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10b8ba770d
xenocara/app/xlockmore/modes/glx/molecules.h

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Importing xlockmore 5.22
2006-11-26 04:07:42 -07:00
"HEADER Adenine: Vitamin B4; Purine base nucleotide\n"
"COMPND jb09aden\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 1.394 0.000 0.000 1.00 0.00 \n"
"HETATM 3 C 1 2.084 1.211 0.000 1.00 0.00 \n"
"HETATM 4 N 1 1.337 2.342 -0.002 1.00 0.00 \n"
"HETATM 5 C 1 -0.017 2.313 -0.003 1.00 0.00 \n"
"HETATM 6 N 1 -0.710 1.149 -0.001 1.00 0.00 \n"
"HETATM 7 N 1 -0.391 -1.291 0.006 1.00 0.00 \n"
"HETATM 8 C 1 0.731 -2.049 0.010 1.00 0.00 \n"
"HETATM 9 N 1 1.843 -1.276 0.007 1.00 0.00 \n"
"HETATM 10 N 1 3.485 1.257 0.004 1.00 0.00 \n"
"HETATM 11 H 1 -0.567 3.254 -0.004 1.00 0.00 \n"
"HETATM 12 H 1 -1.347 -1.630 0.010 1.00 0.00 \n"
"HETATM 13 H 1 0.738 -3.139 0.017 1.00 0.00 \n"
"HETATM 14 H 1 3.799 2.220 -0.037 1.00 0.00 \n"
"HETATM 15 H 1 3.839 0.818 0.847 1.00 0.00 \n"
"CONECT 1 2 2 6 7\n"
"CONECT 2 1 1 3 9\n"
"CONECT 3 2 4 4 10\n"
"CONECT 4 3 3 5\n"
"CONECT 5 4 6 6 11\n"
"CONECT 6 1 5 5\n"
"CONECT 7 1 8 12\n"
"CONECT 8 7 9 9 13\n"
"CONECT 9 2 8 8\n"
"CONECT 10 3 14 15\n"
"CONECT 11 5\n"
"CONECT 12 7\n"
"CONECT 13 8\n"
"CONECT 14 10\n"
"CONECT 15 10\n"
"MASTER 0 0 0 0 0 0 0 0 15 0 15 0\n"
"END\n"
,
"HEADER Adrenochrome: a nerve cell transmission inhibitor, and hallucinogen\n"
"COMPND adrenochrome\n"
"AUTHOR Created by Dave Woodcock at Okanagan University College\n"
"AUTHOR email:woodcock@okanagan.bc.ca\n"
"AUTHOR Date revised: Tue Aug 29 08:56:34 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 2.056 1.235 0.000 1.00 0.00 \n"
"HETATM 4 C 1 1.351 2.436 -0.011 1.00 0.00 \n"
"HETATM 5 C 1 -0.047 2.437 -0.027 1.00 0.00 \n"
"HETATM 6 C 1 -0.714 1.206 -0.013 1.00 0.00 \n"
"HETATM 7 O 1 -0.597 -1.046 -0.002 1.00 0.00 \n"
"HETATM 8 O 1 -1.918 1.181 -0.023 1.00 0.00 \n"
"HETATM 9 N 1 2.243 3.571 -0.065 1.00 0.00 \n"
"HETATM 10 C 1 1.825 4.648 0.846 1.00 0.00 \n"
"HETATM 11 C 1 3.553 3.011 0.321 1.00 0.00 \n"
"HETATM 12 C 1 3.538 1.506 -0.050 1.00 0.00 \n"
"HETATM 13 H 1 4.088 0.906 0.675 1.00 0.00 \n"
"HETATM 14 O 1 4.023 1.295 -1.381 1.00 0.00 \n"
"HETATM 15 H 1 1.962 -0.934 -0.006 1.00 0.00 \n"
"HETATM 16 H 1 -0.608 3.370 -0.059 1.00 0.00 \n"
"HETATM 17 H 1 1.674 4.250 1.849 1.00 0.00 \n"
"HETATM 18 H 1 0.895 5.089 0.489 1.00 0.00 \n"
"HETATM 19 H 1 2.596 5.418 0.873 1.00 0.00 \n"
"HETATM 20 H 1 3.683 3.101 1.400 1.00 0.00 \n"
"HETATM 21 H 1 4.364 3.531 -0.190 1.00 0.00 \n"
"HETATM 22 H 1 4.963 1.501 -1.423 1.00 0.00 \n"
"CONECT 1 2 6 7\n"
"CONECT 1 7\n"
"CONECT 2 1 3 15\n"
"CONECT 2 3\n"
"CONECT 3 2 4 12\n"
"CONECT 4 3 5 9\n"
"CONECT 4 5\n"
"CONECT 5 4 6 16\n"
"CONECT 6 1 5 8\n"
"CONECT 6 8\n"
"CONECT 7 1\n"
"CONECT 8 6\n"
"CONECT 9 4 10 11\n"
"CONECT 10 9 17 18 19\n"
"CONECT 11 9 12 20 21\n"
"CONECT 12 3 11 13 14\n"
"CONECT 13 12\n"
