25216049 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 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 39 2 40 2 41 2 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 3 5 8 9 4 22 23 6 24 25 7 10 7 26 27 11 28 29 30 31 32 33 12 34 35 36 37 13 38 14 15 39 40 41 16 42 17 43 18 44 19 20 45 46 47 21 48 49 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 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 10 5 34 12 38 13 2 1 13 12 14 15 42 16 2 1 16 15 43 17 44 18 2 1 18 17 19 20 21 48 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 -7.6365 4.4462 5.8029 5.6696 3.3018 4.7073 3.4423 4.1131 4.6662 2.0564 2.3994 0.8481 -0.444 -0.4301 -1.6372 -2.9675 -4.0841 -5.4595 -5.6619 -6.5524 -6.5802 6.2087 6.544 6.6492 5.3186 5.2204 4.4479 4.9396 3.226 3.913 5.5797 4.7679 3.8477 2.1381 1.8451 1.7048 2.8858 0.7683 0.1481 0.0433 -1.3953 -1.6214 -3.0656 -3.9558 -5.1853 -5.2457 -6.7218 -7.5409 -5.6153 -2.2261 0.714 -0.0278 -1.5216 -0.0448 -2.1252 -1.3217 0.8585 2.1273 0.6904 -2.1178 0.1345 0.8086 2.2714 0.2066 0.78 0.0639 0.5546 2.0064 -0.1986 -1.6323 0.1305 0.3855 -2.0048 -1.7207 -2.2341 -3.1361 1.3292 1.4836 -0.1111 2.5817 2.0906 2.8131 1.7243 -2.7691 -1.4991 -2.7597 -0.893 2.8436 2.3974 2.7708 -0.8494 1.8222 -0.9811 2.6643 2.217 2.2832 0.2486 -2.1473 -0.7397 -0.5109 -0.3632 -0.5989 0.2016 0.413 0.6385 -2.0137 0.0824 0.3497 1.3887 0.1639 0.2938 0.6746 0.0966 0.1992 -0.025 0.0546 0.4237 -0.1783 -0.5506 0.6459 -1.059 -0.5067 -1.6179 1.3773 0.0743 -2.5585 -2.1695 -2.4824 -0.3202 1.1732 -0.1613 0.664 0.7059 1.9623 2.1335 -0.1839 -0.0612 1.6557 0.7409 -0.1763 0.468 -0.292 -0.3114 1.4151 0.4584 -0.0964 -0.6517 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0180C43100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.2858 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 10 15 9943526349944844983 10299344 5 18411141329589730299 10595046 47 18408886230772040065 10693767 8 18192152595403892482 10740516 88 16699788744378511038 11524674 6 16272207514436286847 11963148 33 18201432558697954735 12166972 35 18341614849895170457 12236239 1 18411983533341463569 125118 31 8718837496146915975 12516196 113 18344144800016512137 12596602 18 18201719552859659681 13533116 47 18334577898104046042 13668630 136 18202005408307405767 13685833 64 18060701710666838233 13836976 161 18187090529567763646 13862211 1 18272370875973395335 14461889 52 18266733761214201944 14528608 73 18334296456922623201 15183329 4 18333447621678412691 15348495 7 13901613182651108943 17134984 74 17749384901578160283 17492 89 18123468285326797050 17834072 33 18409729547626704201 17844677 252 18343869922284011729 20028762 73 18340202978059870186 20645477 70 18262800662304053770 21150785 3 18334858363716008293 220451 1 18410860937018683457 22950370 63 18411980239581660561 22956985 138 17128757694910551990 23081809 10 18408046199804325001 23522609 53 18196965264750812137 23559900 14 18041002860038077392 29717793 49 18342745066153838060 3004659 81 18261110742864928018 335352 9 18186809072303659302 351380 3 18273210902804366199 397830 11 15122642852693028575 4073 2 18041005088867342619 465052 167 17989488523957186708 5104073 3 17847058900835646385 6327066 14 17462022143950391892 8863177 126 18058724857691005619 999808 66 18260556667089861843 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 426.3 19.83 2.36 1.05 29.11 0.4 -0.26 7.07 -4.76 0.02 0.32 -0.91 0.07 -1.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 852.788 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 251.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 24 18 15 2 7 25 22 16 5 12 6 3 23 10 20 14 21 8 9 19 4 17 13 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.57 10 -0.15 11 0.14 12 -0.15 13 -0.14 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 0.14 2 0.14 20 -0.14 21 0.5 34 0.15 38 0.15 42 0.15 43 0.15 44 0.15 48 0.15 49 0.06 5 -0.14 6 0.14 7 -0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 14 hydrophobe 1 19 hydrophobe 3 2 8 9 hydrophobe 6 2 3 4 5 6 7 rings 21 0 0 0 4 4 0 3 1 1