56716965 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 9 8 8 8 7 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 2 2 3 3 4 5 5 6 6 6 7 8 8 9 9 10 11 12 12 13 13 14 16 16 17 18 18 18 19 19 19 20 20 20 10 15 18 11 20 15 7 17 7 9 10 8 12 15 11 21 13 14 16 22 14 23 24 17 25 26 19 27 28 29 30 31 32 33 34 1 1 1 1 1 2 1 2 1 1 2 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 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 0.2147 0.3452 -3.4284 0.8673 1.8876 -0.2288 1.1858 1.7469 -1.1574 -0.6652 -2.5221 3.1164 -2.0299 -2.9583 0.9633 3.8721 3.2159 -0.4578 -1.0537 -2.9137 -0.7731 3.6065 -2.3693 -4.0201 4.941 3.7599 -1.2591 0.1662 -1.6761 -1.6645 -0.2633 -3.7727 -2.3691 -2.3144 1.9046 -1.9191 0.2701 -2.4999 1.9049 0.9226 0.7493 -0.4992 0.5087 1.5015 0.6738 -0.5662 1.6663 1.2525 -1.7267 0.6009 1.8003 -3.0969 -3.1339 -0.3136 0.0812 -1.5207 2.1167 1.3834 0.5728 2.739 -3.0752 -3.9828 -4.0226 -2.2429 -3.1358 -0.5806 -1.2414 0.4028 2.2088 0.837 -1.5614 -1.3285 -0.1627 0.0888 -0.1607 -0.3754 -0.8662 1.2806 -0.6297 -0.6068 1.5173 0.5622 -0.3676 -0.6165 -0.3911 0.9691 2.3602 -2.7574 -1.787 -0.7798 2.4453 0.7523 -0.7945 -0.3882 0.2223 0.8079 2.4959 2.5405 3.118 -3.3817 -2.5511 -3.3295 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03616EA500000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.5223 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 17688908592047740354 11680986 33 18339934792048615422 11725454 13 16661742514408093788 121448 382 18263066851117475183 12553582 1 17489006233294940533 12716301 132 17760340576764493840 13132413 78 16324315860528915696 13538477 17 17559953216929765965 13583140 156 16950562246399559936 14787075 74 18342471365120563963 14817 1 10542898926757238883 15279307 12 17773604814654391261 15490181 8 18269014032540229804 15852999 172 18333723641687824758 16945 1 18271526386181086164 17357779 13 17760647362374499599 19765921 60 18339359656545137625 21330990 113 16537937784330599145 21452121 99 17826489330990678363 22112679 90 17770485457042514335 22182313 1 18054535709957013310 22907989 373 17975720572598687916 23236772 104 18058456408701081921 23382010 3 18266724960594460676 23419403 2 17766562726061710897 23559900 14 16486693546744268716 23598291 2 17766568949617411729 2748010 2 18196949974629275556 34934 24 16896253716169991794 352729 6 18339938107499519876 4340502 62 18263384537622945825 4409770 3 18049722120606585358 77492 1 18059296452791160068 81228 2 17680168544164768666 9981440 41 17628614639220470168 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 381.73 5.07 3.17 2.06 1.66 3.48 0.24 -2.49 2.26 -0.19 -1.86 -2.12 0.34 0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 820.109 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 212.5 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 2 9 13 26 28 19 15 25 16 27 6 29 12 18 30 5 10 1 20 22 21 11 7 17 8 24 4 3 23 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.19 10 0.19 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 0.63 16 -0.15 17 0.16 18 0.28 2 -0.43 20 0.28 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.36 4 -0.57 5 -0.62 7 0.31 8 0.09 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 5 7 8 12 16 17 rings 6 6 9 10 11 13 14 rings 20 0 0 0 0 0 0 0 1 1