 1 -2.510 -0.718 -0.679 1.00 0.00 \n"
|
|
"HETATM 13 H 1 -1.372 -2.712 0.320 1.00 0.00 \n"
|
|
"HETATM 14 H 1 -1.203 -3.414 -1.303 1.00 0.00 \n"
|
|
"HETATM 15 H 1 -2.818 -3.194 -0.591 1.00 0.00 \n"
|
|
"HETATM 16 H 1 -1.961 -2.124 -3.339 1.00 0.00 \n"
|
|
"HETATM 17 H 1 -3.561 -1.885 -2.595 1.00 0.00 \n"
|
|
"HETATM 18 H 1 -2.613 -0.482 -3.136 1.00 0.00 \n"
|
|
"CONECT 1 2 3 4 4 5\n"
|
|
"CONECT 2 1\n"
|
|
"CONECT 3 1 9 10 11\n"
|
|
"CONECT 4 1 1\n"
|
|
"CONECT 5 1 6\n"
|
|
"CONECT 6 5 7 8 12\n"
|
|
"CONECT 7 6 13 14 15\n"
|
|
"CONECT 8 6 16 17 18\n"
|
|
"CONECT 9 3\n"
|
|
"CONECT 10 3\n"
|
|
"CONECT 11 3\n"
|
|
"CONECT 12 6\n"
|
|
"CONECT 13 7\n"
|
|
"CONECT 14 7\n"
|
|
"CONECT 15 7\n"
|
|
"CONECT 16 8\n"
|
|
"CONECT 17 8\n"
|
|
"CONECT 18 8\n"
|
|
"MASTER 0 0 0 0 0 0 0 0 18 0 18 0\n"
|
|
"END\n"
|
|
,
|
|
"HEADER Strychnine: Nux Vomica\n"
|
|
"COMPND al3061\n"
|
|
"AUTHOR Created by Dave Woodcock at Okanagan University College\n"
|
|
"AUTHOR email:woodcock@okanagan.bc.ca\n"
|
|
"AUTHOR Date revised: Wed Aug 30 12:33:12 2000 GENERATED BY BABEL 1.6 \n"
|
|
"HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 2 C 1 1.395 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 3 C 1 2.124 1.193 0.000 1.00 0.00 \n"
|
|
"HETATM 4 C 1 1.414 2.398 -0.067 1.00 0.00 \n"
|
|
"HETATM 5 C 1 0.014 2.401 -0.115 1.00 0.00 \n"
|
|
"HETATM 6 C 1 -0.709 1.203 -0.087 1.00 0.00 \n"
|
|
"HETATM 7 C 1 1.911 -1.410 0.160 1.00 0.00 \n"
|
|
"HETATM 8 N 1 -0.471 -1.291 -0.057 1.00 0.00 \n"
|
|
"HETATM 9 C 1 -1.720 -1.604 -0.472 1.00 0.00 \n"
|
|
"HETATM 10 O 1 -2.589 -0.778 -0.359 1.00 0.00 \n"
|
|
"HETATM 11 C 1 0.645 -2.239 -0.189 1.00 0.00 \n"
|
|
"HETATM 12 C 1 -1.941 -2.698 -1.483 1.00 0.00 \n"
|
|
"HETATM 13 C 1 -0.687 -3.549 -1.797 1.00 0.00 \n"
|
|
"HETATM 14 H 1 0.525 -3.093 0.477 1.00 0.00 \n"
|
|
"HETATM 15 C 1 0.573 -2.674 -1.656 1.00 0.00 \n"
|
|
"HETATM 16 H 1 -0.775 -3.908 -2.822 1.00 0.00 \n"
|
|
"HETATM 17 O 1 -0.654 -4.641 -0.904 1.00 0.00 \n"
|
|
"HETATM 18 C 1 0.221 -5.671 -1.313 1.00 0.00 \n"
|
|
"HETATM 19 C 1 1.595 -5.446 -0.726 1.00 0.00 \n"
|
|
"HETATM 20 C 1 2.356 -4.403 -1.088 1.00 0.00 \n"
|
|
"HETATM 21 C 1 3.723 -4.222 -0.464 1.00 0.00 \n"
|
|
"HETATM 22 C 1 1.893 -3.351 -2.072 1.00 0.00 \n"
|
|
"HETATM 23 H 1 0.431 -1.791 -2.279 1.00 0.00 \n"
|
|
"HETATM 24 H 1 1.803 -3.769 -3.074 1.00 0.00 \n"
|
|
"HETATM 25 C 1 2.942 -2.222 -2.062 1.00 0.00 \n"
|
|
"HETATM 26 C 1 3.199 -1.816 -0.595 1.00 0.00 \n"
|
|
"HETATM 27 C 1 2.322 -1.641 1.618 1.00 0.00 \n"
|
|
"HETATM 28 C 1 3.109 -2.956 1.512 1.00 0.00 \n"
|
|
"HETATM 29 N 1 3.783 -2.911 0.202 1.00 0.00 \n"
|
|
"HETATM 30 H 1 3.212 1.188 0.059 1.00 0.00 \n"
|
|
"HETATM 31 H 1 1.957 3.343 -0.078 1.00 0.00 \n"
|
|
"HETATM 32 H 1 -0.520 3.349 -0.172 1.00 0.00 \n"
|
|
"HETATM 33 H 1 -1.798 1.219 -0.127 1.00 0.00 \n"
|
|
"HETATM 34 H 1 -2.263 -2.218 -2.408 1.00 0.00 \n"
|
|
"HETATM 35 H 1 -2.740 -3.355 -1.139 1.00 0.00 \n"
|
|
"HETATM 36 H 1 0.290 -5.733 -2.400 1.00 0.00 \n"
|
|
"HETATM 37 H 1 -0.163 -6.618 -0.935 1.00 0.00 \n"
|
|
"HETATM 38 H 1 1.974 -6.159 0.006 1.00 0.00 \n"
|
|
"HETATM 39 H 1 4.483 -4.272 -1.243 1.00 0.00 \n"
