70568014 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 8 8 8 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 1 1 1 1 2 3 4 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 14 15 17 17 18 18 19 19 19 20 21 16 43 13 16 6 7 12 16 8 9 22 23 19 24 25 17 18 10 26 27 11 28 29 13 15 13 30 31 32 33 34 15 20 21 35 20 36 21 37 38 39 40 41 42 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 4 6 7 12 16 3 1 10 8 13 15 14 35 3 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 5.3218 -2.0746 3.9662 3.298 -5.5325 3.471 1.8814 -4.6582 -5.46 -3.2485 -4.0348 3.9405 -3.0443 -0.7677 -2.1658 4.2125 1.2188 1.2194 2.6679 -0.1057 -0.1051 -5.2122 -6.5706 3.1883 4.5267 -5.0739 -4.6902 -6.1098 -5.8389 -3.7059 -4.0031 4.978 3.976 3.4042 -2.2838 1.6829 1.7175 2.9899 2.8141 1.5956 -0.6092 -0.6081 5.8528 0.2704 -1.3249 1.9447 -0.3262 0.4242 -1.6867 0.1398 1.1931 -1.0758 0.6847 -1.5987 -0.5348 -0.7931 1.0131 1.4726 0.7437 0.3065 0.4097 -2.8517 0.7431 0.8463 0.6337 0.7641 -1.5496 -1.9871 1.0912 2.26 -1.6099 -1.2822 -1.576 -2.6391 -0.8784 0.408 -1.2736 2.5535 0.1133 0.2917 -3.1079 -3.7408 -2.6365 0.8698 1.0535 0.9923 -1.141 0.7313 -0.4835 0.1737 -0.7616 -0.6164 0.1937 0.226 -0.4935 0.2347 -0.6193 1.5913 0.1944 0.2305 0.25 -0.5168 1.4098 -1.0041 -0.0419 1.4282 -0.9856 -1.7898 -0.6723 -1.6678 -0.6258 1.2364 -0.0248 -1.1958 0.5154 -1.6645 -0.2773 1.4979 2.1511 2.1949 0.2691 2.3703 -1.9625 0.9708 -0.6645 -0.0238 2.3837 -1.9271 -1.5399 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0434C84E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.2557 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.66 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18273216412767346392 10616163 171 18340772623439557271 11543360 7 18409169913187789664 11796584 16 18131636655940733839 12011746 2 17703792530718603751 12107183 9 17692537710663945225 12236239 1 17822007597695913457 12507557 5 8646774374158835583 12670546 177 18187363242003841653 12788726 201 18336265639399095897 12916748 109 11025795379706010871 13167823 11 18342176639858683975 13533116 47 18271523100826626999 13583140 156 17774138133459768792 13675066 3 12751234796609439401 13760787 19 18343588421151777516 14289901 80 18341619174573361536 14528608 73 18335425715937367004 14573314 32 18343016679769559901 15183329 4 18335697218379473621 15196674 1 18412263904907361015 15375358 24 18113903783562448002 15537594 2 18059859497545228447 15788980 27 18408324384820067857 17834072 33 18409729581880992997 17844677 252 15410898461392366153 1813 80 17676491609903887799 18186145 218 16587747537863292008 18222031 100 16056875832051174113 18681886 176 18341331184716779456 200 152 18343304768716422488 20281475 54 18272090457052354521 20645477 70 18334294228098619890 20871999 31 18408602561372892313 21033648 29 13542180529254629827 21054139 6 18412261779072642550 2215653 11 17989198232035174437 22854114 59 14476960077719061193 23402539 116 18186236229832546021 23557571 272 17846226496723033081 23559900 14 18412823620481376784 239999 70 17561082527615180316 2871803 45 18410577271144733286 296302 2 18113339725470417345 300161 21 18260544536920263700 3004659 81 18335981978489421682 34797466 226 18131078185290373748 4340502 62 18201429299254489402 465052 167 16988847202095941980 474 4 17314519316887339676 5104073 3 17560799871053232003 5283173 99 18261384504191775285 542803 24 18333167267577357293 633830 44 17096098982265411241 7495541 125 17988920097868092256 960060 61 18341894086549763350 9709674 26 18408892814719619075 9981440 41 16742289648494579701 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 414.56 11.91 1.95 1.21 5.76 1.07 0.24 1.45 -2.56 -0.56 -0.14 -0.84 -0.12 -0.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 870.687 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 230.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 13 23 5 12 22 8 10 14 11 19 21 18 15 9 20 7 17 6 4 3 16 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.65 10 -0.12 11 0.06 13 0.49 14 0.03 15 -0.18 16 0.66 17 -0.15 18 -0.15 2 -0.57 20 -0.15 21 -0.15 3 -0.57 35 0.15 36 0.15 37 0.15 4 0.2 41 0.15 42 0.15 43 0.5 7 -0.14 8 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 12 hydrophobe 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 3 1 3 16 anion 6 5 8 9 10 11 13 rings 6 7 14 17 18 20 21 rings 21 1 0 1 1 0 1 0 1 2