2795419 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 16 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 10 11 3 4 7 5 16 17 6 18 19 6 20 21 22 23 8 24 25 9 10 11 12 26 13 14 27 15 28 15 29 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 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 1.6993 -2.059 -3.2835 -2.5106 -4.2143 -3.7087 -1.1442 0.0834 1.245 0.1878 2.2276 1.528 3.4704 2.7596 3.7192 -3.1179 -3.7167 -2.8363 -1.7637 -4.1564 -5.2562 -4.4808 -3.4107 -1.6149 -0.8676 -0.5409 0.7918 4.2274 2.9645 4.6741 2.388 -0.3749 -1.0089 0.7995 -0.9191 0.2716 -0.0306 0.6123 -0.1168 1.9626 0.7472 -1.5036 0.2652 -1.9849 -1.1078 -2.047 -0.4604 1.611 1.185 -1.8305 -0.7868 1.0389 -0.061 0.647 -0.9316 2.7298 -2.2114 0.9444 -3.0513 -1.4913 0.1423 -0.1995 -0.6872 0.5463 0.513 1.3217 -1.2778 -0.708 -0.3109 -0.5207 0.1827 -0.3432 0.6386 0.1089 0.5937 -0.9921 -1.5334 -0.1175 1.2469 1.1196 0.2043 1.4387 2.323 -2.0037 -1.8384 -0.7436 -0.7159 1.0203 0.08 0.943 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002AA79B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 29.7373 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.357 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10618630 7 18260548870737197318 10799339 124 18342741784587846921 10980938 120 18341050808645002692 11086676 242 18342459205773002960 11471102 22 18408324405925606784 11543360 7 14562540565346289862 11578080 2 17414393382634805961 11715629 250 10303819744003342403 11796584 16 16371271234922192506 12119455 92 11671776040541811634 12202030 40 17096382768314030321 12251169 10 18272370879914980303 12382932 28 18271521988013112622 12553582 1 18410291380899353558 12644460 14 18261108638579230152 12824470 246 17024860464751069882 12892183 10 17988923362032376027 13296908 3 18041274392033187085 13533116 47 18338801229883498963 13583140 156 13973382635474651222 13705890 14 15646772267346495634 14144814 61 18342739619824050711 14251717 144 18409162246623654511 14252887 29 18411982434251939530 14911166 2 9150893927581327792 15375462 189 18335419041368102818 15375462 478 18059856160228648721 15501101 241 18334011717966141460 15527383 91 18408609140803763017 16752209 62 14562795682604278359 16945 1 18339065065128617220 17844478 74 18187922837883178044 19050596 39 18202005477538435747 19862831 5 12107786302573131207 200 152 18129647695567488735 20281407 28 17821446833216045199 20281475 54 18187650197358906446 20559304 39 18271533077618982669 20645477 70 18188195611335346303 20671657 53 16081090359402083454 20871998 22 18268997496784440582 21061003 4 18335977588789953316 21501925 9 18411133649607878341 22445834 79 18342739641335726047 2255824 54 18265059213516392516 23557571 272 16298651837671163740 2748010 2 18052800482765755756 3286 77 18260267473117370795 7097593 13 18272093764398796203 77492 1 17845930844190380885 81228 2 17241314764691471997 83771 10 18261111842133793630 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 307.56 7.23 2.07 1.04 4.33 0.56 -0.01 -2.75 -2.5 -1.56 0.04 0.57 0.03 -0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 653.093 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 174.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 4 3 6 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 17 1 -0.08 10 -0.11 11 0.04 12 -0.15 13 -0.15 14 -0.15 15 -0.15 2 -0.81 26 0.15 27 0.15 28 0.15 29 0.15 3 0.27 30 0.15 4 0.27 7 0.45 8 -0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 4 1 2 cation 5 1 8 9 10 11 rings 5 2 3 4 5 6 rings 6 9 11 12 13 14 15 rings 15 0 0 0 0 0 0 0 1 1