|
|
"HETATM 40 H 1 3.923 -5.012 0.260 1.00 0.00 \n"
|
|
"HETATM 41 H 1 2.578 -1.363 -2.625 1.00 0.00 \n"
|
|
"HETATM 42 H 1 3.871 -2.566 -2.519 1.00 0.00 \n"
|
|
"HETATM 43 H 1 3.898 -0.980 -0.573 1.00 0.00 \n"
|
|
"HETATM 44 H 1 1.464 -1.724 2.285 1.00 0.00 \n"
|
|
"HETATM 45 H 1 2.987 -0.840 1.943 1.00 0.00 \n"
|
|
"HETATM 46 H 1 2.413 -3.794 1.551 1.00 0.00 \n"
|
|
"HETATM 47 H 1 3.833 -3.042 2.322 1.00 0.00 \n"
|
|
"CONECT 1 2 2 6 8\n"
|
|
"CONECT 2 1 1 3 7\n"
|
|
"CONECT 3 2 4 4 30\n"
|
|
"CONECT 4 3 3 5 31\n"
|
|
"CONECT 5 4 6 6 32\n"
|
|
"CONECT 6 1 5 5 33\n"
|
|
"CONECT 7 2 11 26 27\n"
|
|
"CONECT 8 1 9 11\n"
|
|
"CONECT 9 8 10 10 12\n"
|
|
"CONECT 10 9 9\n"
|
|
"CONECT 11 7 8 14 15\n"
|
|
"CONECT 12 9 13 34 35\n"
|
|
"CONECT 13 12 15 16 17\n"
|
|
"CONECT 14 11\n"
|
|
"CONECT 15 11 13 22 23\n"
|
|
"CONECT 16 13\n"
|
|
"CONECT 17 13 18\n"
|
|
"CONECT 18 17 19 36 37\n"
|
|
"CONECT 19 18 20 20 38\n"
|
|
"CONECT 20 19 19 21 22\n"
|
|
"CONECT 21 20 29 39 40\n"
|
|
"CONECT 22 15 20 24 25\n"
|
|
"CONECT 23 15\n"
|
|
"CONECT 24 22\n"
|
|
"CONECT 25 22 26 41 42\n"
|
|
"CONECT 26 7 25 29 43\n"
|
|
"CONECT 27 7 28 44 45\n"
|
|
"CONECT 28 27 29 46 47\n"
|
|
"CONECT 29 21 26 28\n"
|
|
"CONECT 30 3\n"
|
|
"CONECT 31 4\n"
|
|
"CONECT 32 5\n"
|
|
"CONECT 33 6\n"
|
|
"CONECT 34 12\n"
|
|
"CONECT 35 12\n"
|
|
"CONECT 36 18\n"
|
|
"CONECT 37 18\n"
|
|
"CONECT 38 19\n"
|
|
"CONECT 39 21\n"
|
|
"CONECT 40 21\n"
|
|
"CONECT 41 25\n"
|
|
"CONECT 42 25\n"
|
|
"CONECT 43 26\n"
|
|
"CONECT 44 27\n"
|
|
"CONECT 45 27\n"
|
|
"CONECT 46 28\n"
|
|
"CONECT 47 28\n"
|
|
"MASTER 0 0 0 0 0 0 0 0 47 0 47 0\n"
|
|
"END\n"
|
|
,
|
|
"HEADER Sucrose: Sugar\n"
|
|
"COMPND nat0013\n"
|
|
"AUTHOR Created by Dave Woodcock at Okanagan University College\n"
|
|
"AUTHOR email:woodcock@okanagan.bc.ca\n"
|
|
"AUTHOR Date revised: Fri Sep 1 09:41:05 2000 GENERATED BY BABEL 1.6 \n"
|
|
"HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 2 C 1 1.542 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 3 C 1 2.041 1.457 0.000 1.00 0.00 \n"
|
|
"HETATM 4 C 1 1.414 2.181 1.207 1.00 0.00 \n"
|
|
"HETATM 5 C 1 -0.117 2.034 1.128 1.00 0.00 \n"
|
|
"HETATM 6 O 1 -0.472 0.668 1.149 1.00 0.00 \n"
|
|
"HETATM 7 H 1 -0.566 2.548 1.978 1.00 0.00 \n"
|
|
"HETATM 8 O 1 -0.572 2.607 -0.076 1.00 0.00 \n"
|
|
"HETATM 9 C 1 -1.867 3.149 -0.193 1.00 0.00 \n"
|
|
"HETATM 10 C 1 -1.993 3.815 -1.579 1.00 0.00 \n"
|
|
"HETATM 11 C 1 -2.960 2.084 -0.002 1.00 0.00 \n"
|
|
"HETATM 12 O 1 -2.117 4.104 0.816 1.00 0.00 \n"
|
|
"HETATM 13 C 1 -3.516 4.220 0.978 1.00 0.00 \n"
|
|
"HETATM 14 C 1 -4.167 2.959 0.369 1.00 0.00 \n"
|
|
"HETATM 15 H 1 -0.368 0.500 -0.896 1.00 0.00 \n"
|
|
"HETATM 16 H 1 1.901 -0.501 0.899 1.00 0.00 \n"
|
|
"HETATM 17 H 1 1.728 1.949 -0.923 1.00 0.00 \n"
|
|
"HETATM 18 H 1 1.774 1.726 2.130 1.00 0.00 \n"
|
|
"HETATM 19 H 1 -1.836 3.065 -2.355 1.00 0.00 \n"
|
|
"HETATM 20 H 1 -2.981 4.259 -1.698 1.00 0.00 \n"
|
|
"HETATM 21 H 1 -3.133 1.511 -0.914 1.00 0.00 \n"
|
|
"HETATM 22 H 1 -3.871 5.100 0.441 1.00 0.00 \n"
|
|
"HETATM 23 H 1 -4.821 2.452 1.081 1.00 0.00 \n"
|
|
"HETATM 24 C 1 -3.859 4.364 2.474 1.00 0.00 \n"
