63204 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 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 5 6 7 8 8 9 9 10 10 11 12 13 13 14 14 16 16 17 17 18 11 15 7 15 21 6 15 6 7 9 8 10 13 14 11 19 12 20 12 22 16 23 17 24 18 25 18 26 27 1 2 1 1 1 2 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 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 20 21 22 23 24 25 26 27 1.8806 1.1174 2.1583 -0.2183 0.8578 -0.3221 2.101 -1.6869 0.7863 3.2777 1.9629 3.2049 -2.3255 -2.3231 1.0153 -3.6151 -3.6127 -4.2586 -0.1721 4.2492 3.0683 4.1248 -1.8323 -1.828 -4.1179 -4.1139 -5.2627 3.9986 -3.9074 -1.8932 -2.0584 0.1315 -0.7635 -0.4966 -0.2013 1.5261 0.2531 2.279 1.6449 0.0865 0.0362 -2.6795 0.6181 0.5676 0.8585 2.0362 -0.2328 -2.3443 2.2239 -0.0973 -0.1869 0.8448 0.7552 1.2725 -0.0482 -0.0498 0.0265 -0.0385 0.0033 -0.0145 0.0349 -0.0017 -0.0341 0.0577 -0.0133 0.0365 -1.2033 1.2121 -0.0238 -1.1911 1.2244 0.0228 -0.0719 0.0856 0.0434 0.0531 -2.154 2.1534 -2.1266 2.1695 0.0324 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000F6E400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 58.8978 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.636 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17834395614264116343 104564 63 17764597521036749316 10967382 1 18410573951023886324 10980938 120 18410572851306484743 11471102 20 18410009901374227509 11582403 64 16739399938741539461 11640471 11 17631746984317317793 116883 192 17475508374452900710 11725454 13 17025676422632559415 12173636 292 18051696843316017301 12236239 1 17703785878193959581 12553582 1 17907864998301292615 12654215 9 18261387798177801284 12730499 353 18335422374742512415 12788726 201 17477467068719397926 13009979 54 17487616317169102131 13134695 92 18192425264821095887 13140716 1 18337389469226153496 13583140 156 17025128959888595672 14787075 74 17770228464144425059 14790565 3 18337969938832099844 15219456 202 18114184095077573483 15309172 13 18337392741922680409 16945 1 18410573950834021230 17134986 127 18337388365435544932 1813 80 17554901970243909174 18186145 218 18342463676580821916 18219364 16 18335424607582401913 19049666 15 17751919121303045437 19930381 70 18337951315821872529 20510252 161 17620475048379861392 20645477 70 18263352617056788431 21041028 32 17905050244185685179 21524375 3 18189331453806590386 21639500 275 18410282610586418221 21731228 192 18263647436064085298 2255824 54 18413108355169057052 22854114 111 18411984646027987689 2334 1 18050286165470367612 23419403 2 17173172471599212782 23558518 356 17613151193549603696 23598291 2 17988355962756560743 238 59 17830128602899171381 25 1 18408603656035353036 2748010 2 18264779937567906614 3060560 45 18411979161365268134 3091708 16 9259963238630396578 31174 14 18263095340057575299 350125 39 18121225547487391834 3886686 26 17765114618494722384 474 4 18413107286002100153 633830 44 18130522901937828869 7364860 26 18339080384770572623 77492 1 17631726067931950799 81228 2 17039779570123788818 8272917 22 18340773637473260573 84936 182 18130498729872644705 9981440 41 16552529283189413048 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 356.47 6.27 3.7 0.94 4.49 1.01 0.01 -3.61 0.1 -3.81 -0.1 0.99 -0.18 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 783.052 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 192.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.18 10 -0.15 11 0.18 12 -0.15 13 -0.15 14 -0.15 15 0.84 16 -0.15 17 -0.15 18 -0.15 19 0.15 2 -0.57 20 0.15 21 0.37 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.55 4 -0.66 5 0.09 6 0.28 7 0.12 8 0.09 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 donor 1 4 acceptor 1 4 donor 6 3 4 5 6 7 15 rings 6 5 7 9 10 11 12 rings 6 8 13 14 16 17 18 rings 18 0 0 0 0 0 0 0 1 3