22319225 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 41 42 43 44 45 46 47 48 8 8 7 7 7 6 6 6 6 6 6 6 6 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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 10 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 25 25 26 27 27 28 29 29 29 9 26 9 11 12 13 26 37 14 27 7 9 10 13 15 10 11 14 30 31 17 18 16 21 19 32 20 33 22 34 23 35 20 36 38 25 39 24 40 24 41 42 28 43 29 28 44 45 46 47 48 2 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 0.6606 4.8922 -1.3072 2.8303 -2.5951 0.7988 2.242 -1.2745 0.0557 0.1342 -1.921 -2.0668 3.2 -2.0207 2.6413 4.557 -3.4342 -1.4305 3.9982 4.9561 -2.0971 -4.165 -2.1615 -3.5288 -2.8095 3.6657 -3.279 -3.4146 2.8735 0.6489 -2.966 1.9083 5.3628 -3.9634 -0.3843 4.3091 1.8314 6.0123 -1.626 -5.228 -1.6696 -4.0982 -2.8936 -3.7321 -3.975 3.5536 2.2731 2.2161 2.2372 -0.0185 1.1303 -0.0416 -2.6826 -0.1021 -0.1316 -1.2795 1.2055 -1.2522 -0.1114 2.3519 -0.1018 -2.5352 -0.192 -0.1328 2.3714 3.507 -0.2228 -0.1932 -3.4768 3.546 4.6814 4.7008 -4.6446 -0.0065 -3.8304 -4.8326 0.0566 -2.2076 -0.1082 -0.2151 -0.1136 1.508 3.5265 -0.2697 -0.0193 -0.2172 -3.3246 3.5639 5.5774 5.6149 -5.4066 -3.9283 -5.7349 0.0602 0.9705 -0.8144 -0.9383 2.4563 -0.2612 1.315 1.1849 -0.7463 -1.0463 -0.2447 -0.6409 -0.5622 -0.0972 -0.0755 -0.0327 -0.0299 -2.3815 -0.3544 -0.3512 0.3791 -2.703 -1.6896 -1.0435 -0.1723 0.5581 0.2823 -0.7943 2.4368 1.3904 0.4433 3.7186 -0.6293 0.1942 -3.1847 0.3644 -0.7428 0.6662 -3.7426 1.5034 -1.9417 -2.0092 -0.3945 0.9254 0.423 -1.5633 2.3714 0.6597 4.5749 3.7373 3.7919 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0154907900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 112.4444 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.598 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18194093318486571281 10411042 1 18051427445666264343 11049842 53 18048883992072226574 11070050 100 17768258916443603465 11445158 3 13770222663928444406 11578080 2 17632025250578658616 11582403 64 17414121669775237716 11607047 191 17624658329926831568 12160290 23 18334848407849980183 12549972 3 17988637442345106818 12553582 1 18120380010124761894 12758862 11 18057338185018811518 12788726 201 18187654638729754195 13140716 1 18265906937176125295 13692114 37 18268420240527292167 13757389 114 18119559594277645228 138480 1 16535119083514586637 13955234 65 17257389440201057041 15219462 58 18054757742344253970 15297060 5 17909288900139769205 15324884 4 17775568641786037604 15328829 1 17603581920018774114 15842332 3 17676206875279224510 17974551 9 17695302012215172562 17980427 26 7820496844519495000 1813 80 17981617270491002839 19315092 285 16955584854296261928 20505436 4 17533241703420228204 20554085 129 17981877549893856489 21033648 29 18200032807154186272 23366157 5 17110735466870581085 3091708 16 8336713186268833597 376196 1 17700962245960166877 4409770 3 18336562555394645447 50150288 127 17749975296314113553 613672 6 18053089902857782703 621550 5 17486807257152237462 6679774 75 17609503717748045355 79837 15 18338513015891727531 9658208 31 18199470978149506564 9841814 1 17759801837690016763 9981440 41 18048046172907291201 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 570.12 9 6.85 2.41 8.28 1.81 -1.9 -1.22 -0.64 -16.51 -0.63 4.85 0.42 0.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1257.048 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 303.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 34 28 8 16 18 19 9 29 11 33 22 15 4 12 25 13 32 30 14 26 17 27 20 5 31 21 2 7 3 6 23 10 24 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.57 10 -0.15 11 -0.04 12 0.12 13 0.12 14 0.34 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.57 27 0.16 28 -0.15 29 0.06 3 -0.29 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.62 6 -0.01 7 0.03 8 -0.03 9 0.62 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 8 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 acceptor 6 12 17 18 22 23 24 rings 6 3 6 8 9 10 11 rings 6 5 14 21 25 27 28 rings 6 7 13 15 16 19 20 rings 29 0 0 0 0 0 0 0 1 2