|
|
"HETATM 25 O 1 -5.279 4.442 2.639 1.00 0.00 \n"
|
|
"HETATM 26 O 1 -4.897 3.325 -0.807 1.00 0.00 \n"
|
|
"HETATM 27 O 1 -2.638 1.202 1.079 1.00 0.00 \n"
|
|
"HETATM 28 O 1 -0.995 4.834 -1.694 1.00 0.00 \n"
|
|
"HETATM 29 C 1 -0.513 -1.453 0.003 1.00 0.00 \n"
|
|
"HETATM 30 O 1 -1.944 -1.459 -0.055 1.00 0.00 \n"
|
|
"HETATM 31 O 1 2.039 -0.690 -1.152 1.00 0.00 \n"
|
|
"HETATM 32 O 1 3.468 1.480 0.101 1.00 0.00 \n"
|
|
"HETATM 33 O 1 1.772 3.567 1.189 1.00 0.00 \n"
|
|
"HETATM 34 H 1 -3.396 5.270 2.866 1.00 0.00 \n"
|
|
"HETATM 35 H 1 -3.480 3.504 3.024 1.00 0.00 \n"
|
|
"HETATM 36 H 1 -5.622 5.216 2.180 1.00 0.00 \n"
|
|
"HETATM 37 H 1 -5.302 2.544 -1.199 1.00 0.00 \n"
|
|
"HETATM 38 H 1 -2.661 1.671 1.919 1.00 0.00 \n"
|
|
"HETATM 39 H 1 -1.056 5.255 -2.558 1.00 0.00 \n"
|
|
"HETATM 40 H 1 -0.180 -1.958 0.910 1.00 0.00 \n"
|
|
"HETATM 41 H 1 -0.118 -1.977 -0.868 1.00 0.00 \n"
|
|
"HETATM 42 H 1 -2.305 -1.058 0.741 1.00 0.00 \n"
|
|
"HETATM 43 H 1 1.728 -0.261 -1.956 1.00 0.00 \n"
|
|
"HETATM 44 H 1 3.781 2.391 0.099 1.00 0.00 \n"
|
|
"HETATM 45 H 1 1.428 3.987 0.394 1.00 0.00 \n"
|
|
"CONECT 1 2 6 15 29\n"
|
|
"CONECT 2 1 3 16 31\n"
|
|
"CONECT 3 2 4 17 32\n"
|
|
"CONECT 4 3 5 18 33\n"
|
|
"CONECT 5 4 6 7 8\n"
|
|
"CONECT 6 1 5\n"
|
|
"CONECT 7 5\n"
|
|
"CONECT 8 5 9\n"
|
|
"CONECT 9 8 10 11 12\n"
|
|
"CONECT 10 9 19 20 28\n"
|
|
"CONECT 11 9 14 21 27\n"
|
|
"CONECT 12 9 13\n"
|
|
"CONECT 13 12 14 22 24\n"
|
|
"CONECT 14 11 13 23 26\n"
|
|
"CONECT 15 1\n"
|
|
"CONECT 16 2\n"
|
|
"CONECT 17 3\n"
|
|
"CONECT 18 4\n"
|
|
"CONECT 19 10\n"
|
|
"CONECT 20 10\n"
|
|
"CONECT 21 11\n"
|
|
"CONECT 22 13\n"
|
|
"CONECT 23 14\n"
|
|
"CONECT 24 13 25 34 35\n"
|
|
"CONECT 25 24 36\n"
|
|
"CONECT 26 14 37\n"
|
|
"CONECT 27 11 38\n"
|
|
"CONECT 28 10 39\n"
|
|
"CONECT 29 1 30 40 41\n"
|
|
"CONECT 30 29 42\n"
|
|
"CONECT 31 2 43\n"
|
|
"CONECT 32 3 44\n"
|
|
"CONECT 33 4 45\n"
|
|
"CONECT 34 24\n"
|
|
"CONECT 35 24\n"
|
|
"CONECT 36 25\n"
|
|
"CONECT 37 26\n"
|
|
"CONECT 38 27\n"
|
|
"CONECT 39 28\n"
|
|
"CONECT 40 29\n"
|
|
"CONECT 41 29\n"
|
|
"CONECT 42 30\n"
|
|
"CONECT 43 31\n"
|
|
"CONECT 44 32\n"
|
|
"CONECT 45 33\n"
|
|
"MASTER 0 0 0 0 0 0 0 0 45 0 45 0\n"
|
|
"END\n"
|
|
,
|
|
"HEADER (S)-Thalidomide, a teratogenic enantiomer\n"
|
|
"COMPND jb03stha\n"
|
|
"AUTHOR Created by Dave Woodcock at Okanagan University College\n"
|
|
"AUTHOR email:woodcock@okanagan.bc.ca\n"
|
|
"AUTHOR Date revised: Mon Sep 18 15:35:27 2000 GENERATED BY BABEL 1.6 \n"
|
|
"HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 2 C 1 1.402 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 3 C 1 2.128 1.197 0.000 1.00 0.00 \n"
|
|
"HETATM 4 C 1 1.396 2.389 -0.011 1.00 0.00 \n"
|
|
"HETATM 5 C 1 0.003 2.388 -0.010 1.00 0.00 \n"
|
|
"HETATM 6 C 1 -0.728 1.196 0.001 1.00 0.00 \n"
|
|
"HETATM 7 C 1 -0.415 3.783 0.056 1.00 0.00 \n"
|
|
"HETATM 8 O 1 -1.550 4.177 0.150 1.00 0.00 \n"
|
|
"HETATM 9 N 1 0.698 4.553 0.096 1.00 0.00 \n"
|
|
"HETATM 10 C 1 1.812 3.785 0.053 1.00 0.00 \n"
|
|
"HETATM 11 O 1 2.946 4.181 0.146 1.00 0.00 \n"
|
|
"HETATM 12 C 1 0.702 6.005 0.319 1.00 0.00 \n"
|
|
