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-0.4987 1.089 1.4691 0.1111 -0.7155 0.3395 -0.2319 1.2295 0.3036 -0.2194 -1.0905 1.654 -1.0773 2.2617 1.6335 2.1612 2.2606 -1.0449 -1.668 -1.8879 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041560D400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 119.3685 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.782 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18267020751800020423 10411042 1 18410294704924783878 11049842 53 17251194189967718860 11056379 131 17979082583009664710 11059845 2 17110415526663036866 11297750 10 18187078490721672799 11763715 3 18193302757063454262 12788726 201 18044654200567431178 13540713 4 18115864282617100991 13540713 5 17843407530300329247 138480 1 18411138077824759480 14068700 675 18260554377349774422 14444916 359 17617954963825019096 14508225 48 18340758257100421885 14790565 3 17618501425172098840 14955137 171 18410299128920394855 15064986 96 18193821872316675057 15131766 46 16054307425008813170 15198563 99 18124876759421227044 15230672 131 17617376625790467752 15400415 2 17475511054714168289 15439362 3 18267294521119988581 15927050 60 17621886821753459790 16087824 20 18122063097162002157 17980427 23 17846789464583427555 19319366 153 17550958417767399687 20238998 120 18340484461346342709 21033650 10 17831611707448596574 21049683 271 18263375844234390732 21304253 13 18341052917843184217 21796203 349 17976297725856703851 22956985 138 18192151718264530910 23559900 14 18338792424999945587 23929065 36 17978207393423957514 24771750 20 17756718790121986324 249999 5 18051418662652958867 283562 15 18047472223131154763 3380486 145 18052272704189148017 3418910 222 18410581661655954820 4017518 198 17618781801233547260 4409770 3 17974285426567497797 5171179 24 18339344311202463445 5385378 56 17907590468834546657 57124632 79 18053097621061115313 6673363 416 18339941338133111486 6679774 75 17393600711973898416 6700243 42 17770815380052626702 79837 15 17401766324422388218 9981440 41 17544474619125677995 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 595.92 11.84 9.4 1.06 1.86 16.99 -0.06 -18.64 -0.56 -11.97 -1.18 0.6 0.75 2.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1275.974 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 332.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 26 12 17 20 36 35 22 30 39 7 34 14 37 40 19 28 42 11 23 15 10 25 6 18 31 27 21 16 9 32 4 5 41 38 29 8 13 2 24 33 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 35 1 -0.18 10 0.27 13 0.37 14 0.37 15 0.72 16 0.27 17 0.31 18 0.41 2 -0.19 20 -0.15 21 -0.15 22 0.08 23 0.08 24 0.1 25 0.19 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.36 30 0.28 31 0.18 4 -0.36 41 0.36 45 0.15 46 0.15 47 0.4 48 0.15 49 0.15 5 -0.84 50 0.15 6 -0.9 7 -0.62 8 -0.62 9 -0.6 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 3 acceptor 1 4 acceptor 1 6 cation 1 6 donor 1 9 donor 4 5 7 8 15 cation 6 17 19 20 21 22 23 rings 6 24 25 26 27 28 31 rings 6 5 10 11 12 13 14 rings 6 7 8 15 17 18 19 rings 31 0 0 0 0 0 0 0 1 3