131601 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 44 45 46 47 35 15 8 8 8 8 7 7 6 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 2 2 2 2 3 4 6 7 7 7 8 9 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 16 17 17 17 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 3 4 5 9 16 17 18 18 21 44 27 10 28 29 11 12 14 30 15 31 14 15 18 32 33 19 34 35 20 36 37 38 39 40 41 42 43 22 23 24 27 25 45 26 46 26 47 1 1 1 2 1 1 1 2 1 1 1 3 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 42 43 44 45 46 47 8.6082 -4.8861 -4.3934 -6.3561 -4.8537 2.0337 2.563 3.5075 -3.8606 -2.4073 -1.5672 -1.9177 0.2825 -0.2175 -0.5678 -4.4614 -7.0062 1.6896 -3.9361 -8.3544 3.9721 4.6822 4.6143 6.0694 6.0016 6.7289 4.0327 -4.2094 -3.9771 -1.929 -2.5713 0.3945 -0.1989 -5.506 -3.8905 -7.129 -6.406 -2.8947 -4.5103 -3.9926 -8.2361 -8.9716 -8.8852 2.1634 4.1353 6.6374 6.5019 -0.0703 -0.287 0.996 0.1412 -1.5722 -2.3113 -0.1796 3.0779 -0.3022 -0.5431 0.5366 -1.8436 -0.9898 0.3123 -2.0678 2.3023 -0.6704 -1.2234 3.2889 -0.0642 -0.1305 0.9945 -1.2386 1.0129 -1.2204 -0.0946 2.1465 -1.0933 0.6262 1.5576 -2.6906 1.1814 -3.0901 2.5384 2.3773 -1.6803 -0.7223 3.0629 3.2253 4.3126 0.9522 0.0108 -0.6675 0.6414 -2.1488 1.891 -2.0909 0.4711 0.5214 1.3767 -0.0043 1.2978 0.67 -0.1551 -1.4031 -0.9366 -0.6446 -0.3994 -0.6218 -0.1033 -0.1277 -0.3502 0.8333 -0.9662 0.1805 1.8544 -1.2926 -0.0186 -0.4071 0.5126 -0.2606 0.6589 0.2725 -0.9579 -1.611 -1.507 -0.4237 -0.811 0.0944 -0.3404 0.6068 -0.0921 -0.563 -1.8781 2.1065 2.7846 1.474 -1.6826 -0.3912 -2.0344 -0.598 0.8374 -0.5622 1.0759 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002021100000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.4351 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18130785633782755073 11045977 3 17385729131203073491 11315181 36 18334858321156692915 12596602 18 18040437737084080819 13167372 99 18341896256236144248 14251764 18 18409448085983093310 14251764 46 18410007740958490703 14429380 56 18188197789078808255 14790565 3 18341900670755694680 14849402 71 18187935044908896236 14856354 85 18060137682866985039 15131766 46 16735814517069760412 15183329 4 18202569488222035668 15419008 145 18335130944201058336 15419008 47 16660634159373837317 18335252 114 18334565858894029836 18335252 98 12175625100644437111 21033648 29 16588571106907079772 21150785 3 15410894080573189983 21267235 1 18260266331674259582 21315759 40 17988922266895245711 249057 25 18411708689926490573 249057 3 18408601492105383990 335352 9 18335138713733099574 34797466 226 15913328034951238952 3633792 109 18187639177522357901 397830 11 16661221380546104225 4073 2 17241051010596622698 4325135 7 18413103965823491079 5104073 3 18115584989277464458 54446538 1 18412827988331163337 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 532 22.96 2.57 1.21 2.54 1.95 0.12 2.16 -0.35 -0.91 0.47 -1.24 0.6 -2.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1082.116 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 314.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 31 43 25 37 35 32 40 6 34 44 41 4 45 10 29 42 47 5 9 36 39 26 13 14 17 19 22 15 38 11 23 20 33 27 28 30 18 16 21 7 24 8 12 1 46 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.11 10 -0.14 11 -0.15 12 -0.15 13 0.09 14 -0.15 15 -0.15 16 0.28 17 0.28 18 0.54 2 1.24 21 0.12 22 0.07 23 -0.15 24 -0.15 25 -0.15 26 0.11 27 0.48 3 -0.55 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.55 44 0.37 45 0.15 46 0.15 47 0.15 5 -0.7 6 -0.57 7 -0.55 8 -0.56 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 6 10 11 12 13 14 15 rings 6 21 22 23 24 25 26 rings 27 0 0 0 0 0 0 0 1 2