"HETATM 13 C 1 1.020 6.278 1.801 1.00 0.00 \n"
|
|
"HETATM 14 C 1 1.130 7.799 2.000 1.00 0.00 \n"
|
|
"HETATM 15 C 1 2.180 8.336 1.068 1.00 0.00 \n"
|
|
"HETATM 16 O 1 2.814 9.307 1.391 1.00 0.00 \n"
|
|
"HETATM 17 N 1 2.428 7.747 -0.124 1.00 0.00 \n"
|
|
"HETATM 18 C 1 1.757 6.647 -0.538 1.00 0.00 \n"
|
|
"HETATM 19 O 1 2.022 6.158 -1.607 1.00 0.00 \n"
|
|
"HETATM 20 H 1 -0.535 -0.949 0.010 1.00 0.00 \n"
|
|
"HETATM 21 H 1 1.938 -0.949 0.010 1.00 0.00 \n"
|
|
"HETATM 22 H 1 3.217 1.203 0.020 1.00 0.00 \n"
|
|
"HETATM 23 H 1 -1.817 1.201 0.022 1.00 0.00 \n"
|
|
"HETATM 24 H 1 -0.272 6.423 0.067 1.00 0.00 \n"
|
|
"HETATM 25 H 1 1.968 5.808 2.060 1.00 0.00 \n"
|
|
"HETATM 26 H 1 0.228 5.873 2.432 1.00 0.00 \n"
|
|
"HETATM 27 H 1 1.408 8.016 3.031 1.00 0.00 \n"
|
|
"HETATM 28 H 1 0.173 8.268 1.775 1.00 0.00 \n"
|
|
"HETATM 29 H 1 3.142 8.141 -0.727 1.00 0.00 \n"
|
|
"CONECT 1 2 2 6 20\n"
|
|
"CONECT 2 1 1 3 21\n"
|
|
"CONECT 3 2 4 4 22\n"
|
|
"CONECT 4 3 3 5 10\n"
|
|
"CONECT 5 4 6 6 7\n"
|
|
"CONECT 6 1 5 5 23\n"
|
|
"CONECT 7 5 8 8 9\n"
|
|
"CONECT 8 7 7\n"
|
|
"CONECT 9 7 10 12\n"
|
|
"CONECT 10 4 9 11 11\n"
|
|
"CONECT 11 10 10\n"
|
|
"CONECT 12 9 13 18 24\n"
|
|
"CONECT 13 12 14 25 26\n"
|
|
"CONECT 14 13 15 27 28\n"
|
|
"CONECT 15 14 16 16 17\n"
|
|
"CONECT 16 15 15\n"
|
|
"CONECT 17 15 18 29\n"
|
|
"CONECT 18 12 17 19 19\n"
|
|
"CONECT 19 18 18\n"
|
|
"CONECT 20 1\n"
|
|
"CONECT 21 2\n"
|
|
"CONECT 22 3\n"
|
|
"CONECT 23 6\n"
|
|
"CONECT 24 12\n"
|
|
"CONECT 25 13\n"
|
|
"CONECT 26 13\n"
|
|
"CONECT 27 14\n"
|
|
"CONECT 28 14\n"
|
|
"CONECT 29 17\n"
|
|
"MASTER 0 0 0 0 0 0 0 0 29 0 29 0\n"
|
|
"END\n"
|
|
,
|
|
"HEADER Thymine: Pyrimidine base nucleotide\n"
|
|
"COMPND jb09thye\n"
|
|
"AUTHOR Created by Dave Woodcock at Okanagan University College\n"
|
|
"AUTHOR email:woodcock@okanagan.bc.ca\n"
|
|
"AUTHOR Date revised: Tue Sep 19 21:46:02 2000 GENERATED BY BABEL 1.6 \n"
|
|
"HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 2 C 1 1.399 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 3 C 1 2.068 1.228 0.000 1.00 0.00 \n"
|
|
"HETATM 4 N 1 1.356 2.377 -0.004 1.00 0.00 \n"
|
|
"HETATM 5 C 1 0.004 2.350 -0.006 1.00 0.00 \n"
|
|
"HETATM 6 N 1 -0.667 1.176 -0.004 1.00 0.00 \n"
|
|
"HETATM 7 O 1 -0.611 3.385 -0.006 1.00 0.00 \n"
|
|
"HETATM 8 O 1 3.272 1.261 0.006 1.00 0.00 \n"
|
|
"HETATM 9 C 1 2.173 -1.300 0.014 1.00 0.00 \n"
|
|
"HETATM 10 H 1 -0.549 -0.941 0.006 1.00 0.00 \n"
|
|
"HETATM 11 H 1 1.840 3.268 -0.003 1.00 0.00 \n"
|
|
"HETATM 12 H 1 -1.681 1.178 -0.004 1.00 0.00 \n"
|
|
"HETATM 13 H 1 1.632 -2.055 -0.555 1.00 0.00 \n"
|
|
"HETATM 14 H 1 2.293 -1.638 1.044 1.00 0.00 \n"
|
|
"HETATM 15 H 1 3.155 -1.146 -0.433 1.00 0.00 \n"
|
|
"CONECT 1 2 2 6 10\n"
|
|
"CONECT 2 1 1 3 9\n"
|
|
"CONECT 3 2 4 8 8\n"
|
|
"CONECT 4 3 5 11\n"
|
|
"CONECT 5 4 6 7 7\n"
|
|
"CONECT 6 1 5 12\n"
|
|
"CONECT 7 5 5\n"
|
|
"CONECT 8 3 3\n"
|
|
"CONECT 9 2 13 14 15\n"
|
|
"CONECT 10 1\n"
|
|
"CONECT 11 4\n"
|
|
"CONECT 12 6\n"
|
|
"CONECT 13 9\n"
|
|
"CONECT 14 9\n"
|
|
"CONECT 15 9\n"
|
|
"MASTER 0 0 0 0 0 0 0 0 15 0 15 0\n"
|
|
"END\n"
|
|
,
|
|
"COMPND Viagra\n"
|
|
