65803 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 17 8 8 8 7 7 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 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 12 12 13 13 14 14 16 16 18 18 19 19 20 20 21 21 22 23 23 23 24 24 24 17 11 15 23 15 7 9 15 10 11 12 8 25 26 11 27 28 10 13 14 18 19 16 29 17 30 17 31 20 32 21 33 22 34 22 35 36 24 37 38 39 40 41 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 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 2.1726 0.7394 -3.8828 -2.9785 -1.8784 1.0378 -1.9301 -0.6977 -0.8577 0.5194 0.4356 2.2307 -1.2543 1.437 -2.9223 -0.3272 1.0199 2.4808 3.1187 3.6333 4.2712 4.5285 -4.9702 -5.9259 -2.7899 -2.1583 -0.4348 -0.8727 -2.3061 2.4985 -0.6769 1.7883 2.9973 3.8287 4.9758 5.4263 -4.5822 -5.4919 -6.7708 -6.308 -5.4135 -4.4282 2.7359 0.8667 -0.8569 -0.041 0.5815 0.9306 1.0406 -1.0466 -0.7562 1.5417 0.9132 -2.388 -1.8331 -0.0841 -3.4282 -3.1511 0.2865 1.8554 0.606 2.175 1.5504 0.9159 2.0138 0.6574 1.9119 0.0985 1.7695 -2.651 -1.6494 -4.4479 -0.4157 2.3216 0.1279 2.8998 1.7986 1.1235 -0.0475 2.0796 1.8299 2.9812 0.2667 1.5014 -0.3715 -1.5662 0.3389 0.6248 1.4345 2.3056 0.3342 0.4785 1.4487 -0.1196 0.1439 0.4622 -0.611 0.1179 0.2823 -1.3355 0.3873 -2.0533 -0.3305 -1.5509 -1.3022 -0.8863 2.0591 0.9983 2.7979 3.1057 0.0516 0.625 -0.0191 -1.7907 1.3592 -3.0088 0.0668 -2.1094 -2.3056 -1.3046 -1.5774 0.1233 -0.8607 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001010B00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 107.2519 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.384 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18335427897854391877 10190108 129 18122075449577830739 105312 117 18187368787017539788 11578080 2 16591726593250957051 12035759 4 18128826247979127824 12293681 160 18202567293193515872 12633257 1 14057004987334410676 12714826 92 17759258670709070714 12730499 353 18408047295289673169 12788726 201 17345756270766021601 12824470 246 13686034088991214372 12895836 83 18115312309476573092 12895837 130 17316778869243848780 13149001 5 17984707971959339184 133893 2 18045518425428334930 13583140 156 17387702836786445960 14022347 108 16963780785167600138 14713325 29 17823707558088127971 15163728 17 17967829248549044829 16752209 62 18121213453281986346 167882 2 18261674775050199302 16945 1 18270684289075639186 17899979 19 17824264796690282226 17980427 26 17842239761996971133 1813 80 17763743195901908991 18222031 100 8502657008523933225 19784866 34 18410857680710857849 21285901 2 17262717084569112247 21330990 113 17975726053114451923 22112679 90 17558834975244583011 22393880 68 18130775807266613037 22907989 373 17833851729659187076 23114952 82 18188486852935734751 23419403 2 14679435088039528667 23559900 14 18192982726371159539 25147074 1 17842565050356750065 2748010 2 16907500075292234040 298252 57 17895472638930186352 394222 165 18113610171119026650 46194498 28 17970902255416948181 59755656 520 18196680525096932378 7471813 234 17983000159860557359 9709674 26 17630076899638687852 9925002 15 17332256294900399334 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 468.21 8.39 4.18 1.72 8.32 5.42 0.13 -7.98 -5.99 -2.87 0.58 -0.04 -1.08 -0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 999.892 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 258.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 14 6 5 7 12 9 11 8 10 1 13 15 3 4 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.18 10 0.12 11 0.57 12 0.12 13 -0.15 14 -0.15 15 0.78 16 -0.15 17 0.18 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.28 29 0.15 3 -0.43 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.57 5 -0.48 6 -0.29 7 0.3 8 0.06 9 0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 4 acceptor 6 12 18 19 20 21 22 rings 6 9 10 13 14 16 17 rings 7 5 6 7 8 9 10 11 rings 24 0 0 0 0 0 0 0 1 1