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46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 3.2011 -0.4759 -0.689 -6.5187 0.0321 1.3804 -2.2318 0.0397 -0.2581 0.4542 1.1965 -1.1913 0.217 -1.0327 0.3367 -0.0765 -2.5182 1.8407 0.4581 2.6497 -3.1558 1.6545 0.0746 -3.2594 -4.4969 3.8056 -4.6009 -5.2091 4.0199 4.6629 5.0915 5.7346 5.949 -7.0846 0.4421 -1.28 -0.1187 1.523 2.1074 0.9932 0.3306 -0.2991 2.1385 2.5216 0.7286 -0.3994 -2.417 2.6405 2.8321 2.4852 1.3751 -0.4175 1.0371 -2.8088 -4.9114 -5.168 -0.7787 4.5093 5.2579 6.4023 6.7833 -8.1294 -7.0932 -6.5952 -2.5053 4.2801 -4.8189 -0.2059 2.283 -1.8325 -2.424 0.2111 1.3063 1.3301 -0.7269 -0.609 -2.7573 -1.9481 4.3256 3.6512 -0.2305 4.2957 5.8721 -2.5191 -1.3988 5.7052 -3.702 0.9686 -1.422 -1.7675 0.9574 -0.2212 -1.8035 -1.034 -1.1062 -0.3367 -0.3727 -1.4444 1.3706 1.3638 1.3991 1.3916 -0.1252 -1.1322 -3.3603 3.9804 3.5283 4.2631 6.3195 6.4108 -3.3804 -3.509 -2.7108 6.3988 5.7044 -3.2194 -4.0938 1.9024 -2.3685 1.8849 -5.4033 -0.9978 -1.1343 0.2343 0.1703 -1.2486 -2.182 -1.8237 -2.1607 1.9387 1.1418 -1.053 0.9465 0.3982 -0.2732 0.9292 1.9771 -0.0601 1.3632 0.4394 0.3444 0.1778 -0.3586 0.9524 0.125 -0.7365 -0.3733 0.6178 -0.3149 -1.3291 1.5476 0.1474 -0.7161 0.013 -0.2522 -0.6752 -1.3647 0.8333 -1.9224 0.2756 -1.1022 -1.4764 2.8163 2.3605 -0.9893 -0.2849 1.4571 2.3639 -0.5678 -1.1887 -1.4557 0.1221 0.5903 -0.7853 -0.543 0.1403 1.6837 -1.1785 -2.3888 2.3995 1.8858 0.4689 -1.0403 -0.2289 1.9137 1.9085 -2.9951 0.9142 -1.5365 -1.7391 -0.6666 -2.38 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0454EF0300000003 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 94.2622 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.155 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 102385 1 17833266802253344379 10556698 54 17682636767955702029 10871710 139 18121800351925252400 10930396 42 18122309537978983184 11049842 53 17834386100927607960 11115154 58 17917710185205220089 11607047 74 16769825702368513153 12788726 201 18339646633828706786 13617811 41 18336536136317461282 13911987 19 18260842479018118438 140371 6 18341628048197068050 14068700 675 18343302548609071328 14114211 68 17904489846392923089 14117953 113 18266175210062574564 14294032 229 17979077077062025488 14725015 67 18340190926865888928 14840074 17 17980222806384565513 14955137 171 18265358160583191211 15198563 99 18267027158931222140 15210252 30 18408318904394318984 15439362 3 18192145121501187293 15775530 1 17831020487081182843 15961568 22 18411703214755583996 15968369 26 17979904235606279637 19319366 153 18114170892201679811 20642791 239 18335708285829973402 21049683 271 18334859437616250301 21285901 2 17917430861406017174 21641784 216 18266184933008079012 23559900 14 18199172062075653819 23576562 1 18340194298383737007 24180151 248 17768264418333756063 24771293 8 18343858931462415672 24771750 20 18049167953650015493 283562 15 18267866082018127930 3178227 256 18409737266411286627 3298306 158 17619357945257468756 4017518 198 17768815617937669676 4353968 344 18196653983254721670 469060 322 18265901258849929264 5081480 168 18269253764719709477 5252454 2 17548999762525640264 6608658 132 18191042114181002028 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 659.88 11.6 7.3 1.61 6.83 12.82 0.06 -7.98 7.65 -3.59 -0.16 -0.77 -0.08 -0.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1449.741 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 361.5 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 3 64 43 47 54 57 69 28 50 53 2 72 60 40 34 59 70 68 51 58 66 15 62 42 44 46 32 52 23 49 38 16 63 39 71 33 61 56 73 67 12 17 45 37 25 30 36 48 21 6 27 19 18 29 13 22 11 14 5 24 35 4 1 26 31 65 10 41 9 20 8 7 55 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.19 10 0.22 11 0.27 12 -0.16 13 0.45 14 -0.33 15 0.05 16 0.58 2 -0.57 20 0.41 21 -0.15 23 0.28 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 0.08 29 0.19 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.28 4 -0.36 47 0.27 5 -0.51 54 0.15 55 0.15 56 0.15 57 0.4 58 0.15 59 0.15 6 -0.81 60 0.15 61 0.15 7 0.03 8 0.16 9 0.22 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 1 7 donor 4 15 18 19 22 rings 4 5 8 9 10 rings 5 7 12 14 17 21 rings 6 17 21 24 25 27 28 rings 6 26 29 30 31 32 33 rings 6 6 8 11 12 13 14 rings 34 1 0 1 0 0 0 0 1 1