"AUTHOR Created by Dave Woodcock at Okanagan University College\n"
|
|
"REMARK from a model provided by Dr Eric Walters\n"
|
|
"AUTHOR email:woodcock@okanagan.bc.ca\n"
|
|
"AUTHOR Date revised: Mon Oct 16 12:17:54 2000 GENERATED BY BABEL 1.6 \n"
|
|
"HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 2 C 1 1.398 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 3 C 1 2.105 1.207 0.000 1.00 0.00 \n"
|
|
"HETATM 4 C 1 1.417 2.427 -0.037 1.00 0.00 \n"
|
|
"HETATM 5 C 1 0.017 2.422 -0.014 1.00 0.00 \n"
|
|
"HETATM 6 C 1 -0.692 1.216 -0.005 1.00 0.00 \n"
|
|
"HETATM 7 H 1 -0.545 -0.944 0.023 1.00 0.00 \n"
|
|
"HETATM 8 H 1 1.939 -0.946 0.029 1.00 0.00 \n"
|
|
"HETATM 9 H 1 -0.531 3.364 -0.022 1.00 0.00 \n"
|
|
"HETATM 10 C 1 2.100 3.733 -0.053 1.00 0.00 \n"
|
|
"HETATM 11 N 1 3.453 3.848 -0.302 1.00 0.00 \n"
|
|
"HETATM 12 C 1 4.091 5.067 -0.302 1.00 0.00 \n"
|
|
"HETATM 13 C 1 3.259 6.246 -0.033 1.00 0.00 \n"
|
|
"HETATM 14 C 1 1.897 6.080 0.190 1.00 0.00 \n"
|
|
"HETATM 15 N 1 1.310 4.840 0.169 1.00 0.00 \n"
|
|
"HETATM 16 O 1 5.271 5.168 -0.544 1.00 0.00 \n"
|
|
"HETATM 17 H 1 4.029 2.992 -0.569 1.00 0.00 \n"
|
|
"HETATM 18 N 1 3.538 7.572 0.006 1.00 0.00 \n"
|
|
"HETATM 19 N 1 2.406 8.264 0.248 1.00 0.00 \n"
|
|
"HETATM 20 C 1 1.373 7.363 0.369 1.00 0.00 \n"
|
|
"HETATM 21 C 1 4.863 8.163 -0.230 1.00 0.00 \n"
|
|
"HETATM 22 H 1 4.799 9.247 -0.133 1.00 0.00 \n"
|
|
"HETATM 23 H 1 5.200 7.907 -1.235 1.00 0.00 \n"
|
|
"HETATM 24 H 1 5.570 7.774 0.501 1.00 0.00 \n"
|
|
"HETATM 25 C 1 -0.079 7.701 0.624 1.00 0.00 \n"
|
|
"HETATM 26 C 1 -0.226 9.225 0.805 1.00 0.00 \n"
|
|
"HETATM 27 H 1 -0.415 7.190 1.526 1.00 0.00 \n"
|
|
"HETATM 28 H 1 -0.680 7.372 -0.224 1.00 0.00 \n"
|
|
"HETATM 29 C 1 -1.702 9.584 1.072 1.00 0.00 \n"
|
|
"HETATM 30 H 1 0.112 9.732 -0.099 1.00 0.00 \n"
|
|
"HETATM 31 H 1 0.383 9.550 1.649 1.00 0.00 \n"
|
|
"HETATM 32 H 1 -1.796 10.663 1.198 1.00 0.00 \n"
|
|
"HETATM 33 H 1 -2.043 9.083 1.978 1.00 0.00 \n"
|
|
"HETATM 34 H 1 -2.315 9.264 0.229 1.00 0.00 \n"
|
|
"HETATM 35 O 1 3.461 1.164 0.124 1.00 0.00 \n"
|
|
"HETATM 36 C 1 3.859 0.886 1.450 1.00 0.00 \n"
|
|
"HETATM 37 C 1 3.396 1.998 2.414 1.00 0.00 \n"
|
|
"HETATM 38 H 1 4.947 0.824 1.480 1.00 0.00 \n"
|
|
"HETATM 39 H 1 3.443 -0.069 1.771 1.00 0.00 \n"
|
|
"HETATM 40 H 1 3.774 1.788 3.414 1.00 0.00 \n"
|
|
"HETATM 41 H 1 2.307 2.037 2.446 1.00 0.00 \n"
|
|
"HETATM 42 H 1 3.786 2.959 2.077 1.00 0.00 \n"
|
|
"HETATM 43 S 1 -2.443 1.230 0.022 1.00 0.00 \n"
|
|
"HETATM 44 N 1 -3.045 -0.296 -0.555 1.00 0.00 \n"
|
|
"HETATM 45 C 1 -4.498 -0.382 -0.345 1.00 0.00 \n"
|
|
"HETATM 46 C 1 -4.996 -1.765 -0.804 1.00 0.00 \n"
|
|
"HETATM 47 N 1 -4.674 -1.957 -2.227 1.00 0.00 \n"
|
|
"HETATM 48 C 1 -3.222 -1.855 -2.442 1.00 0.00 \n"
|
|
"HETATM 49 C 1 -2.728 -0.471 -1.980 1.00 0.00 \n"
|
|
"HETATM 50 H 1 -5.005 0.395 -0.919 1.00 0.00 \n"
|
|
"HETATM 51 H 1 -4.725 -0.254 0.715 1.00 0.00 \n"
|
|
"HETATM 52 H 1 -6.076 -1.822 -0.662 1.00 0.00 \n"
|
|
"HETATM 53 H 1 -4.513 -2.539 -0.208 1.00 0.00 \n"
|
|
"HETATM 54 H 1 -2.998 -1.979 -3.502 1.00 0.00 \n"
|
|
"HETATM 55 H 1 -2.707 -2.629 -1.872 1.00 0.00 \n"
|
|
