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ncbi.nlm.nih.gov 2012.11.26 10050765 1 18266742571063167331 10074138 170 17687437106414246152 10319926 262 17835222460700396858 10411042 1 18339081480076917015 1100329 8 18338525123446966769 11056379 131 17906465329005312910 11059845 2 16965179914694958322 11062273 19 18268713977329431221 11135926 11 17547565342297016223 11578080 2 17531507850333396861 12173636 292 17329712020556392460 12788726 201 17972323914924228730 13540713 4 18042967761222997835 13540713 5 18058735857439919263 13785724 45 18412267220437354384 138480 1 18411421730392347180 14028597 1 17341564055887212275 140371 6 18270126708290338351 14347424 109 18122651559347958059 14394314 77 18194124019424544691 14790565 3 17474671031918896245 15775530 1 18043787940213542101 15927050 60 17693099978139702454 15961568 22 18411134732783681736 16087824 20 17978232661144249589 17138139 8 12062034464633693416 17492 89 18266462199471325107 1813 80 18411702041147876170 19611394 137 18116439331240415810 20028762 73 16902160872476816335 20600515 1 18128832853865637045 21033650 10 17615724772514299918 21133410 221 17263790930664195376 21133665 82 17762347212421930396 21796203 349 17976583564419557739 22440779 20 16680703407683044306 22956985 138 18191306181222640910 23366157 5 18189902096289129429 23559900 14 18410290354697510331 4015057 19 18410565220020174471 4017518 198 17837215145100048124 4409770 3 17829608362243303373 508706 21 17765422150969126540 5104073 3 18265629843747058979 5385378 56 18196101156090583401 6673363 416 18339100220422606726 6679774 75 17830157367133688912 6700243 42 17627542370707396902 7399639 24 18129081357001480346 7808743 9 17617103508707994356 9777508 108 17619910556934354176 9981440 41 17689435314352817049 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 559.74 10.98 7.5 1.08 7.08 12.11 -0.27 -13.27 -2.3 -7.37 0.59 -1.07 -0.86 1.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1230.753 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 304.4 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 34 53 12 56 49 26 44 25 22 55 17 20 47 57 16 35 43 8 64 2 32 9 14 46 23 31 66 7 50 5 58 39 6 67 28 4 42 52 11 13 24 33 30 27 10 29 15 48 38 45 3 36 19 37 60 59 21 18 61 65 54 51 62 63 40 41 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 -0.18 10 0.31 11 0.41 12 -0.15 13 -0.15 14 0.08 15 0.08 16 0.62 17 0.1 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 0.16 23 0.18 24 -0.15 25 0.19 26 -0.15 27 0.28 28 0.28 29 0.16 3 -0.36 30 0.15 31 0.15 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.36 45 0.15 5 -0.6 6 -0.62 7 -0.62 8 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 3 acceptor 1 4 acceptor 1 5 donor 1 8 acceptor 3 5 7 11 cation 3 6 7 16 cation 6 17 19 20 23 24 25 rings 6 6 7 9 10 11 16 rings 6 8 18 21 22 26 29 rings 6 9 10 12 13 14 15 rings 29 0 0 0 0 0 0 0 1 3