49865744 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 48 49 50 8 8 7 6 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 1 1 1 1 1 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 16 17 17 19 19 19 20 20 21 21 22 22 23 14 18 10 12 40 5 6 24 25 7 26 27 8 28 29 9 30 31 10 32 33 11 34 35 36 37 16 38 39 13 14 18 19 15 17 20 41 42 43 18 21 44 45 46 22 47 23 48 23 49 50 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 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 48 49 50 -0.598 -5.169 -0.4345 3.992 4.736 2.4908 6.242 1.6948 6.9794 0.1996 8.4943 -1.6593 -2.818 -1.645 -2.9148 9.229 -4.1071 -4.1155 -2.9398 -2.9195 -5.3091 -4.1174 -5.3109 4.1586 4.3921 4.3474 4.5499 2.1133 2.3314 6.6348 6.4313 2.1157 1.8377 6.7692 6.5887 -0.2417 0.0566 8.7105 8.8923 0.1918 10.305 8.8837 9.0661 -2.9918 -3.8402 -2.107 -2.0018 -6.2534 -4.1189 -6.2435 -1.1499 1.5419 1.5293 1.4021 0.0704 1.2218 0.2528 2.5282 -1.0849 2.3983 -0.9554 0.9728 1.6432 -0.5229 -1.2424 -2.2854 -0.5423 0.928 3.1448 -2.6431 -1.2389 -3.3349 -2.6335 1.8266 2.1178 -0.637 -0.3646 0.4902 0.7907 0.9418 0.7066 3.2549 2.9482 -1.5483 -1.7662 3.3988 2.0087 -0.4804 -0.292 0.9654 -2.1326 -2.961 -2.7737 3.5321 3.4631 3.6263 -3.2137 -0.7145 -4.4208 -3.1722 -0.414 0.1632 -0.4923 0.0589 0.1836 0.2942 -0.0189 0.1886 0.074 0.4695 -0.0981 -0.3114 -0.1649 -0.2823 -0.0919 -0.0326 0.0591 0.0299 -0.1795 -0.0624 0.2402 0.118 0.2692 -0.9384 0.787 -0.5591 1.1731 -0.4287 1.2905 0.7385 -0.9991 0.8946 -0.8154 1.046 -0.6921 0.4373 1.4849 -1.0625 0.6789 -1.0598 -0.1609 -0.8216 0.9334 0.8428 -0.7164 -0.6994 -0.1779 0.3604 0.1406 0.4097 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F8E41000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 45.2143 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.541 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18187368714847198662 10319926 262 18342164579743634416 10411042 1 18265897046325657711 11524674 6 17275102838400882462 117089 54 17899705840302425690 11756154 67 18408042905358953820 12107183 9 18411990130807363377 12643181 29 18410288078227524420 12760667 363 18341890839865639471 14178184 131 18130783499611757838 14251751 18 18411702123211281572 14420673 8 18411139138576212634 14866123 147 18411986866995650001 15042514 8 18338234968457674549 15183329 4 18259701182323212114 15230672 131 18262792944247823026 15510800 12 17917160403790405086 16120349 21 18413114956808227929 17492 89 18122061167708316579 1813 80 17314777706314568565 20982279 24 17605848126056014163 21057603 238 17677041478321933327 21267235 1 18335986449244161947 23522609 53 18049477929825032332 23559900 14 18267857462230521121 23569917 315 18192715760401259699 3004659 81 18187362139136425200 335352 9 18410289203820569453 4107672 100 17968374546609242988 5104073 3 18130229375188161521 559249 180 18411136930815192917 6138700 20 18409166606289714618 636775 8 18342748382755067654 999808 66 18041290936183966803 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 456.61 21.25 3.78 0.66 60.63 0.47 -0.01 17.51 -0.51 -3.68 -0.14 -0.02 -0.03 0.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 937.657 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 263.1 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 1 106 141 2 162 58 86 115 84 50 105 65 17 43 149 38 157 37 130 26 18 131 126 85 69 134 25 107 89 21 81 29 142 55 53 78 30 147 31 97 40 88 129 153 159 83 4 56 60 54 95 45 96 22 125 12 104 108 46 72 122 82 57 62 70 34 148 124 145 87 136 35 121 102 152 98 91 119 74 161 28 41 11 76 24 52 109 120 110 150 68 8 100 36 66 140 127 93 75 27 77 48 39 3 138 14 103 117 47 144 73 42 15 23 111 114 61 44 10 94 133 155 33 139 99 13 64 79 80 71 51 92 9 6 5 146 113 20 63 112 128 158 59 19 101 116 160 67 7 137 156 132 143 118 135 49 32 16 151 154 90 123 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.57 10 0.37 12 0.11 13 -0.12 14 0.47 15 0.09 17 0.09 18 0.47 19 0.14 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.87 40 0.4 47 0.15 48 0.15 49 0.15 50 0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 3 cation 1 3 donor 6 12 13 14 15 17 18 rings 6 15 17 20 21 22 23 rings 23 0 0 0 0 0 0 0 1 21