37367 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 17 8 8 8 7 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 2 2 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 11 13 13 14 14 15 15 16 16 16 17 17 19 19 20 20 21 21 22 22 24 25 25 25 26 26 26 18 11 23 12 23 8 12 16 10 11 23 25 26 9 14 10 15 13 12 27 19 20 17 28 18 29 30 31 32 18 33 21 34 22 35 24 36 24 37 38 39 40 41 42 43 44 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 11 2 6 12 27 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 44 -4.2231 2.898 2.0051 2.6589 -0.0435 0.6938 4.7723 -1.058 -1.2867 -0.5783 1.4882 1.1782 -1.3723 -1.8839 -2.2548 -0.2729 -2.8574 -3.0346 -2.6895 -0.7867 -3.4322 -1.5296 3.3837 -2.8524 5.4949 5.5826 1.243 -1.7655 -2.4026 -1.3136 -0.0265 0.3669 -3.4607 -3.1628 0.2389 -4.4598 -1.0788 -3.4303 6.0149 6.2213 4.8114 4.9989 6.3139 6.1102 1.4987 0.388 1.5978 -0.8802 2.1658 -0.6013 -0.5491 1.9584 0.7115 -0.5304 0.6018 1.4781 -1.7722 3.0345 0.5812 3.2046 2.8933 1.6701 -1.6756 -3.0127 -2.8368 -4.174 -0.3874 -4.086 -1.3364 0.0581 1.1438 4.0215 -0.3738 3.1827 4.1794 3.0527 3.755 -0.722 -3.1057 -2.7689 -5.1468 -4.9902 -2.1539 -0.6906 -1.753 0.6348 0.7234 -0.7366 -2.8874 0.1548 2.2887 -1.7313 1.3461 0.3581 -0.8192 0.3496 -0.2664 0.1582 0.1745 1.38 0.3862 -0.0314 -1.2785 2.3508 -1.0237 -1.6555 0.8184 0.1638 1.0315 0.3768 -0.8686 0.8107 -1.8133 0.227 -0.7479 0.409 -1.7791 2.6893 1.9187 3.2252 -1.2982 1.0328 -0.1827 1.3766 0.2033 0.9779 -1.3059 -2.3148 -2.5574 0.9467 -0.2419 0.7632 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000091F700000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.1548 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.461 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18190751834315755429 105312 117 17969222239697731300 10764073 3 15617284344394206739 107951 10 18124887754589953301 108634 29 17904444705922048119 121448 382 18126280844533930224 12293681 160 17984690130512568257 12293681 25 18128235973443853910 12643181 29 18118975681560088046 12714826 92 18334579091588223506 13149001 5 18339624733405563309 14022347 108 17534616320372301147 14114211 68 18045209450403568109 15163728 17 17244976035195692061 15463212 79 17749388148688966776 15775530 1 18054771047541150448 16752209 62 18041547131168198107 1813 80 17755303718625305147 19319366 153 17765154965138087361 20600515 1 18052571968788315087 20739085 24 17040908240342598641 21049683 271 17617114932772433940 21330990 113 18265358152256929137 21452121 99 18044064995752982169 22182313 1 18199455739980327296 22907989 373 18261402177628069159 23419403 2 18129663152680188801 23557571 272 18190455150796331592 23559900 14 18342177710149565846 2748010 2 18051672619811101097 3380486 145 17628901615332718720 394222 165 17317040238971321840 4409770 3 18407760335191819703 484985 159 18198363791747995474 57003041 14 18267876157810956930 57262259 84 18337404819270457583 57527358 35 15286472121162331769 57527585 103 17841466698296277726 59554788 281 17905566044268005217 59755656 520 18051718558717800744 621550 5 18122643887459550715 70634741 139 18337123336817012822 7237137 82 18262537982183111878 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 504.39 8.27 4.94 2.1 13.83 3.76 0.37 1.68 5.39 -6.53 -1.82 -0.42 -1.61 3.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1078.521 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 280 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 2 10 4 12 7 11 6 8 1 9 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.18 10 0.28 11 0.59 12 0.57 13 0.09 14 -0.15 15 -0.15 16 0.3 17 -0.15 18 0.18 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 0.78 24 -0.15 25 0.3 26 0.3 28 0.15 29 0.15 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.48 6 -0.7 7 -0.66 8 0.12 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 acceptor 1 6 acceptor 6 13 19 20 21 22 24 rings 6 8 9 14 15 17 18 rings 7 5 6 8 9 10 11 12 rings 26 1 0 1 0 0 0 0 1 1