930237 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 7 8 8 9 9 11 12 7 10 6 10 11 12 10 18 19 6 8 9 7 13 11 14 12 15 16 17 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 2.9586 1.5032 -3.5516 3.8378 -0.7747 0.6517 1.2542 -1.5895 -1.3467 2.7441 -2.9595 -2.7276 0.8155 -1.2014 -0.7513 -3.6387 -3.2232 4.7802 3.755 -1.2532 0.8233 0.2425 1.1841 -0.0705 -0.2313 -1.4362 -1.1404 1.1557 0.4006 -0.9339 1.2593 -2.3927 -2.1151 2.0168 -1.7349 2.1936 0.8179 2.1666 -0.2947 0.2079 0.045 0.3066 -0.021 -0.0543 -0.347 0.3325 -0.3415 0.1097 0.3503 -0.2936 -0.5955 0.6085 -0.6272 0.6232 -0.5359 0.2205 0.5466 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000E31BD00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 25.8962 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18410290276844851444 107287 299 17988929980793315158 11132069 177 18334010614006571805 12932764 1 17604428487931890850 13296908 3 18410296895362989814 13380535 76 18410008844828408674 14144814 61 18408323259111284051 14325111 11 18410855442958848620 15219456 202 18411983541968172038 15775835 57 18060137677970260294 16945 1 18263371432928548015 17844478 74 18335149686868008369 18175812 5 18410577266548819558 18186145 218 18339083670409861684 19973954 147 18410577249363772756 200 152 17846206753205908999 20201158 50 18341050718303074295 20279233 1 18409168805028023027 20510252 161 18411983529531923265 20528008 55 18410007732695259375 20645464 45 18410013213057808711 20645477 70 18201436922167708679 20871998 184 18269562787632558439 21501502 16 18411135801286422747 23402539 116 18261662788017931383 23402655 69 18272079453863282357 23552423 10 18113904853151716271 23559900 14 18267018367602326862 2748010 2 18410014299389103230 3248919 1 16988566766501543966 369184 2 18411419488524627763 5104073 3 18410294687760148763 6333449 129 18409164415956386543 69090 78 18413102849585739487 7364860 26 18266455404431869834 8809292 202 18334021566168161898 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 235.86 6.15 1.54 0.67 0.81 0.06 0.02 -0.79 -0.28 0.24 0.04 0.01 0.03 0.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 499.935 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 134.3 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 19 1 -0.08 10 0.46 11 0.16 12 0.16 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.4 19 0.4 2 -0.57 3 -0.62 4 -0.88 5 0.05 6 0.17 7 -0.11 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 3 acceptor 1 4 donor 3 2 4 10 cation 5 1 2 6 7 10 rings 6 3 5 8 9 11 12 rings 12 0 0 0 0 0 0 0 1 2