54679563 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 36 37 38 39 40 8 8 7 6 6 6 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 1 1 1 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 14 15 15 15 16 16 17 17 18 18 19 11 40 13 13 14 32 5 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 13 15 30 31 12 14 16 17 33 34 35 18 36 19 37 19 38 39 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 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 32 33 34 35 36 37 38 39 40 -0.5589 -0.7389 -2.1697 2.4789 1.8772 3.8127 0.5308 4.3509 -0.5612 5.6672 -1.0215 -2.0925 -1.1502 -2.6505 6.2219 -2.575 -3.6747 -3.5972 -4.1493 2.616 1.7746 1.7843 2.5904 4.5418 3.6779 0.2451 0.6664 3.6112 4.5026 6.4063 5.5136 -2.5915 6.4184 7.1624 5.5194 -2.1692 -4.1027 -3.9612 -4.9428 0.1934 -0.2989 2.8808 1.0991 0.6049 2.0097 0.4449 2.215 -0.9814 1.3556 -1.1532 0.225 -0.5701 1.8497 -0.0907 -2.5598 -1.7864 -0.7829 -2.4824 -1.9792 0.3705 -0.1333 2.2591 2.732 1.1564 0.6884 3.2719 2.0649 -1.6933 -1.2163 -0.4326 -0.9439 1.4157 -2.7876 -2.6607 -3.3044 -2.2098 -0.401 -3.4194 -2.5217 0.2243 -2.3161 1.2571 1.268 -0.533 -0.4041 0.1997 -1.1036 0.0647 -0.5613 0.8228 -1.1278 -0.4935 0.7263 0.7002 0.664 -1.0005 1.356 -0.3465 0.8276 -1.5957 -0.1323 0.6602 -0.8218 -0.2061 1.2605 -1.019 -2.1803 0.4507 -0.9959 0.4537 1.8878 2.1366 -0.3886 1.2146 1.0517 -1.9163 2.2793 -0.7584 1.3327 -2.6328 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342580B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 31.7205 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.633 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10968037 57 18334575728839788170 114674 6 14598537910062082358 12174731 88 17249192619861169306 12633257 1 16199865172018037018 13103583 49 18271535216950241066 14178342 30 18199196087895665948 1420 369 18335138704905917698 14251764 38 11382186646275184458 14950920 106 17274811472615798314 15375462 189 18055363692961616533 15475509 35 17615143504261487379 15475509 8 16370992024000083711 16945 1 17127650732025660197 17780758 139 18271238314714753778 1813 80 18188505651991811020 19377110 9 18341325687396108648 20291156 8 18410013273124047376 20871999 31 13118000015293635725 21033648 29 15338576984595264379 22620623 9 16805866451474301743 23366157 5 17694223678986918217 23419403 2 14546724151090316413 23503958 8 18341328895287980640 270888 7 10952052247534170090 27216 239 12895056458088237948 2748010 2 17268681652546780949 2838139 119 10807673163523997466 3472631 163 8935006970776945754 4028521 119 8502368945383589558 4072396 5 17702963538270591351 484985 159 18043803200232051694 5486654 36 18338237055711216248 559249 180 18334856061476387569 56616090 13 11527682868099309927 56633871 153 18413109454781866606 59444896 2 11144146850628984189 6786 2 16595598918527529853 7970288 3 18334012821973885402 90316 7 18130242535416245009 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 374.29 10.65 3.07 1.45 18.06 0.15 -0.28 -11.97 3.65 0.41 0.38 -0.93 0.18 -1.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 775.383 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 212.8 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 30 31 41 24 29 39 35 25 26 22 12 8 4 32 28 40 23 3 6 15 33 13 34 21 27 2 37 38 19 11 9 36 20 18 10 17 5 16 14 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.53 11 0.05 12 0.03 13 0.62 14 0.12 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 3 -0.55 32 0.37 36 0.15 37 0.15 38 0.15 39 0.15 40 0.45 7 0.14 9 -0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 3 donor 3 4 5 7 hydrophobe 3 6 8 10 hydrophobe 6 12 14 16 17 18 19 rings 6 3 9 11 12 13 14 rings 19 0 0 0 0 0 0 0 1 15