"CONECT 14 12 22\n"
"CONECT 15 2\n"
"CONECT 16 5\n"
"CONECT 17 10\n"
"CONECT 18 10\n"
"CONECT 19 10\n"
"CONECT 20 11\n"
"CONECT 21 11\n"
"CONECT 22 14\n"
"MASTER 0 0 0 0 0 0 0 0 22 0 22 0\n"
"END\n"
,
"HEADER Buckminsterfullerine: Bucky Ball\n"
"COMPND bucky\n"
"AUTHOR\n"
"GENERATED BY SYMAPPS 1.0\n"
"ATOM 1 C 0.994 0.523 -3.137\n"
"ATOM 2 C 0.418 -0.689 -3.232\n"
"ATOM 3 C 1.239 -1.587 -2.654\n"
"ATOM 4 C 2.172 0.376 -2.500\n"
"ATOM 5 C 2.323 -0.928 -2.202\n"
"ATOM 6 C 1.297 -2.968 -0.779\n"
"ATOM 7 C 0.727 -2.610 -1.946\n"
"ATOM 8 C -0.608 -2.733 -1.813\n"
"ATOM 9 C -0.863 -3.172 -0.565\n"
"ATOM 10 C 0.315 -3.321 0.074\n"
"ATOM 11 C -1.429 -1.836 -2.393\n"
"ATOM 12 C -0.916 -0.814 -3.106\n"
"ATOM 13 C -1.675 0.277 -2.878\n"
"ATOM 14 C -2.657 -0.070 -2.024\n"
"ATOM 15 C -2.506 -1.376 -1.724\n"
"ATOM 16 C -1.096 1.488 -2.779\n"
"ATOM 17 C 0.239 1.614 -2.915\n"
"ATOM 18 C 0.658 2.557 -2.049\n"
"ATOM 19 C -0.417 3.018 -1.381\n"
"ATOM 20 C -1.503 2.359 -1.834\n"
"ATOM 21 C 1.833 2.405 -1.409\n"
"ATOM 22 C 2.596 1.319 -1.640\n"
"ATOM 23 C 3.167 0.957 -0.474\n"
"ATOM 24 C 2.760 1.823 0.475\n"
"ATOM 25 C 1.935 2.717 -0.104\n"
"ATOM 26 C 3.314 -0.348 -0.175\n"
"ATOM 27 C 2.899 -1.293 -1.041\n"
"ATOM 28 C 2.384 -2.314 -0.328\n"
"ATOM 29 C 2.486 -2.003 0.979\n"
"ATOM 30 C 3.063 -0.788 1.074\n"
"ATOM 31 C -2.321 0.938 2.198\n"
"ATOM 32 C -1.237 1.597 2.651\n"
"ATOM 33 C -0.417 0.699 3.231\n"
"ATOM 34 C -2.170 -0.366 2.497\n"
"ATOM 35 C -0.993 -0.514 3.135\n"
"ATOM 36 C 1.671 -0.268 2.871\n"
"ATOM 37 C 0.916 0.824 3.104\n"
"ATOM 38 C 1.430 1.846 2.390\n"
"ATOM 39 C 2.506 1.386 1.722\n"
"ATOM 40 C 2.653 0.079 2.018\n"
"ATOM 41 C 0.609 2.745 1.813\n"
"ATOM 42 C -0.727 2.622 1.945\n"
"ATOM 43 C -1.298 2.984 0.779\n"
"ATOM 44 C -0.315 3.332 -0.075\n"
"ATOM 45 C 0.863 3.183 0.564\n"
"ATOM 46 C -2.378 2.321 0.325\n"
"ATOM 47 C -2.896 1.302 1.038\n"
"ATOM 48 C -3.315 0.358 0.172\n"
"ATOM 49 C -3.062 0.797 -1.076\n"
"ATOM 50 C -2.485 2.012 -0.982\n"
"ATOM 51 C -3.159 -0.945 0.470\n"
"ATOM 52 C -2.593 -1.310 1.637\n"
"ATOM 53 C -1.837 -2.402 1.409\n"
"ATOM 54 C -1.939 -2.714 0.103\n"
"ATOM 55 C -2.759 -1.815 -0.477\n"
"ATOM 56 C -0.658 -2.546 2.045\n"
"ATOM 57 C -0.238 -1.605 2.914\n"
"ATOM 58 C 1.097 -1.482 2.780\n"
"ATOM 59 C 1.503 -2.349 1.832\n"
"ATOM 60 C 0.418 -3.010 1.379\n"
"CONECT 21 25\n"
"CONECT 26 27\n"
"CONECT 2 3\n"
"CONECT 1 4\n"
"CONECT 7 8\n"
"CONECT 8 9\n"
"CONECT 9 10\n"
"CONECT 27 28\n"
"CONECT 28 29\n"
"CONECT 29 30\n"
"CONECT 26 30\n"
"CONECT 6 10\n"
"CONECT 11 12\n"
"CONECT 3 7\n"
"CONECT 8 11\n"
"CONECT 3 5\n"
"CONECT 1 17\n"
"CONECT 5 27\n"
"CONECT 12 13\n"
"CONECT 13 14\n"
"CONECT 14 15\n"
"CONECT 11 15\n"
"CONECT 16 17\n"
"CONECT 6 28\n"
"CONECT 4 5\n"
"CONECT 18 21\n"
"CONECT 1 2\n"
"CONECT 4 22\n"
"CONECT 17 18\n"
"CONECT 18 19\n"
"CONECT 19 20\n"
"CONECT 16 20\n"
"CONECT 21 22\n"
"CONECT 23 26\n"
"CONECT 6 7\n"
