510675 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 8 8 8 8 8 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 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 10 12 18 20 21 41 21 7 8 22 23 9 24 25 10 26 27 11 28 29 30 31 32 33 34 13 15 14 35 16 18 17 36 17 37 38 19 20 39 40 21 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 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 33 34 35 36 37 38 39 40 41 -2.334 1.7405 4.1648 6.6075 6.3925 -5.0334 -6.5395 -4.3772 -7.1916 -2.8884 -8.696 -1.0152 -0.1304 1.2114 -0.558 1.6686 0.7838 2.1341 3.6102 4.5047 5.9457 -4.8609 -4.5504 -7.0222 -6.7173 -4.5219 -4.8632 -6.7548 -6.9901 -2.7365 -2.4293 -8.932 -9.1643 -9.1431 -0.4647 -1.2428 2.703 1.1392 4.029 3.6502 7.5595 -1.6695 1.3 2.3456 2.2254 0.0093 0.8751 0.8002 -0.4942 2.1698 -0.3678 2.0455 -1.8176 -0.7502 -0.9011 -3.0361 -2.1197 -3.1873 0.2118 0.0407 1.2444 1.0757 1.4734 1.4075 0.2839 0.187 -1.0967 -1.0498 2.6687 2.8031 0.1833 0.1863 1.439 1.581 3.0347 0.1954 -3.871 -2.2842 -4.1365 -0.7588 -0.2311 2.146 0.6414 0.7241 0.4513 -0.1622 -0.7163 0.0464 -0.2196 0.2152 -0.4131 0.5102 -0.6017 0.2981 0.4506 0.1011 -0.2037 -0.4007 -0.5531 0.2593 -0.1275 0.0455 -0.3453 0.9498 -0.7824 0.6197 -1.1119 -0.6901 1.0268 -1.2857 0.4585 1.4454 -0.319 -1.4819 0.272 -0.7408 0.8678 -0.3247 -0.6848 -0.9437 0.4938 -1.1883 -0.3847 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0007CAD300000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 43.5593 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.827 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17967255278780439769 10411042 1 17618784661302406142 12293681 160 17846501439185875499 12403259 118 17822864215595093567 12730499 353 18411426073126665915 12838862 33 18338782473387134545 13540713 4 18264509355051245979 14123256 34 9799691506752602173 14931854 50 17917435293928356609 15510800 12 11599710810448080453 15778101 99 18335140908355944323 15961568 22 18187082820091230141 1768 4 18410302402671938089 18335252 114 18343016662183703892 190975 80 8934994867442716452 20554085 129 17916851483318642714 20567600 70 9583514313322394125 20612939 158 18199752453733294387 20621476 66 18334297608285374276 20715895 44 18410858776170306236 21033648 29 18268702973517866832 21279426 13 18272384083161809366 21298829 104 18338521842372176901 21521239 73 16773804662533694350 23559900 14 17701829993670232184 270888 7 18408884044844280173 2838139 119 18339077198157845295 293599 30 18411703222643736122 335352 9 18341900680369165270 3627633 1 17688593084199549971 4073 2 18261115150303623459 439807 62 11167938074572190929 46194498 28 17985829229623655439 5283384 27 17895184477765653541 56616090 46 18410300245996987870 5718773 13 9727625108348462453 58260988 393 15140954015941016509 59682541 52 16558751191540816284 6327066 14 18410855494641037061 636775 8 8862677828196963552 77188 2 17472132878315580531 8863177 126 10375286952248283749 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 402.82 20.03 3.27 0.75 26.07 1.53 -0.01 -23.7 -4.53 -0.82 -0.39 0.07 0.03 1.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 815.221 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 234.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 2 55 90 23 89 91 15 5 29 40 66 60 71 10 107 64 88 50 57 99 58 49 87 36 78 17 1 96 47 61 62 46 74 14 98 45 93 3 63 83 72 28 6 65 70 44 7 18 101 92 11 77 33 85 54 104 86 16 32 35 21 27 59 94 79 82 31 42 12 80 41 43 105 102 51 22 19 24 81 4 56 13 53 20 9 68 48 100 52 37 30 34 106 73 76 38 69 25 39 103 95 84 26 67 75 97 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.36 10 0.28 12 0.08 13 -0.15 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 0.42 19 0.12 2 -0.57 20 0.51 21 0.72 3 -0.57 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.65 41 0.5 5 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 11 hydrophobe 1 19 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 21 anion 4 6 7 8 9 hydrophobe 6 12 13 14 15 16 17 rings 21 0 0 0 0 0 0 0 1 3