70630832 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 8 8 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 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 11 13 13 14 14 12 28 12 4 6 15 16 7 8 9 10 11 12 17 18 9 19 10 20 21 22 13 23 24 14 25 26 27 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 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 20 21 22 23 24 25 26 27 28 -4.8203 -4.7713 -1.9893 -0.5014 2.2818 -2.6804 0.2419 0.1469 1.6334 1.5384 3.7697 -4.1838 4.2802 5.0543 -2.2895 -2.3549 -2.4048 -2.3713 -0.2516 -0.4211 2.2008 2.0309 4.1362 4.2022 4.01 5.3942 5.3594 -5.7952 1.6167 -0.5305 -0.6919 -0.6383 -0.5325 0.5951 -0.1768 -1.0469 -0.1239 -0.9939 -0.4751 0.4771 0.8401 1.6807 -0.9187 -1.543 0.8161 1.4354 0.1471 -1.4057 0.2395 -1.3133 -1.2772 -0.692 1.1076 2.6098 1.4601 1.5285 -0.4793 0.261 0.2832 0.1995 0.0411 -0.1829 1.2859 -0.9661 1.2067 -1.0452 -0.0432 -0.1122 -0.5722 0.1236 1.3154 -0.3075 -1.2203 0.4491 2.1985 -1.8204 2.0595 -1.9599 -0.6972 0.9426 -1.5909 -0.3206 1.1404 -0.4158 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435BDB000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 24.1817 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.43 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11128504 68 15841554106576634712 11132069 177 15430037664470678139 11287383 113 18411141358926650611 12251169 10 14057004931373085418 12616999 72 17418375766273355110 12670543 26 16845023329262867212 12670546 177 16702301295296937924 13288520 33 10591773081837011272 13675066 3 16225766294044714979 13760787 5 17346612854384291682 14178000 29 12247680487164029624 14252887 29 14273732915514422136 14576447 43 15267050433240816397 14911166 2 16630529557223337338 14943859 89 18407760343538862538 14993402 34 15626504999286275902 15209294 21 17167859776972785768 17834072 8 13110968596022542041 19026448 4 18261685830422587378 20645477 56 18260832626404910622 20645477 70 17703519791774510390 20871999 31 17631725114132921454 21119208 17 14476958986823624879 21501925 9 12901541334587409710 21637258 2 10951774028137148084 22713019 99 14261355769129176340 22854114 59 16153425043175958686 231179 274 18412546517986770248 23402539 116 18335414664785794327 23402655 69 17346315951990340985 23557571 272 18337122266283413735 23559900 14 18269839714138870670 26918003 58 11025792106919845181 2748010 2 16413492662091866162 2838139 119 18338792425016289708 2916195 48 18259982707958717825 3060560 45 16056873616064067668 3071541 37 17704077261560457022 33382 64 10519992577466894908 3759504 43 18272088348408561382 4047638 21 18186804673428687106 42 15 9007061266042320640 465052 167 11097857372038694680 4990 188 15051735291639924380 5104073 3 17530965727146093465 57096353 35 16559035960672942658 76465 3 13038643803721983540 81539 233 18131071498158130462 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 276.37 10.26 1.33 1.04 3.78 0.38 -0.15 5.66 1.38 -0.39 0.26 -0.27 -0.11 0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 561.48 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 159.9 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 31 11 19 29 10 34 35 5 17 2 14 27 36 16 12 15 7 4 25 37 28 13 8 33 20 3 6 21 38 22 18 30 26 32 23 9 24 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.65 10 -0.15 11 0.28 12 0.66 13 -0.29 14 -0.3 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 25 0.15 26 0.15 27 0.15 28 0.5 3 0.14 4 -0.14 5 -0.14 6 0.06 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 3 1 2 12 anion 6 4 5 7 8 9 10 rings 14 0 0 0 0 0 0 0 1 1