"CONECT 2 12\n"
"CONECT 13 16\n"
"CONECT 22 23\n"
"CONECT 23 24\n"
"CONECT 24 25\n"
"CONECT 36 40\n"
"CONECT 41 42\n"
"CONECT 33 37\n"
"CONECT 38 41\n"
"CONECT 33 35\n"
"CONECT 31 47\n"
"CONECT 35 57\n"
"CONECT 42 43\n"
"CONECT 43 44\n"
"CONECT 44 45\n"
"CONECT 41 45\n"
"CONECT 46 47\n"
"CONECT 36 58\n"
"CONECT 34 35\n"
"CONECT 48 51\n"
"CONECT 31 32\n"
"CONECT 34 52\n"
"CONECT 47 48\n"
"CONECT 48 49\n"
"CONECT 49 50\n"
"CONECT 46 50\n"
"CONECT 51 52\n"
"CONECT 53 56\n"
"CONECT 36 37\n"
"CONECT 32 42\n"
"CONECT 43 46\n"
"CONECT 52 53\n"
"CONECT 53 54\n"
"CONECT 54 55\n"
"CONECT 51 55\n"
"CONECT 56 57\n"
"CONECT 32 33\n"
"CONECT 31 34\n"
"CONECT 37 38\n"
"CONECT 38 39\n"
"CONECT 39 40\n"
"CONECT 57 58\n"
"CONECT 58 59\n"
"CONECT 59 60\n"
"CONECT 56 60\n"
"CONECT 10 60\n"
"CONECT 29 59\n"
"CONECT 30 40\n"
"CONECT 24 39\n"
"CONECT 9 54\n"
"CONECT 15 55\n"
"CONECT 14 49\n"
"CONECT 20 50\n"
"CONECT 19 44\n"
"CONECT 25 45\n"
"MASTER 0 0 0 0 0 0 0 0 60 0 0 0\n"
"END\n"
,
"HEADER Caffeine: Trimethylxanthine; a cardiac stimulant and diuretic\n"
"AUTHOR Created by Dave Woodcock at Okanagan University College\n"
"AUTHOR email:woodcock@okanagan.bc.ca\n"
"AUTHOR Date revised: Fri Sep 29 14:53:27 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 1.392 0.000 0.000 1.00 0.00 \n"
"HETATM 3 N 1 2.076 1.164 0.000 1.00 0.00 \n"
"HETATM 4 C 1 1.373 2.321 -0.003 1.00 0.00 \n"
"HETATM 5 O 1 1.978 3.365 -0.017 1.00 0.00 \n"
"HETATM 6 N 1 0.017 2.344 0.003 1.00 0.00 \n"
"HETATM 7 C 1 -0.710 1.202 0.002 1.00 0.00 \n"
"HETATM 8 O 1 -1.915 1.218 -0.006 1.00 0.00 \n"
"HETATM 9 N 1 -0.404 -1.287 -0.019 1.00 0.00 \n"
"HETATM 10 N 1 1.830 -1.279 -0.020 1.00 0.00 \n"
"HETATM 11 C 1 0.715 -2.048 -0.031 1.00 0.00 \n"
"HETATM 12 C 1 -1.795 -1.761 -0.044 1.00 0.00 \n"
"HETATM 13 C 1 3.546 1.178 -0.016 1.00 0.00 \n"
"HETATM 14 C 1 -0.690 3.634 -0.013 1.00 0.00 \n"
"HETATM 15 H 1 0.720 -3.138 -0.055 1.00 0.00 \n"
"HETATM 16 H 1 -1.813 -2.850 -0.090 1.00 0.00 \n"
"HETATM 17 H 1 -2.307 -1.428 0.860 1.00 0.00 \n"
"HETATM 18 H 1 -2.302 -1.352 -0.918 1.00 0.00 \n"
"HETATM 19 H 1 3.894 1.455 -1.011 1.00 0.00 \n"
"HETATM 20 H 1 3.929 0.190 0.239 1.00 0.00 \n"
"HETATM 21 H 1 3.911 1.904 0.710 1.00 0.00 \n"
"HETATM 22 H 1 -1.557 3.583 0.645 1.00 0.00 \n"
"HETATM 23 H 1 -0.027 4.428 0.329 1.00 0.00 \n"
"HETATM 24 H 1 -1.020 3.851 -1.029 1.00 0.00 \n"
"CONECT 1 2 2 7 9\n"
"CONECT 2 1 1 3 10\n"
"CONECT 3 2 4 13\n"
"CONECT 4 3 5 5 6\n"
"CONECT 5 4 4\n"
"CONECT 6 4 7 14\n"
"CONECT 7 1 6 8 8\n"
"CONECT 8 7 7\n"
"CONECT 9 1 11 12\n"
"CONECT 10 2 11 11\n"
"CONECT 11 9 10 10 15\n"
"CONECT 12 9 16 17 18\n"
"CONECT 13 3 19 20 21\n"
"CONECT 14 6 22 23 24\n"
"CONECT 15 11\n"
"CONECT 16 12\n"
"CONECT 17 12\n"
"CONECT 18 12\n"
"CONECT 19 13\n"
"CONECT 20 13\n"
"CONECT 21 13\n"
"CONECT 22 14\n"
"CONECT 23 14\n"
"CONECT 24 14\n"
"MASTER 0 0 0 0 0 0 0 0 24 0 24 0\n"
"END\n"
,
