22811704 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 8 8 6 6 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 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14 15 15 15 9 26 9 4 5 6 7 5 8 16 9 17 18 19 20 21 22 23 10 11 12 24 13 25 14 27 14 28 15 29 30 31 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 4 3 5 8 16 1 1 5 3 4 9 17 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 28 29 30 31 3.9085 3.0466 1.5589 0.7412 1.7145 2.6358 0.9085 -0.7199 2.9296 -1.6295 -1.1782 -2.9971 -2.5458 -3.4554 -4.9177 1.0309 1.3655 3.4725 3.033 2.2552 1.6656 0.3476 0.2197 -1.2823 -0.5055 4.7269 -3.6959 -2.8915 -5.3486 -5.1095 -5.4378 0.9888 1.5552 -1.1335 -0.2024 0.3512 -1.9102 -1.8732 -0.0337 1.0276 -0.9082 0.9987 -0.7503 1.1567 0.2823 0.4509 -0.1276 0.7517 -2.0888 -1.4074 -2.884 -2.2504 -2.7337 -1.2569 -1.716 1.7175 1.4343 -1.4371 1.9698 1.1119 0.8802 -0.5123 -0.844 1.1888 -0.2427 0.6034 -0.3958 0.4376 -1.363 0.3646 0.0928 0.9592 -0.4539 0.7355 -0.6776 -0.0829 -0.322 1.6507 -1.3423 -0.2466 1.326 0.7651 -2.0598 -0.9822 -1.9503 1.5982 -0.9106 -0.5374 1.2057 -1.3107 0.4367 -1.3112 -0.2849 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 015C143800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 39.8352 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.427 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18334010553961516701 107287 299 18342465845618213278 11031198 65 18272089396153240700 11132069 177 18261953050191722425 11471102 20 18342176652495620336 11543360 7 17846486046545085021 12119455 92 18342451577958324048 12932764 1 18273213114200736163 13214271 11 18188772872103817447 13296908 3 18113909247182848163 13380535 76 18334575762925187523 13675066 3 13045932517367097773 13760787 19 17131832058739550229 14993402 34 16056881347052900233 15219456 202 18335423452109494739 15375358 24 18260546732233802525 15775835 57 18201718487338355454 16945 1 18188773992816027026 17846911 113 18113893879774116593 1813 80 16628014819744212374 18175812 5 18408044034729110990 18186145 218 18042686109534981901 19026448 5 17703789185545643921 19422 9 15410909456381873805 19786989 88 18201436956738176935 200 152 17989203716281026371 20201158 50 18408606963423960569 20279233 1 18187369826615967851 204376 136 18129656547226235512 20528008 55 18335137592271705739 20645477 56 18040436594812800485 20645477 70 18341331089774071847 21501502 16 18268999678295582417 21730867 7 18412548708267064942 22854114 111 18343015597274329544 23402539 116 18040708216738778391 23402655 69 18340763759196432853 23557571 272 18189069723195673915 23559900 14 18040999514348139874 2748010 2 18260559900266207811 296302 2 17313105288803441293 3060560 45 17917714604183092764 3286 77 18190738635342937879 449060 62 18409452491986789668 5104073 3 18334859377491834193 69090 78 18335134281063235395 7364860 26 18336262328205962322 77492 1 16271930393691048683 8030462 33 16773802450451456587 81539 233 18334298690827954070 8272917 22 17631462176625131839 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 296.95 7.24 1.71 1.06 4.08 0.36 -0.06 -1.95 -0.25 -1.39 -0.11 -0.25 0.15 0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 627.178 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 169.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.65 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.14 15 0.14 16 0.1 17 0.1 2 -0.57 24 0.15 25 0.15 26 0.5 27 0.15 28 0.15 3 -0.19 4 -0.07 5 -0.1 6 0.09 7 0.09 8 -0.03 9 0.72 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 3 1 2 9 anion 3 3 6 7 hydrophobe 6 8 10 11 12 13 14 rings 15 2 2 0 0 0 0 0 1 1