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Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18196938755626111195 10940486 97 18269842076597184587 11049842 53 17691103956392206978 11093857 51 17618190950697791424 11315621 246 18271248313346300022 11477941 20 18339080522942950948 11763715 3 18191875732509031254 12788726 201 18260825986253615898 13690498 29 18271527619322639918 13757389 114 18411984654765537501 14114211 68 17693932995426537617 14117953 113 18341037611176282319 14675019 173 18123185964547763551 14790565 3 17687743840163131144 15198563 99 18339921631435637822 15219463 3 17626994925237357587 15324884 4 17559082532922664200 15439362 3 17329706518460803048 15575132 122 18117562820905882528 15684970 41 17975997649408093987 15705408 1 17758948612392514581 15721738 15 17770494232546812888 15876981 60 18261679276439209230 16087824 20 18409444762311636341 19304144 158 18271517698665370608 20101258 96 18191312769459724707 21716022 299 17690848186578283127 21796203 349 17901138461725743019 23576562 1 18119801663715222671 24180151 248 17982446302833229184 24771750 20 17690280413228680917 255183 451 17910109449531364687 376196 1 17684090175607005899 44249763 50 18340196420071719976 5219985 13 18046623400334054668 550186 7 18269836428509553484 6058803 2 17969765416255439330 6700243 42 17985016853580893214 6898599 12 18334858256310742684 7808743 9 18117836590901025600 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 696.06 14.34 9.22 1.58 36.18 3.47 0.28 -3.42 -5.72 -23.14 -5.89 1.29 -0.51 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1498.907 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 386.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 51 13 49 11 53 28 25 29 52 10 48 34 47 15 41 30 24 8 45 31 37 40 22 6 42 26 4 36 32 12 9 14 23 43 35 39 44 50 17 19 5 27 46 38 33 20 7 16 21 18 2 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 41 1 -0.19 12 0.3 13 -0.18 14 -0.33 15 0.48 16 0.27 17 0.27 19 -0.15 2 -0.68 20 0.28 21 0.41 22 0.69 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 0.08 28 0.3 29 -0.15 3 -0.57 30 -0.15 32 -0.15 33 -0.15 34 0.19 35 0.28 4 -0.36 48 0.27 5 -0.66 53 0.15 54 0.15 55 0.15 56 0.37 57 0.4 6 -0.81 60 0.15 61 0.15 64 0.15 65 0.15 7 0.03 8 -0.73 9 0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 2 acceptor 1 2 donor 1 3 acceptor 1 36 hydrophobe 1 4 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 donor 5 7 13 14 18 19 rings 6 18 19 23 24 26 27 rings 6 25 29 30 32 33 34 rings 6 5 9 12 13 14 15 rings 6 6 9 10 11 16 17 rings 36 1 1 0 0 0 0 0 1 2