"HEADER Chlordecone: Kepone, an insecticide and fungicide\n"
"COMPND al1113\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 O 1 1.206 0.000 0.000 1.00 0.00 \n"
"HETATM 3 C 1 -0.741 1.303 0.000 1.00 0.00 \n"
"HETATM 4 C 1 -0.875 1.738 -1.482 1.00 0.00 \n"
"HETATM 5 C 1 -0.879 0.377 -2.249 1.00 0.00 \n"
"HETATM 6 C 1 -0.745 -0.666 -1.117 1.00 0.00 \n"
"HETATM 7 C 1 -2.247 0.958 -0.112 1.00 0.00 \n"
"HETATM 8 C 1 -2.380 1.999 -1.247 1.00 0.00 \n"
"HETATM 9 C 1 -2.237 -0.385 -0.887 1.00 0.00 \n"
"HETATM 10 C 1 -2.379 0.045 -2.350 1.00 0.00 \n"
"HETATM 11 C 1 -3.162 1.358 -2.394 1.00 0.00 \n"
"HETATM 12 Cl 1 0.142 3.061 -2.080 1.00 0.00 \n"
"HETATM 13 Cl 1 -0.299 2.574 1.159 1.00 0.00 \n"
"HETATM 14 Cl 1 -2.803 3.653 -0.734 1.00 0.00 \n"
"HETATM 15 Cl 1 -3.272 1.132 1.330 1.00 0.00 \n"
"HETATM 16 Cl 1 -3.275 -1.723 -0.285 1.00 0.00 \n"
"HETATM 17 Cl 1 -4.883 1.128 -1.986 1.00 0.00 \n"
"HETATM 18 Cl 1 -2.936 2.229 -3.931 1.00 0.00 \n"
"HETATM 19 Cl 1 -2.805 -1.246 -3.509 1.00 0.00 \n"
"HETATM 20 Cl 1 0.141 0.211 -3.696 1.00 0.00 \n"
"HETATM 21 Cl 1 -0.301 -2.317 -1.612 1.00 0.00 \n"
"CONECT 1 2 2 3 6\n"
"CONECT 2 1 1\n"
"CONECT 3 1 4 7 13\n"
"CONECT 4 3 5 8 12\n"
"CONECT 5 4 6 10 20\n"
"CONECT 6 1 5 9 21\n"
"CONECT 7 3 8 9 15\n"
"CONECT 8 4 7 11 14\n"
"CONECT 9 6 7 10 16\n"
"CONECT 10 5 9 11 19\n"
"CONECT 11 8 10 17 18\n"
"CONECT 12 4\n"
"CONECT 13 3\n"
"CONECT 14 8\n"
"CONECT 15 7\n"
"CONECT 16 9\n"
"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"
"CONECT 12 10 13\n"
"CONECT 13 12 14 15\n"
"CONECT 14 13\n"
"CONECT 15 13 16\n"
"CONECT 16 9 15\n"
"CONECT 17 6 18 19 20\n"
"CONECT 18 17\n"
"CONECT 19 17\n"
"CONECT 20 17 21\n"
"CONECT 21 20 22\n"
"CONECT 22 21 23 24\n"
"CONECT 23 22 27\n"
"CONECT 24 22 25 26\n"
"CONECT 25 24 39\n"
"CONECT 26 24 27\n"
"CONECT 27 23 26 28\n"
"CONECT 28 27 29 38\n"
"CONECT 29 28 30\n"
"CONECT 30 29 31\n"
"CONECT 31 30 32 38\n"
"CONECT 32 31 33 34\n"
"CONECT 33 32\n"
"CONECT 34 32 35\n"
"CONECT 35 34 36 37\n"
"CONECT 36 35\n"
"CONECT 37 35 38\n"
"CONECT 38 28 31 37\n"
"CONECT 39 25 40 41 42\n"
"CONECT 40 39\n"
"CONECT 41 39\n"
"CONECT 42 39 43\n"
"CONECT 43 42 44\n"
"CONECT 44 43 45 46\n"
"CONECT 45 44 49\n"
"CONECT 46 44 47 48\n"
"CONECT 47 46 58\n"
"CONECT 48 46 49\n"
"CONECT 49 45 48 50\n"
"CONECT 50 49 51 57\n"
"CONECT 51 50 52 53\n"
"CONECT 52 51\n"
"CONECT 53 51 54\n"
"CONECT 54 53 55 56\n"
"CONECT 55 54\n"
"CONECT 56 54 57\n"
"CONECT 57 50 56\n"
"CONECT 58 47 59 60 61\n"
"CONECT 59 58\n"
"CONECT 60 58\n"
"CONECT 61 58 62\n"
"CONECT 62 61 63\n"
"CONECT 63 62 64 65\n"
"CONECT 64 63 68\n"
"CONECT 65 63 66 67\n"
"CONECT 66 65 80\n"
"CONECT 67 65 68\n"
"CONECT 68 64 67 69\n"
"CONECT 69 68 70 79\n"
"CONECT 70 69 71\n"
"CONECT 71 70 72\n"
"CONECT 72 71 73 79\n"
"CONECT 73 72 74 75\n"
"CONECT 74 73\n"
"CONECT 75 73 76\n"
"CONECT 76 75 77 78\n"
"CONECT 77 76\n"
"CONECT 78 76 79\n"
"CONECT 79 69 72 78\n"
"CONECT 80 66 81 82 83\n"
