3169045 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 8 8 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 12 13 14 15 16 16 17 18 18 19 19 20 21 21 22 23 24 24 24 25 25 25 26 26 27 27 28 29 29 29 11 24 12 25 20 28 15 21 29 17 9 15 32 10 17 33 11 13 12 14 14 13 30 31 16 18 19 20 22 34 23 35 26 22 23 36 37 38 39 40 41 42 43 27 44 28 45 46 47 48 49 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 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 42 43 44 45 46 47 48 49 0.2335 -2.1059 -6.2874 2.5203 8.1673 -4.4118 1.8483 -3.7205 0.435 -2.3267 -0.3345 -1.5375 -0.1469 -1.7251 2.792 4.1867 -4.6529 4.5423 5.1688 -6.0784 6.8622 5.8801 6.5066 0.5023 -2.3749 -7.1837 -8.2378 -7.6407 9.1195 0.3957 -2.2685 2.1858 -4.0931 3.819 4.9115 6.1525 7.2178 0.9945 1.1685 -0.4311 -1.4421 -2.8622 -3.0454 -7.2678 -9.2999 -8.0184 8.9457 9.1552 10.1048 2.4387 -2.4663 -0.8783 -2.0226 0.7439 1.995 0.1844 -0.2113 0.0915 -0.1203 1.222 -1.2496 -1.143 1.1156 -0.8332 -0.4237 0.8144 0.8842 -1.3394 0.4072 0.3607 1.2764 -0.9472 3.257 -3.2845 1.1426 0.2214 -0.9937 -0.242 -2.059 2.0323 1.1159 -1.1398 1.6214 -2.3616 2.2943 -1.7082 4.1704 2.7446 3.5307 -3.5542 -4.2004 -2.7743 2.1973 0.4185 -1.9834 -0.5798 -1.075 0.235 -0.4795 0.4645 0.211 0.3845 -0.0373 -0.3949 -0.043 0.0298 -0.0271 0.0121 -0.2456 0.2303 0.2106 -0.226 0.155 0.1062 -0.1676 0.436 -0.2712 -0.0595 0.0109 0.3882 -0.3188 0.657 -0.6717 -0.1937 0.0152 0.2576 -0.4331 0.3891 -0.4047 -0.269 0.2169 0.772 -0.537 0.6537 -0.6215 0.3124 1.3583 1.1589 -1.177 -0.3263 -1.3705 -0.4113 -0.0081 0.4695 -1.4605 0.2772 -0.416 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00305B1500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 115.7641 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.825 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18186238433351125170 10050765 1 18122625230406336217 10076449 9 18412548703977768664 10299344 5 18060418010364311879 11578080 2 17272836865442825811 12104220 1 17918000469054061177 12516196 113 18413388726460849281 12522641 33 17917712366864263239 12838862 33 18335967727497510244 14117953 113 18411986862589802748 14251764 18 18334855017651615515 14251764 46 18410293605396688715 14394314 77 18340211770010919169 14849402 71 18342180016131104337 14856354 85 16128650865250582805 14933364 13 18413107251599968753 15131766 46 14853890376256105030 15849732 13 18407760339734324039 16087824 20 18337671919915333781 18335252 98 18411140212618788422 18608769 82 18336264626366880531 18681886 176 18341041991820683017 21033648 29 17773861164478680618 21049683 271 18334859436973412692 21267235 1 18411140229371480565 21792934 111 18338503154330629864 22311459 1 18410292514480283273 232437 2 18408041798027219102 23559900 14 18200021966635138433 24771293 8 18342746178339793193 24771750 20 18118414079218562940 249057 3 18411419540016749772 3178227 256 18335432266279016515 335352 9 18410572911884381183 34797466 226 17489873747890419820 350125 39 18409165507448220645 3545911 37 18409728457205988924 4017518 198 17632301180964581342 4073 2 18115028623467222898 4325135 7 18333169470879691220 59755656 215 18411704249715919998 6009941 240 17458069282860895931 67123 10 18409730668438978119 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 551.63 24.61 2.52 0.68 7.54 0.09 0 -0.69 1.18 -1.09 -0.01 0.06 0 0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1195.51 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 301.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 6 12 5 3 7 9 2 11 8 10 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.36 10 0.12 11 0.08 12 0.08 13 -0.15 14 -0.15 15 0.54 16 0.09 17 0.71 18 -0.15 19 -0.15 2 -0.36 20 0.05 21 0.08 22 -0.15 23 -0.15 24 0.28 25 0.28 26 -0.15 27 -0.15 28 -0.01 29 0.28 3 -0.28 30 0.15 31 0.15 32 0.37 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 44 0.15 45 0.15 46 0.15 5 -0.36 6 -0.57 7 -0.55 8 -0.55 9 0.12 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 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 3 20 26 27 28 rings 6 16 18 19 21 22 23 rings 6 9 10 11 12 13 14 rings 29 0 0 0 0 0 0 0 1 4