46964076 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 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 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 7 8 9 9 10 10 11 11 11 12 12 14 14 15 15 16 17 17 19 20 20 20 21 21 22 22 23 23 24 13 18 9 13 31 8 18 33 16 23 8 10 14 9 11 25 26 12 27 28 13 15 16 29 30 17 20 19 32 18 34 21 19 35 36 37 38 39 22 40 24 41 24 42 43 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 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 42 43 -0.6086 -5.159 0.1391 -4.2866 5.2711 -2.0243 2.551 -3.2226 1.3764 -1.9255 2.876 -3.3838 -0.7427 -0.987 -2.9578 4.0603 -2.3415 -4.2303 -1.1458 -4.6504 3.8584 4.971 6.329 6.2334 2.3431 3.4372 1.2418 1.5731 3.0809 2.0031 -0.076 -0.0405 -5.1467 -2.9145 -2.4415 -0.3312 -4.5942 -5.4905 -4.8588 2.8695 4.8546 7.2909 7.1145 -2.1994 -1.9847 -2.1273 0.113 -0.4623 0.3553 -1.9376 0.9347 -2.8529 -1.1124 -0.8943 2.3232 -1.8659 1.2064 -1.8706 -0.0224 3.1524 -1.2635 2.5951 2.9623 1.1606 1.9425 0.3241 1.5234 -1.4214 -2.5603 -3.5903 -3.3945 -1.4093 -0.257 -1.7933 0.8037 0.5463 -2.9557 4.2342 3.2411 4.0561 2.6635 2.6822 1.4779 2.8764 -0.0472 2.1167 1.9511 -0.8932 -0.2563 -0.5407 -0.8909 0.3177 0.2632 -0.1289 -0.0767 0.3381 -0.814 -0.1736 0.776 0.7208 -0.0604 -0.4809 0.2308 -0.5346 0.677 -0.6446 0.2117 0.5021 -0.5905 0.0968 1.2096 0.4398 0.7221 -1.0078 -1.7615 -1.003 -1.1917 1.0736 -0.8609 -0.0557 0.2058 0.9926 -0.6112 -0.009 -1.6825 0.525 1.0436 -0.9284 0.3124 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CC9D6C00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.8603 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.622 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18412546479295154376 10670039 82 18409167714876378828 10693767 8 17626367280513959871 11370993 70 18410013208995164328 11578080 2 17460574954307716293 12596602 18 17024027254259998976 13402501 40 18271525407382411720 14251764 38 18336552719851284108 14739800 52 18336529608832419666 14790565 3 17766000494112574785 14931854 50 18340767040008342708 15196674 1 18411419484303507046 15575132 122 18341895203257110926 21049683 271 18265330802264241455 21095088 737 18341618100746907570 21279426 13 18269848541034681374 21315764 268 18410568531466612540 221357 26 18202567310942622328 22393880 68 18341616967287017510 23227448 37 18339642214148915173 23352939 185 18059858402565717595 235170 7 17346326968370511310 23559900 14 18271239414020873808 2838139 119 18410571791061732878 351380 180 18342178903712669734 474 4 17749966444149229447 508706 21 18336271218972608416 5283173 99 18411417310881704936 6036956 94 17901673983274888716 67856867 119 18263917748838213650 7288768 16 17894918386343575003 9981440 41 18333455339402809010 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 467.23 13.47 3.82 0.97 16.63 0.72 0.19 5.65 -3.68 -3.1 0.35 -0.06 -0.26 0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1005.112 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 255.6 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 2 68 127 99 170 12 82 106 152 110 30 130 140 125 8 153 25 114 109 147 81 83 129 120 31 72 111 160 7 155 143 52 169 150 93 133 115 154 107 73 54 76 136 15 113 128 26 60 105 70 166 17 58 87 122 35 156 165 121 142 57 62 117 10 135 28 18 49 27 124 95 11 69 151 108 161 101 91 9 162 61 38 67 78 1 118 5 75 102 74 46 126 141 37 100 41 89 103 6 20 63 92 64 163 84 119 50 3 36 32 42 168 116 59 40 104 158 19 29 149 137 97 96 157 134 80 24 13 66 146 94 131 164 34 14 148 4 138 56 77 47 43 23 90 167 139 21 86 33 123 85 45 132 145 51 144 53 71 65 44 48 22 88 98 16 112 159 55 79 39 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.57 10 -0.01 11 0.14 12 -0.14 13 0.62 14 -0.15 15 -0.14 16 0.17 17 -0.15 18 0.62 19 -0.15 2 -0.57 20 0.14 21 -0.15 22 -0.15 23 0.16 24 -0.15 3 -0.73 31 0.37 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.62 6 0.03 8 0.12 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 6 4 6 8 10 15 18 rings 6 5 16 21 22 23 24 rings 6 6 8 12 14 17 19 rings 24 0 0 0 0 0 0 0 1 8