"CONECT 81 80\n"
"CONECT 82 80\n"
"CONECT 83 80 84\n"
"CONECT 84 83 85\n"
"CONECT 85 84 86 87\n"
"CONECT 86 85 90\n"
"CONECT 87 85 88 89\n"
"CONECT 88 87 101\n"
"CONECT 89 87 90\n"
"CONECT 90 86 89 91\n"
"CONECT 91 90 92 100\n"
"CONECT 92 91 93\n"
"CONECT 93 92 94\n"
"CONECT 94 93 95 100\n"
"CONECT 95 94 96 97\n"
"CONECT 96 95\n"
"CONECT 97 95 98\n"
"CONECT 98 97 99\n"
"CONECT 99 98 100\n"
"CONECT 100 91 94 99\n"
"CONECT 101 88 102 103 104\n"
"CONECT 102 101\n"
"CONECT 103 101\n"
"CONECT 104 101 105\n"
"CONECT 105 104 106\n"
"CONECT 106 105 107 108\n"
"CONECT 107 106 111\n"
"CONECT 108 106 109 110\n"
"CONECT 109 108 122\n"
"CONECT 110 108 111\n"
"CONECT 111 107 110 112\n"
"CONECT 112 111 113 121\n"
"CONECT 113 112 114\n"
"CONECT 114 113 115\n"
"CONECT 115 114 116 121\n"
"CONECT 116 115 117 118\n"
"CONECT 117 116\n"
"CONECT 118 116 119\n"
"CONECT 119 118 120\n"
"CONECT 120 119 121\n"
"CONECT 121 112 115 120\n"
"CONECT 122 109 123 124 125\n"
"CONECT 123 122\n"
"CONECT 124 122\n"
"CONECT 125 122 126\n"
"CONECT 126 125 127\n"
"CONECT 127 126 128 129\n"
"CONECT 128 127 132\n"
"CONECT 129 127 130 131\n"
"CONECT 130 129 142\n"
"CONECT 131 129 132\n"
"CONECT 132 128 131 133\n"
"CONECT 133 132 134 141\n"
"CONECT 134 133 135 136\n"
"CONECT 135 134\n"
"CONECT 136 134 137\n"
"CONECT 137 136 138 139\n"
"CONECT 138 137\n"
"CONECT 139 137 140 141\n"
"CONECT 140 139\n"
"CONECT 141 133 139\n"
"CONECT 142 130 143 145\n"
"CONECT 143 142\n"
"CONECT 145 142 146\n"
"CONECT 146 145 147\n"
"CONECT 147 146 148 149\n"
"CONECT 148 147 152\n"
"CONECT 149 147 150 151\n"
"CONECT 150 149 162\n"
"CONECT 151 149 152\n"
"CONECT 152 148 151 153\n"
"CONECT 153 152 154 161\n"
"CONECT 154 153 155 156\n"
"CONECT 155 154\n"
"CONECT 156 154 157\n"
"CONECT 157 156 158 159\n"
"CONECT 158 157\n"
"CONECT 159 157 160 161\n"
"CONECT 160 159\n"
"CONECT 161 153 159\n"
"CONECT 162 150 163 164 165\n"
"CONECT 163 162\n"
"CONECT 164 162\n"
"CONECT 165 162 166\n"
"CONECT 166 165 167\n"
"CONECT 167 166 168 169\n"
"CONECT 168 167 172\n"
"CONECT 169 167 170 171\n"
"CONECT 170 169 181\n"
"CONECT 171 169 172\n"
"CONECT 172 168 171 173\n"
"CONECT 173 172 174 180\n"
"CONECT 174 173 175 176\n"
"CONECT 175 174\n"
"CONECT 176 174 177\n"
"CONECT 177 176 178 179\n"
"CONECT 178 177\n"
"CONECT 179 177 180\n"
"CONECT 180 173 179\n"
"CONECT 181 170 182 183 184\n"
"CONECT 182 181\n"
"CONECT 183 181\n"
"CONECT 184 181 185\n"
"CONECT 185 184 186\n"
"CONECT 186 185 187 188\n"
"CONECT 187 186 191\n"
"CONECT 188 186 189 190\n"
"CONECT 189 188 203\n"
"CONECT 190 188 191\n"
"CONECT 191 187 190 192\n"
"CONECT 192 191 193 202\n"
"CONECT 193 192 194\n"
"CONECT 194 193 195\n"
"CONECT 195 194 196 202\n"
"CONECT 196 195 197 198\n"
"CONECT 197 196\n"
"CONECT 198 196 199\n"
"CONECT 199 198 200 201\n"
"CONECT 200 199\n"
"CONECT 201 199 202\n"
"CONECT 202 192 195 201\n"
"CONECT 203 189 204 205 206\n"
"CONECT 204 203\n"
