70192478 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 9 9 8 8 7 7 7 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 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 10 11 11 12 12 13 14 14 16 17 17 19 20 20 21 22 22 22 23 23 23 16 19 13 22 15 23 9 18 10 18 18 29 30 9 10 11 12 14 13 24 16 17 15 15 25 19 20 26 21 21 27 28 31 32 33 34 35 36 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 2 1 2 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 35 36 2.046 4.2788 -2.4267 -4.5133 0.967 -1.4025 0.1363 -0.5993 0.6895 -1.6443 -0.864 1.879 -2.1767 -2.9483 -3.2198 2.5191 2.3846 -0.1102 3.6649 3.5303 4.1706 -1.2986 -5.0625 -0.0229 -3.778 1.8976 3.9241 5.0624 -0.6422 1.0883 -1.6831 -0.6535 -0.7492 -4.4977 -5.0647 -6.0948 -0.0273 -1.5611 -2.708 -0.8876 2.3055 2.7157 4.4863 0.4653 0.9906 1.3957 -0.9126 0.1727 -1.3724 0.9078 -0.461 -0.3101 -0.1305 3.0988 -1.096 -0.9164 -1.3992 -3.5729 -1.1833 -1.5892 1.6071 0.2382 -1.1528 -2.0115 5.1248 4.8245 -4.5969 -3.5229 -3.3917 -1.9853 -0.2892 -1.5166 2.0159 1.7666 -0.3279 -0.0881 -0.1442 0.0104 0.0579 -0.1949 -0.2247 -0.0724 -0.2807 -0.348 -0.2448 -0.039 -0.1239 0.7934 -1.6122 -0.0299 0.6706 -1.7349 -0.5935 -0.45 1.1945 -0.3737 0.0543 -2.512 -2.7191 -0.6887 0.1453 0.0324 -0.5037 0.4339 -1.3802 1.6802 1.8259 1.0566 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042F0D5E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.5706 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.632 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18053077560171066802 11578080 2 17532907546058641620 11582403 64 15970678321397004208 12236239 1 17749677298925372182 12363563 72 18411140233803312245 12403259 327 15769781290139636991 12553582 1 18411984680076743407 12714826 92 18040710355737954685 12788726 201 18262812782538031306 13009979 54 17969501507594365122 13140716 1 18268431424506079827 14022347 108 18339382810640100895 14178342 30 18124598570004482000 14466204 15 18339931403388341777 14790565 3 18267607744236826149 15042514 8 18265339391433916169 15885798 251 18411705387238447561 16752209 62 18262508200653034135 16945 1 18267586805848732429 17804303 29 18343303638986938857 1813 80 18341337751062301037 18222031 100 18343302587294958039 19049666 15 17413870929927199908 19319366 153 17822578316908115586 20028762 73 18059017306510261335 20510252 161 18199749137670258888 20600515 1 18343293790690343393 21197605 99 13508137991792705482 21421861 104 18118967133598397737 21650355 55 18339065013293681840 23184049 29 18338510975181011535 23366157 5 17973162026294698341 23557571 272 18272654520109212996 23559900 14 18129669719426520500 2748010 2 18340475721151400461 3084891 72 18267017250588693589 3091708 16 9137491928210040761 314173 41 18338244871892415703 34934 24 18267590297788857148 350125 39 17114956487398335949 465052 167 18115886229594015891 602551 16 18269552746209776498 7097593 13 18123468542971587035 7364860 26 18126008414431381797 77492 1 17605287172760204644 7970288 3 18408604764391188563 81228 2 18272098140690947969 8863177 126 17752786881250017979 9841814 1 18336829800459084081 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 432.1 7.73 3.78 1.23 1.07 2.85 -0.28 -5.73 -1.37 1.47 0.21 -1.4 -0.46 -0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 958.717 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 233.5 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 6 4 5 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.19 10 0.31 11 -0.15 13 0.08 14 -0.15 15 0.08 16 0.19 17 -0.15 18 0.72 19 0.19 2 -0.19 20 -0.15 21 -0.15 22 0.28 23 0.28 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.4 3 -0.36 30 0.4 4 -0.36 5 -0.62 6 -0.62 7 -0.9 9 0.31 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 4 5 6 7 18 cation 6 12 16 17 19 20 21 rings 6 5 6 8 9 10 18 rings 6 8 10 11 13 14 15 rings 23 0 0 0 0 0 0 0 1 4