101106 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 8 8 7 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 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 11 12 12 13 13 14 14 15 15 16 10 32 10 7 8 11 5 6 9 10 7 17 18 8 19 20 21 22 23 24 12 13 25 26 27 14 28 15 29 16 30 16 31 33 1 1 2 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 1 2 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 -0.1615 1.0306 3.0094 0.2415 0.9217 0.9618 2.4518 2.4887 -1.2722 0.4307 4.4707 -2.0402 -1.8671 -3.4131 -3.24 -4.013 0.6426 0.5657 0.6191 0.7389 2.784 2.8302 2.9051 2.7885 4.8623 4.846 4.8891 -1.5957 -1.3195 -4.0154 -3.7084 -0.0511 -5.0821 -1.7575 -2.3884 0.9611 -0.0961 0.1222 0.8024 0.0338 0.668 0.1547 -1.5365 0.9003 -0.6015 1.1371 -0.3737 1.3648 0.6094 1.1127 -0.6035 0.6001 1.8592 -0.9924 0.2976 1.3825 -0.334 1.1622 -0.0941 1.6277 -1.3763 1.7463 -0.9629 2.1284 -2.6857 0.7861 1.6738 -0.1639 -0.2926 0.0416 -1.3342 1.0795 -1.281 1.0459 -0.0628 0.4747 -0.2994 -0.9441 0.7244 -1.0391 0.6296 -0.2523 -1.7213 -2.0766 2.1023 0.8749 -1.088 -2.277 1.7671 1.379 -1.2886 -0.0319 0.4053 -1.5622 1.4338 -1.7246 1.2438 1.9712 -0.3254 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00018AF200000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 42.3631 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.502 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 17385997360490113012 10922049 32 18410015459209666562 11031198 65 18409454656797766121 12119455 92 17312816091486114332 12138202 97 18268997664330389094 12251169 10 12179842818500551356 12326174 3 17096082468221471547 12491281 212 18342741814320263043 12932764 1 18200311018535415489 13296909 8 12612749142517095367 13705890 14 15985104128348153916 14943859 89 18343866632074766432 14993402 34 17822284734233272988 15309172 13 17458343052344289489 15375462 478 14129055928288499319 15775835 57 18341614785090365353 15852999 172 18113903770714677170 16945 1 18201428224900729051 1813 80 17758674451993755586 18175812 5 12757146900628086132 18186145 218 18410862044587482964 200 152 14333136269073080468 201361 129 18340208462341775057 204376 136 17749393697438488472 20671657 53 14979689796788951256 21296965 67 11527955547061983154 21501502 16 18058165038356831623 21524375 3 18261110798467270646 23175994 123 13758362188785914313 23402539 116 18342452660432949372 23402655 69 17346601829177141905 23419403 2 16554525991599244203 23493267 7 17418375783606009895 23526113 38 17988937669064174352 23559900 14 17059784282807119726 25 1 18411141316077132944 2748010 2 17766541827114806113 276578 36 18259703384950130426 296302 2 15068336809012447005 305870 269 18335701589827973074 4340502 62 17968388870820481985 474 4 18408891758157664228 633830 44 18341896298595311348 7364860 26 18057322790616864567 8030462 33 18343012260422207773 81228 2 17465381219542204090 9981440 41 17337289227751632320 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 312.55 6.48 1.61 1.32 0.21 0.6 -0.14 -2.61 1.72 -0.01 -0.49 0.29 0.28 -0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 659.588 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 174.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 13 11 8 15 4 10 3 14 1 5 6 9 7 12 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.65 10 0.66 11 0.27 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 2 -0.57 28 0.15 29 0.15 3 -0.81 30 0.15 31 0.15 32 0.5 33 0.15 4 0.2 7 0.27 8 0.27 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 cation 3 1 2 10 anion 6 3 4 5 6 7 8 rings 6 9 12 13 14 15 16 rings 16 0 0 0 0 0 0 0 1 1