69331527 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 8 8 8 7 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 4 1 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 18 18 18 7 18 17 32 17 5 8 9 6 19 20 7 10 12 11 21 13 22 15 23 14 17 16 24 14 25 26 16 27 28 29 30 31 1 1 1 1 2 1 1 2 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 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 2.4512 -2.5585 -4.4657 -0.7389 0.616 1.6706 2.5374 -1.3571 -1.3196 1.7735 -2.6448 3.5072 -2.6065 -3.2724 2.7433 3.6101 -3.3233 3.3773 0.6097 0.8356 -0.7898 -0.7534 1.1159 4.2143 -3.0844 -4.2802 2.825 4.3652 3.1652 4.4106 3.235 -3.0265 1.5431 2.4772 1.3611 -0.7844 -0.6405 -0.5768 0.5126 0.2951 -1.9915 -1.6232 0.1877 0.5557 -2.1584 -1.0542 -1.5803 -0.4908 1.3517 2.6157 0.2509 -1.4819 1.2173 -2.8154 -2.4856 1.3678 -3.1319 -1.1813 -2.3961 -0.4587 3.345 2.2829 3.1321 3.2562 -1.1623 0.575 1.1075 -0.9121 -1.437 -0.3602 -0.2751 -0.4139 -0.9459 0.5563 0.0917 0.7266 -0.4546 0.069 1.558 1.6432 0.6348 -1.001 -2.0759 -2.1063 -0.4396 -1.3637 0.5023 0.8549 -0.4777 0.455 2.2703 2.4234 -1.7899 -1.1466 -0.0455 0.9444 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0421EA4700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.322 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 17967535705405555836 10498660 4 17418379103325794153 11471102 22 17095507518519880070 11640471 11 18409732897590334188 12202030 40 14707207682241422818 12251169 10 18335419019724298727 12633257 1 17531237375152935888 12788726 201 18197498639617143351 13583140 156 17604151437367840945 13764800 53 17775568637048023235 13965767 371 18195245507751381104 14178342 30 18339345410297437506 14251764 38 18044649807312201309 14289901 80 18410574028122710659 14739800 52 17912346921977612312 14787075 74 17180536299859022798 14957384 54 18042958775391746333 18981168 100 17203341004200268450 19050596 39 18334293192747419851 201361 129 18334015025359724638 20233049 118 17917709098119538632 20510252 161 18059861683799437987 20715895 44 17905603307869092481 21427221 339 18335981969851773984 21503847 285 18336273370782748716 22445834 79 18187356632176098286 231179 274 16056869252541130442 23493267 7 18201169818277969230 23503958 25 17560806588186656849 23557571 272 16056587811660102039 23559900 14 18059023769527965879 23598291 2 18335137609462235238 23622692 88 18265889164385507754 25 1 13398351356125755030 312423 11 18335139829654735726 38570 142 17971504955261617172 392239 28 17541669751624755792 474 4 17823703164447367172 7097593 13 18263071137553183858 7615 1 18337096960283326046 7808743 9 18201445812860897744 81228 2 15909365536757901310 90316 7 18334006160342004245 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 347.84 7.68 2.54 1.4 1.48 0.89 -0.12 2.69 -2.65 0.28 0.13 -0.77 -0.07 -2.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 746.068 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 192.4 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 56 29 42 53 17 49 61 40 11 60 45 9 64 31 30 12 27 62 39 58 38 22 37 47 52 43 25 19 55 14 59 50 54 23 63 41 57 6 48 44 16 33 20 7 36 15 4 26 28 18 46 3 10 51 21 24 32 35 5 13 34 2 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.36 10 -0.15 11 0.09 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.63 18 0.28 2 -0.65 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.57 32 0.5 4 -0.21 5 0.63 6 -0.14 7 0.08 8 0.21 9 0.21 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 2 3 17 anion 6 4 8 9 11 13 14 rings 6 6 7 10 12 15 16 rings 18 0 0 0 0 0 0 0 1 1