"HETATM 56 H 1 -3.222 0.303 -2.569 1.00 0.00 \n"
|
|
"HETATM 57 H 1 -1.651 -0.407 -2.135 1.00 0.00 \n"
|
|
"HETATM 58 O 1 -2.929 2.282 -0.818 1.00 0.00 \n"
|
|
"HETATM 59 O 1 -2.893 1.442 1.364 1.00 0.00 \n"
|
|
"HETATM 60 C 1 -5.177 -3.257 -2.700 1.00 0.00 \n"
|
|
"HETATM 61 H 1 -4.954 -3.372 -3.760 1.00 0.00 \n"
|
|
"HETATM 62 H 1 -6.257 -3.305 -2.557 1.00 0.00 \n"
|
|
"HETATM 63 H 1 -4.703 -4.065 -2.142 1.00 0.00 \n"
|
|
"CONECT 1 2 2 6 7\n"
|
|
"CONECT 2 1 1 3 8\n"
|
|
"CONECT 3 2 4 4 35\n"
|
|
"CONECT 4 3 3 5 10\n"
|
|
"CONECT 5 4 6 6 9\n"
|
|
"CONECT 6 1 5 5 43\n"
|
|
"CONECT 7 1\n"
|
|
"CONECT 8 2\n"
|
|
"CONECT 9 5\n"
|
|
"CONECT 10 4 11 15 15\n"
|
|
"CONECT 11 10 12 17\n"
|
|
"CONECT 12 11 13 16 16\n"
|
|
"CONECT 13 12 14 14 18\n"
|
|
"CONECT 14 13 13 15 20\n"
|
|
"CONECT 15 10 14 14\n"
|
|
"CONECT 16 12 12\n"
|
|
"CONECT 17 11\n"
|
|
"CONECT 18 13 19 21\n"
|
|
"CONECT 19 18 20 20\n"
|
|
"CONECT 20 14 19 19 25\n"
|
|
"CONECT 21 18 22 23 24\n"
|
|
"CONECT 22 21\n"
|
|
"CONECT 23 21\n"
|
|
"CONECT 24 21\n"
|
|
"CONECT 25 20 26 27 28\n"
|
|
"CONECT 26 25 29 30 31\n"
|
|
"CONECT 27 25\n"
|
|
"CONECT 28 25\n"
|
|
"CONECT 29 26 32 33 34\n"
|
|
"CONECT 30 26\n"
|
|
"CONECT 31 26\n"
|
|
"CONECT 32 29\n"
|
|
"CONECT 33 29\n"
|
|
"CONECT 34 29\n"
|
|
"CONECT 35 3 36\n"
|
|
"CONECT 36 35 37 38 39\n"
|
|
"CONECT 37 36 40 41 42\n"
|
|
"CONECT 38 36\n"
|
|
"CONECT 39 36\n"
|
|
"CONECT 40 37\n"
|
|
"CONECT 41 37\n"
|
|
"CONECT 42 37\n"
|
|
"CONECT 43 6 44 58 59\n"
|
|
"CONECT 44 43 45 49\n"
|
|
"CONECT 45 44 46 50 51\n"
|
|
"CONECT 46 45 47 52 53\n"
|
|
"CONECT 47 46 48 60\n"
|
|
"CONECT 48 47 49 54 55\n"
|
|
"CONECT 49 44 48 56 57\n"
|
|
"CONECT 50 45\n"
|
|
"CONECT 51 45\n"
|
|
"CONECT 52 46\n"
|
|
"CONECT 53 46\n"
|
|
"CONECT 54 48\n"
|
|
"CONECT 55 48\n"
|
|
"CONECT 56 49\n"
|
|
"CONECT 57 49\n"
|
|
"CONECT 58 43\n"
|
|
"CONECT 59 43\n"
|
|
"CONECT 60 47 61 62 63\n"
|
|
"CONECT 61 60\n"
|
|
"CONECT 62 60\n"
|
|
"CONECT 63 60\n"
|
|
"MASTER 0 0 0 0 0 0 0 0 63 0 63 0\n"
|
|
"END\n"
|
|
,
|
|
"HEADER Pyridoxine: Vitamin B6\n"
|
|
"COMPND c8h11no3\n"
|
|
"AUTHOR Created by Dave Woodcock at Okanagan University College\n"
|
|
"AUTHOR email:woodcock@okanagan.bc.ca\n"
|
|
"AUTHOR Date revised: Fri Sep 1 09:41:05 2000 GENERATED BY BABEL 1.6 \n"
|
|
"HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 2 C 1 1.399 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 3 C 1 2.095 1.214 0.000 1.00 0.00 \n"
|
|
"HETATM 4 C 1 1.381 2.418 0.018 1.00 0.00 \n"
|
|
"HETATM 5 C 1 -0.018 2.390 0.005 1.00 0.00 \n"
|
|
"HETATM 6 N 1 -0.688 1.189 -0.006 1.00 0.00 \n"
|
|
"HETATM 7 C 1 -0.754 -1.311 0.010 1.00 0.00 \n"
|
|
"HETATM 8 O 1 2.079 -1.180 0.011 1.00 0.00 \n"
|
|
"HETATM 9 C 1 3.608 1.210 0.001 1.00 0.00 \n"
|
|
"HETATM 10 O 1 4.077 1.576 1.303 1.00 0.00 \n"
|
|
"HETATM 11 C 1 2.102 3.747 0.058 1.00 0.00 \n"
|
|
"HETATM 12 O 1 1.197 4.767 0.493 1.00 0.00 \n"
|
|
"HETATM 13 H 1 -0.583 3.322 0.008 1.00 0.00 \n"
|
|
"HETATM 14 H 1 -0.438 -1.905 0.867 1.00 0.00 \n"
|
|
"HETATM 15 H 1 -0.543 -1.858 -0.909 1.00 0.00 \n"
|
|
"HETATM 16 H 1 -1.824 -1.114 0.078 1.00 0.00 \n"
|
|
"HETATM 17 H 1 2.145 -1.522 -0.886 1.00 0.00 \n"