"CONECT 205 203\n"
"CONECT 206 203 207\n"
"CONECT 207 206 208\n"
"CONECT 208 207 209 210\n"
"CONECT 209 208 213\n"
"CONECT 210 208 211 212\n"
"CONECT 211 210 222\n"
"CONECT 212 210 213\n"
"CONECT 213 209 212 214\n"
"CONECT 214 213 215 221\n"
"CONECT 215 214 216 217\n"
"CONECT 216 215\n"
"CONECT 217 215 218\n"
"CONECT 218 217 219 220\n"
"CONECT 219 218\n"
"CONECT 220 218 221\n"
"CONECT 221 214 220\n"
"CONECT 222 211 223 224 225\n"
"CONECT 223 222\n"
"CONECT 224 222\n"
"CONECT 225 222 226\n"
"CONECT 226 225 227\n"
"CONECT 227 226 228 229\n"
"CONECT 228 227 232\n"
"CONECT 229 227 230 231\n"
"CONECT 230 229\n"
"CONECT 231 229 232\n"
"CONECT 232 228 231 233\n"
"CONECT 233 232 234 243\n"
"CONECT 234 233 235\n"
"CONECT 235 234 236\n"
"CONECT 236 235 237 243\n"
"CONECT 237 236 238 239\n"
"CONECT 238 237\n"
"CONECT 239 237 240\n"
"CONECT 240 239 241 242\n"
"CONECT 241 240\n"
"CONECT 242 240 243\n"
"CONECT 243 233 236 242\n"
"CONECT 244 245\n"
"CONECT 245 244 246\n"
"CONECT 246 245 247 248\n"
"CONECT 247 246 251\n"
"CONECT 248 246 249 250\n"
"CONECT 249 248 260\n"
"CONECT 250 248 251\n"
"CONECT 251 247 250 252\n"
"CONECT 252 251 253 259\n"
"CONECT 253 252 254 255\n"
"CONECT 254 253\n"
"CONECT 255 253 256\n"
"CONECT 256 255 257 258\n"
"CONECT 257 256\n"
"CONECT 258 256 259\n"
"CONECT 259 252 258\n"
"CONECT 260 249 261 262 263\n"
"CONECT 261 260\n"
"CONECT 262 260\n"
"CONECT 263 260 264\n"
"CONECT 264 263 265\n"
"CONECT 265 264 266 267\n"
"CONECT 266 265 270\n"
"CONECT 267 265 268 269\n"
"CONECT 268 267 282\n"
"CONECT 269 267 270\n"
"CONECT 270 266 269 271\n"
"CONECT 271 270 272 281\n"
"CONECT 272 271 273\n"
"CONECT 273 272 274\n"
"CONECT 274 273 275 281\n"
"CONECT 275 274 276 277\n"
"CONECT 276 275\n"
"CONECT 277 275 278\n"
"CONECT 278 277 279 280\n"
"CONECT 279 278\n"
"CONECT 280 278 281\n"
"CONECT 281 271 274 280\n"
"CONECT 282 268 283 284 285\n"
"CONECT 283 282\n"
"CONECT 284 282\n"
"CONECT 285 282 286\n"
"CONECT 286 285 287\n"
"CONECT 287 286 288 289\n"
"CONECT 288 287 292\n"
"CONECT 289 287 290 291\n"
"CONECT 290 289 301\n"
"CONECT 291 289 292\n"
"CONECT 292 288 291 293\n"
"CONECT 293 292 294 300\n"
"CONECT 294 293 295 296\n"
"CONECT 295 294\n"
"CONECT 296 294 297\n"
"CONECT 297 296 298 299\n"
"CONECT 298 297\n"
"CONECT 299 297 300\n"
"CONECT 300 293 299\n"
"CONECT 301 290 302 303 304\n"
"CONECT 302 301\n"
"CONECT 303 301\n"
"CONECT 304 301 305\n"
"CONECT 305 304 306\n"
"CONECT 306 305 307 308\n"
"CONECT 307 306 311\n"
"CONECT 308 306 309 310\n"
"CONECT 309 308 323\n"
"CONECT 310 308 311\n"
"CONECT 311 307 310 312\n"
"CONECT 312 311 313 322\n"
"CONECT 313 312 314\n"
"CONECT 314 313 315\n"
"CONECT 315 314 316 322\n"
"CONECT 316 315 317 318\n"
"CONECT 317 316\n"
"CONECT 318 316 319\n"
"CONECT 319 318 320 321\n"
"CONECT 320 319\n"
"CONECT 321 319 322\n"
"CONECT 322 312 315 321\n"
"CONECT 323 309 324 325 326\n"
"CONECT 324 323\n"
