69722041 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 15 9 9 8 8 8 8 7 7 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 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 15 15 16 16 17 17 18 18 19 5 6 7 14 14 14 13 31 32 13 14 23 10 24 25 11 13 20 12 21 22 15 16 17 26 18 27 19 28 19 29 30 1 1 2 1 1 1 2 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 10 9 11 13 20 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 2.5608 2.1935 3.1512 0.8441 3.9334 1.4825 2.6399 0.8564 -1.2281 -1.0796 -2.1769 -2.3981 0.3063 2.1328 -1.673 -3.3279 -1.8775 -3.5325 -2.8074 -1.1415 -1.9491 -3.1322 0.3507 -0.5432 -2.1433 -0.9505 -3.8972 -1.3142 -4.256 -2.9667 4.3914 1.4987 -1.3128 0.1496 1.0471 2.7174 -1.6608 -2.2906 -1.4397 0.7103 3.5934 2.1502 1.6158 0.1275 1.9213 0.2766 -0.7621 -0.3566 -2.136 -1.7304 -2.6201 1.6715 1.8549 2.1159 0.1136 3.9177 3.7912 -0.3991 0.3262 -2.8287 -2.1076 -3.6898 -2.5051 -3.2479 0.4449 -1.4784 0.29 -0.8266 -0.3357 -0.26 1.9376 0.3329 0.7339 0.5381 -0.396 -0.2581 -0.059 -0.1384 -1.0507 0.662 -0.9232 0.7896 -0.0031 1.523 -1.4437 -0.1841 0.9808 1.416 1.1368 -1.7768 1.287 -1.5416 1.5065 0.0961 -0.1368 -0.0469 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0427DFB900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 1.2477 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.707 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18269839718037594887 10618630 7 18410013255796452623 11321824 6 18271512148586104615 11578080 2 17750211682851283684 12382932 28 18272088322617099471 12506688 2 18338517542359937497 12553582 1 18339924913012041303 12596599 1 17842866531059334539 13140716 1 18411409605404180715 14081887 123 18271789247007010600 1420 336 18336826390334159283 14251705 54 18336548308292065003 14251711 518 18411411838903433335 14251740 79 15752356951333435918 14787075 74 18046908457587497844 15375462 189 18263084469073303931 16752209 62 18196083353102539925 20291156 8 18408887351520880642 20442098 301 18341890805226534010 20645477 70 18047181140850627775 21452121 199 18265880522716012817 21634736 98 18334303054535799734 21731516 1 18339077198131562399 22445834 79 17765724903118765547 2255824 54 17759807335369150245 23184049 29 18410848846079155040 23728640 28 18122895435309832323 2748010 2 18340756092041298124 34934 24 18340201994279484105 7097593 13 18124888004135730563 7364860 26 17695632140364938577 81228 2 18195791990889665249 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 346.87 5.94 3.63 1.12 1.41 1.9 0.12 -4 0.81 -0.74 0.27 0.24 -0.26 -0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 701.205 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 203.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 4 25 31 29 44 54 18 50 48 34 40 12 3 45 2 55 39 28 35 5 32 42 16 43 36 23 58 15 9 27 37 53 24 21 41 14 46 22 38 6 49 56 10 52 13 8 57 11 51 7 30 17 26 47 33 19 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 1.24 10 0.33 11 0.14 12 -0.14 13 0.57 14 0.98 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.34 23 0.37 24 0.36 25 0.36 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.34 30 0.15 31 0.5 32 0.5 4 -0.57 5 -0.77 6 -0.77 7 -0.7 8 -0.73 9 -0.99 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 9 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 cation 1 9 donor 4 1 5 6 7 anion 6 12 15 16 17 18 19 rings 19 1 1 0 0 0 0 0 1 2