|
|
"HETATM 18 H 1 3.977 1.922 -0.737 1.00 0.00 \n"
|
|
"HETATM 19 H 1 3.973 0.214 -0.250 1.00 0.00 \n"
|
|
"HETATM 20 H 1 5.040 1.579 1.315 1.00 0.00 \n"
|
|
"HETATM 21 H 1 2.472 3.988 -0.939 1.00 0.00 \n"
|
|
"HETATM 22 H 1 2.940 3.690 0.753 1.00 0.00 \n"
|
|
"HETATM 23 H 1 1.650 5.617 0.520 1.00 0.00 \n"
|
|
"CONECT 1 2 6 7\n"
|
|
"CONECT 1 2\n"
|
|
"CONECT 2 1 3 8\n"
|
|
"CONECT 3 2 4 9\n"
|
|
"CONECT 3 4\n"
|
|
"CONECT 4 3 5 11\n"
|
|
"CONECT 5 4 6 13\n"
|
|
"CONECT 5 6\n"
|
|
"CONECT 6 1 5\n"
|
|
"CONECT 7 1 14 15 16\n"
|
|
"CONECT 8 2 17\n"
|
|
"CONECT 9 3 10 18 19\n"
|
|
"CONECT 10 9 20\n"
|
|
"CONECT 11 4 12 21 22\n"
|
|
"CONECT 12 11 23\n"
|
|
"CONECT 13 5\n"
|
|
"CONECT 14 7\n"
|
|
"CONECT 15 7\n"
|
|
"CONECT 16 7\n"
|
|
"CONECT 17 8\n"
|
|
"CONECT 18 9\n"
|
|
"CONECT 19 9\n"
|
|
"CONECT 20 10\n"
|
|
"CONECT 21 11\n"
|
|
"CONECT 22 11\n"
|
|
"CONECT 23 12\n"
|
|
"MASTER 0 0 0 0 0 0 0 0 23 0 23 0\n"
|
|
"END\n"
|
|
,
|
|
"HEADER Ascorbic Acid: Vitamin C\n"
|
|
"COMPND vit-c\n"
|
|
"AUTHOR Created by Dave Woodcock at Okanagan University College\n"
|
|
"AUTHOR email:woodcock@okanagan.bc.ca\n"
|
|
"AUTHOR Date revised: Fri Sep 1 09:41:05 2000 GENERATED BY BABEL 1.6 \n"
|
|
"HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 2 C 1 1.512 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 3 C 1 1.927 1.264 0.000 1.00 0.00 \n"
|
|
"HETATM 4 C 1 0.730 2.091 0.015 1.00 0.00 \n"
|
|
"HETATM 5 O 1 -0.382 1.359 0.113 1.00 0.00 \n"
|
|
"HETATM 6 O 1 0.759 3.270 0.261 1.00 0.00 \n"
|
|
"HETATM 7 O 1 3.197 1.690 0.245 1.00 0.00 \n"
|
|
"HETATM 8 O 1 2.283 -1.055 0.386 1.00 0.00 \n"
|
|
"HETATM 9 H 1 -0.390 -0.463 -0.907 1.00 0.00 \n"
|
|
"HETATM 10 C 1 -0.565 -0.653 1.264 1.00 0.00 \n"
|
|
"HETATM 11 H 1 0.050 -1.475 1.629 1.00 0.00 \n"
|
|
"HETATM 12 O 1 -0.674 0.397 2.229 1.00 0.00 \n"
|
|
"HETATM 13 C 1 -2.028 -1.077 1.106 1.00 0.00 \n"
|
|
"HETATM 14 O 1 -2.543 -0.906 2.429 1.00 0.00 \n"
|
|
"HETATM 15 H 1 3.383 1.620 1.187 1.00 0.00 \n"
|
|
"HETATM 16 H 1 2.156 -1.784 -0.228 1.00 0.00 \n"
|
|
"HETATM 17 H 1 -0.774 1.222 1.738 1.00 0.00 \n"
|
|
"HETATM 18 H 1 -2.112 -2.110 0.766 1.00 0.00 \n"
|
|
"HETATM 19 H 1 -2.545 -0.402 0.425 1.00 0.00 \n"
|
|
"HETATM 20 H 1 -2.081 -0.175 2.830 1.00 0.00 \n"
|
|
"CONECT 1 2 5 9 10\n"
|
|
"CONECT 2 1 3 8\n"
|
|
"CONECT 3 2 4 7\n"
|
|
"CONECT 4 3 5 6 6\n"
|
|
"CONECT 5 1 4\n"
|
|
"CONECT 6 4 4\n"
|
|
"CONECT 7 3 15\n"
|
|
"CONECT 8 2 16\n"
|
|
"CONECT 9 1\n"
|
|
"CONECT 10 1 11 12 13\n"
|
|
"CONECT 11 10\n"
|
|
"CONECT 12 10 17\n"
|
|
"CONECT 13 10 14 18 19\n"
|
|
"CONECT 14 13 20\n"
|
|
"CONECT 15 7\n"
|
|
"CONECT 16 8\n"
|
|
"CONECT 17 12\n"
|
|
"CONECT 18 13\n"
|
|
"CONECT 19 13\n"
|
|
"CONECT 20 14\n"
|
|
"MASTER 0 0 0 0 0 0 0 0 20 0 20 0\n"
|
|
"END\n"
|
|
,
|
|
"HEADER VX: a chemical warfare agent, cholinesterase inhibitor\n"
|
|
"COMPND VX\n"
|
|
"AUTHOR Created by Dave Woodcock at Okanagan University College\n"
|
|
"AUTHOR email:woodcock@okanagan.bc.ca\n"
|
|
"AUTHOR Date revised: Fri Sep 1 09:41:05 2000 GENERATED BY BABEL 1.6 \n"
|
|
"HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 2 C 1 1.541 0.000 0.000 1.00 0.00 \n"