"CONECT 325 323\n"
"CONECT 326 323 327\n"
"CONECT 327 326 328\n"
"CONECT 328 327 329 330\n"
"CONECT 329 328 333\n"
"CONECT 330 328 331 332\n"
"CONECT 331 330 344\n"
"CONECT 332 330 333\n"
"CONECT 333 329 332 334\n"
"CONECT 334 333 335 343\n"
"CONECT 335 334 336\n"
"CONECT 336 335 337\n"
"CONECT 337 336 338 343\n"
"CONECT 338 337 339 340\n"
"CONECT 339 338\n"
"CONECT 340 338 341\n"
"CONECT 341 340 342\n"
"CONECT 342 341 343\n"
"CONECT 343 334 337 342\n"
"CONECT 344 331 345 346 347\n"
"CONECT 345 344\n"
"CONECT 346 344\n"
"CONECT 347 344 348\n"
"CONECT 348 347 349\n"
"CONECT 349 348 350 351\n"
"CONECT 350 349 354\n"
"CONECT 351 349 352 353\n"
"CONECT 352 351 365\n"
"CONECT 353 351 354\n"
"CONECT 354 350 353 355\n"
"CONECT 355 354 356 364\n"
"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"
"CONECT 368 365 369\n"
"CONECT 369 368 370\n"
"CONECT 370 369 371 372\n"
"CONECT 371 370 375\n"
"CONECT 372 370 373 374\n"
"CONECT 373 372 385\n"
"CONECT 374 372 375\n"
"CONECT 375 371 374 376\n"
"CONECT 376 375 377 384\n"
"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"
"CONECT 384 376 382\n"
"CONECT 385 373 386 387 388\n"
"CONECT 386 385\n"
"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"
"CONECT 394 392 395\n"
"CONECT 395 391 394 396\n"
"CONECT 396 395 397 404\n"
"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"
"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"
"CONECT 439 438 440 441\n"
"CONECT 440 439\n"
"CONECT 441 439 442\n"
"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"
"CONECT 195 28\n"
"CONECT 196 29\n"
"CONECT 197 29\n"
"CONECT 198 30\n"
"CONECT 199 30\n"
"CONECT 200 31\n"
"CONECT 201 31\n"
"CONECT 202 32\n"
"CONECT 203 32\n"
"CONECT 204 33\n"
"CONECT 205 34\n"
"CONECT 206 35\n"
"CONECT 207 35\n"
"CONECT 208 36\n"
"CONECT 209 36\n"
"CONECT 210 37\n"
"CONECT 211 37\n"
"CONECT 212 38\n"
"CONECT 213 38\n"
"CONECT 214 39\n"
"CONECT 215 39\n"
"CONECT 216 40\n"
"CONECT 217 40\n"
"CONECT 218 43\n"
"CONECT 219 43\n"
"CONECT 220 44\n"
"CONECT 221 44\n"
"CONECT 222 45\n"
"CONECT 223 45\n"
"CONECT 224 46\n"
"CONECT 225 46\n"
"CONECT 226 47\n"
"CONECT 227 47\n"
"CONECT 228 48\n"
"CONECT 229 48\n"
"CONECT 230 49\n"
"CONECT 231 49\n"
"CONECT 232 50\n"
"CONECT 233 51\n"
"CONECT 234 52\n"
"CONECT 235 52\n"
"CONECT 236 53\n"
"CONECT 237 53\n"
"CONECT 238 54\n"
"CONECT 239 54\n"
"CONECT 240 55\n"
"CONECT 241 55\n"
"CONECT 242 56\n"
"CONECT 243 56\n"
"CONECT 244 57\n"
"CONECT 245 57\n"
"CONECT 246 60\n"
"CONECT 247 60\n"
"CONECT 248 61\n"
"CONECT 249 61\n"
"CONECT 250 62\n"
"CONECT 251 62\n"
"CONECT 252 63\n"
"CONECT 253 63\n"
"CONECT 254 64\n"
"CONECT 255 64\n"
"CONECT 256 65\n"
"CONECT 257 65\n"
"CONECT 258 66\n"
"CONECT 259 66\n"
"CONECT 260 67\n"
"CONECT 261 68\n"
"CONECT 262 69\n"
"CONECT 263 69\n"
"CONECT 264 70\n"
"CONECT 265 70\n"
"CONECT 266 71\n"
"CONECT 267 71\n"
"CONECT 268 72\n"
"CONECT 269 72\n"
"CONECT 270 73\n"
