12925942 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 9 12 11 29 13 33 17 35 9 14 16 15 16 14 19 30 18 19 10 20 11 21 22 12 23 13 24 25 26 15 17 27 18 28 31 32 34 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 9 1 5 10 20 1 1 11 2 10 12 23 1 1 12 1 11 13 24 1 1 17 4 15 18 28 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 -2.2466 -3.9612 -4.6858 3.9055 -0.0425 1.0725 1.7259 4.1654 -1.1874 -1.7527 -2.9967 -3.4517 -4.3333 1.2815 1.9552 -0.1183 3.4251 4.1882 3.0569 -0.868 -1.0594 -2.0249 -2.7382 -3.972 -3.7975 -5.2474 -1.0566 3.6505 -4.7586 1.0547 3.8352 5.2435 -5.195 3.1364 4.8659 -0.186 1.6674 -1.5337 -0.5423 -0.1436 -1.8842 1.3436 1.0495 0.6723 1.5411 0.7921 0.1797 -1.0439 0.1704 -0.9099 -1.3925 -1.0584 -0.4194 1.6977 1.2795 1.7154 2.5283 0.0256 0.9203 -1.8456 -0.8141 -1.8945 -2.1323 1.1446 2.0741 -0.8107 -0.7062 -0.8394 2.7919 -0.6918 0.9939 -1.5586 1.4119 -1.6729 0.1238 -0.7034 0.7001 0.7657 0.5305 -0.5871 -1.0109 0.3029 0.13 0.2145 -0.3028 -0.4328 -0.4337 0.7319 0.7971 1.3835 -1.4164 -0.1922 -1.7508 0.9243 -0.3877 -0.4253 -0.6256 -0.4337 -1.7474 0.9245 1.6945 0.6481 1.8636 0.9132 -1.7013 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00C53BF600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.4931 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.015 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18410849923989560053 10646746 165 18113891624589082636 11471102 20 18202275880063109356 11615757 297 17917713495759633731 12236239 1 16343983598673281217 12403259 226 18338794512164010804 12403259 415 18411138043322778208 12670546 56 15068339020962698830 128620 24 17703785924879554109 13583140 156 18114726179589462010 13760787 5 17203888556706437445 14289901 80 17386010537433900978 15099037 37 18114177571154061273 15219456 202 18411133628286146089 16945 1 18201440221119024046 18175812 5 18335415747059556645 18186145 218 18060139821338276022 19026448 5 16443349753961450110 19422 9 15913323580964534653 200 152 17703778198734633005 20645477 70 17917419883274014197 21065201 7 17821722806344827193 21079973 296 18333733550383267475 221490 88 18342179908292132726 22854114 59 18342739628192452402 23402539 116 17603581911544968631 23402655 69 17988916747872715988 23532345 42 18114183072553623213 23557571 272 18113904827835489501 23559900 14 17968936358327635042 2748010 2 18200597028918378566 3268164 11 17603859014556195575 5104073 3 18411698751250258105 573450 72 16805597053929900073 6333272 397 18343863342393555458 633830 44 17775292624963601956 7495541 125 18335426785267795666 77492 1 16415476038912193753 81228 2 17407086216907444802 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 347.61 9.22 1.78 1.2 2.13 0.08 0.2 -0.48 -0.68 0.04 0.1 0.41 0.04 1.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 742.714 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 191 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 16 34 23 6 27 17 28 18 14 32 33 5 30 29 24 13 10 8 9 11 4 20 3 15 7 19 31 22 1 26 12 21 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.56 11 0.28 12 0.28 13 0.28 14 -0.07 15 0.05 16 0.04 17 0.46 18 0.25 19 0.44 2 -0.68 27 0.15 29 0.4 3 -0.68 30 0.4 33 0.4 34 0.06 35 0.4 4 -0.68 5 0.05 6 -0.57 7 -0.53 8 -0.7 9 0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 7 donor 3 5 6 16 cation 3 7 8 19 cation 5 1 9 10 11 12 rings 5 5 6 14 15 16 rings 7 7 8 14 15 17 18 19 rings 19 4 3 1 0 0 0 0 1 2