|
|
"HETATM 3 O 1 2.000 1.333 0.000 1.00 0.00 \n"
|
|
"HETATM 4 P 1 3.580 1.768 -0.723 1.00 0.00 \n"
|
|
"HETATM 5 O 1 3.908 3.507 -0.453 1.00 0.00 \n"
|
|
"HETATM 6 C 1 3.536 1.434 -2.522 1.00 0.00 \n"
|
|
"HETATM 7 S 1 5.089 0.633 0.149 1.00 0.00 \n"
|
|
"HETATM 8 C 1 6.652 1.113 -0.581 1.00 0.00 \n"
|
|
"HETATM 9 C 1 7.173 2.394 0.105 1.00 0.00 \n"
|
|
"HETATM 10 N 1 8.475 2.827 -0.436 1.00 0.00 \n"
|
|
"HETATM 11 C 1 9.247 3.677 0.492 1.00 0.00 \n"
|
|
"HETATM 12 C 1 9.948 2.776 1.531 1.00 0.00 \n"
|
|
"HETATM 13 C 1 8.388 4.729 1.230 1.00 0.00 \n"
|
|
"HETATM 14 C 1 8.465 3.210 -1.863 1.00 0.00 \n"
|
|
"HETATM 15 C 1 9.881 3.493 -2.414 1.00 0.00 \n"
|
|
"HETATM 16 C 1 7.562 4.422 -2.181 1.00 0.00 \n"
|
|
"HETATM 17 H 1 -0.362 0.520 0.887 1.00 0.00 \n"
|
|
"HETATM 18 H 1 -0.367 -1.026 0.006 1.00 0.00 \n"
|
|
"HETATM 19 H 1 -0.363 0.510 -0.892 1.00 0.00 \n"
|
|
"HETATM 20 H 1 1.902 -0.524 -0.885 1.00 0.00 \n"
|
|
"HETATM 21 H 1 1.904 -0.507 0.894 1.00 0.00 \n"
|
|
"HETATM 22 H 1 2.728 2.007 -2.976 1.00 0.00 \n"
|
|
"HETATM 23 H 1 3.367 0.370 -2.691 1.00 0.00 \n"
|
|
"HETATM 24 H 1 4.485 1.727 -2.970 1.00 0.00 \n"
|
|
"HETATM 25 H 1 6.489 1.278 -1.644 1.00 0.00 \n"
|
|
"HETATM 26 H 1 7.377 0.311 -0.444 1.00 0.00 \n"
|
|
"HETATM 27 H 1 7.282 2.161 1.162 1.00 0.00 \n"
|
|
"HETATM 28 H 1 6.438 3.191 0.006 1.00 0.00 \n"
|
|
"HETATM 29 H 1 10.030 4.205 -0.044 1.00 0.00 \n"
|
|
"HETATM 30 H 1 10.539 2.021 1.012 1.00 0.00 \n"
|
|
"HETATM 31 H 1 9.216 2.282 2.169 1.00 0.00 \n"
|
|
"HETATM 32 H 1 10.608 3.383 2.151 1.00 0.00 \n"
|
|
"HETATM 33 H 1 9.041 5.368 1.825 1.00 0.00 \n"
|
|
"HETATM 34 H 1 7.675 4.243 1.895 1.00 0.00 \n"
|
|
"HETATM 35 H 1 7.847 5.345 0.515 1.00 0.00 \n"
|
|
"HETATM 36 H 1 8.094 2.362 -2.434 1.00 0.00 \n"
|
|
"HETATM 37 H 1 10.574 2.735 -2.048 1.00 0.00 \n"
|
|
"HETATM 38 H 1 10.223 4.483 -2.116 1.00 0.00 \n"
|
|
"HETATM 39 H 1 9.853 3.454 -3.503 1.00 0.00 \n"
|
|
"HETATM 40 H 1 7.928 5.308 -1.665 1.00 0.00 \n"
|
|
"HETATM 41 H 1 6.533 4.222 -1.886 1.00 0.00 \n"
|
|
"HETATM 42 H 1 7.584 4.609 -3.255 1.00 0.00 \n"
|
|
"CONECT 1 2 17 18 19\n"
|
|
"CONECT 2 1 3 20 21\n"
|
|
"CONECT 3 2 4\n"
|
|
"CONECT 4 3 5 6 7\n"
|
|
"CONECT 4 5\n"
|
|
"CONECT 5 4\n"
|
|
"CONECT 6 4 22 23 24\n"
|
|
"CONECT 7 4 8\n"
|
|
"CONECT 8 7 9 25 26\n"
|
|
"CONECT 9 8 10 27 28\n"
|
|
"CONECT 10 9 11 14\n"
|
|
"CONECT 11 10 12 13 29\n"
|
|
"CONECT 12 11 30 31 32\n"
|
|
"CONECT 13 11 33 34 35\n"
|
|
"CONECT 14 10 15 16 36\n"
|
|
"CONECT 15 14 37 38 39\n"
|
|
"CONECT 16 14 40 41 42\n"
|
|
"CONECT 17 1\n"
|
|
"CONECT 18 1\n"
|
|
"CONECT 19 1\n"
|
|
"CONECT 20 2\n"
|
|
"CONECT 21 2\n"
|
|
"CONECT 22 6\n"
|
|
"CONECT 23 6\n"
|
|
"CONECT 24 6\n"
|
|
"CONECT 25 8\n"
|
|
"CONECT 26 8\n"
|
|
"CONECT 27 9\n"
|
|
"CONECT 28 9\n"
|
|
"CONECT 29 11\n"
|
|
"CONECT 30 12\n"
|
|
"CONECT 31 12\n"
|
|
"CONECT 32 12\n"
|
|
"CONECT 33 13\n"
|
|
"CONECT 34 13\n"
|
|
"CONECT 35 13\n"
|
|
"CONECT 36 14\n"
|
|
"CONECT 37 15\n"
|
|
"CONECT 38 15\n"
|
|
"CONECT 39 15\n"
|
|
"CONECT 40 16\n"
|
|
"CONECT 41 16\n"
|
|
"CONECT 42 16\n"
|
|
"MASTER 0 0 0 0 0 0 0 0 42 0 42 0\n"
|
|
"END\n"
|
|
,
|