"CONECT 271 73\n"
"CONECT 272 74\n"
"CONECT 273 74\n"
"CONECT 274 77\n"
"CONECT 275 77\n"
"CONECT 276 78\n"
"CONECT 277 78\n"
"CONECT 278 79\n"
"CONECT 279 79\n"
"CONECT 280 80\n"
"CONECT 281 80\n"
"CONECT 282 81\n"
"CONECT 283 81\n"
"CONECT 284 82\n"
"CONECT 285 82\n"
"CONECT 286 83\n"
"CONECT 287 83\n"
"CONECT 288 84\n"
"CONECT 289 85\n"
"CONECT 290 86\n"
"CONECT 291 86\n"
"CONECT 292 87\n"
"CONECT 293 87\n"
"CONECT 294 88\n"
"CONECT 295 88\n"
"CONECT 296 89\n"
"CONECT 297 89\n"
"CONECT 298 90\n"
"CONECT 299 90\n"
"CONECT 300 91\n"
"CONECT 301 91\n"
"CONECT 302 94\n"
"CONECT 303 94\n"
"CONECT 304 95\n"
"CONECT 305 95\n"
"CONECT 306 96\n"
"CONECT 307 96\n"
"CONECT 308 97\n"
"CONECT 309 97\n"
"CONECT 310 98\n"
"CONECT 311 98\n"
"CONECT 312 99\n"
"CONECT 313 99\n"
"CONECT 314 100\n"
"CONECT 315 100\n"
"CONECT 316 101\n"
"CONECT 317 102\n"
"CONECT 318 103\n"
"CONECT 319 103\n"
"CONECT 320 104\n"
"CONECT 321 104\n"
"CONECT 322 105\n"
"CONECT 323 105\n"
"CONECT 324 106\n"
"CONECT 325 106\n"
"CONECT 326 107\n"
"CONECT 327 107\n"
"CONECT 328 108\n"
"CONECT 329 108\n"
"CONECT 330 111\n"
"CONECT 331 111\n"
"CONECT 332 112\n"
"CONECT 333 112\n"
"CONECT 334 113\n"
"CONECT 335 113\n"
"CONECT 336 114\n"
"CONECT 337 114\n"
"CONECT 338 115\n"
"CONECT 339 115\n"
"CONECT 340 116\n"
"CONECT 341 116\n"
"CONECT 342 117\n"
"CONECT 343 117\n"
"CONECT 344 118\n"
"CONECT 345 119\n"
"CONECT 346 120\n"
"CONECT 347 120\n"
"CONECT 348 121\n"
"CONECT 349 121\n"
"CONECT 350 122\n"
"CONECT 351 122\n"
"CONECT 352 123\n"
"CONECT 353 123\n"
"CONECT 354 124\n"
"CONECT 355 124\n"
"CONECT 356 125\n"
"CONECT 357 125\n"
"CONECT 358 128\n"
"CONECT 359 128\n"
"CONECT 360 129\n"
"CONECT 361 129\n"
"CONECT 362 130\n"
"CONECT 363 130\n"
"CONECT 364 131\n"
"CONECT 365 131\n"
"CONECT 366 132\n"
"CONECT 367 132\n"
"CONECT 368 133\n"
"CONECT 369 133\n"
"CONECT 370 134\n"
"CONECT 371 134\n"
"CONECT 372 135\n"
"CONECT 373 136\n"
"CONECT 374 137\n"
"CONECT 375 137\n"
"CONECT 376 138\n"
"CONECT 377 138\n"
"CONECT 378 139\n"
"CONECT 379 139\n"
"CONECT 380 140\n"
"CONECT 381 140\n"
"CONECT 382 141\n"
"CONECT 383 141\n"
"CONECT 384 142\n"
"CONECT 385 142\n"
"CONECT 386 145\n"
"CONECT 387 145\n"
"CONECT 388 146\n"
"CONECT 389 146\n"
"CONECT 390 147\n"
"CONECT 391 147\n"
"CONECT 392 148\n"
"CONECT 393 148\n"
"CONECT 394 149\n"
"CONECT 395 149\n"
"CONECT 396 150\n"
"CONECT 397 150\n"
"CONECT 398 151\n"
"CONECT 399 151\n"
"CONECT 400 152\n"
"CONECT 401 153\n"
"CONECT 402 154\n"
"CONECT 403 154\n"
"CONECT 404 155\n"
"CONECT 405 155\n"
"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"
"CONECT 413 159\n"
"CONECT 414 160\n"
"CONECT 415 160\n"
"CONECT 416 161\n"
"CONECT 417 161\n"
"CONECT 418 161\n"
"CONECT 419 162\n"
"CONECT 420 162\n"
"CONECT 421 163\n"
"CONECT 422 163\n"
"CONECT 423 163\n"
"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"
,
Reference in New Issue Copy Permalink