91785 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 6 7 4 5 10 6 7 16 8 9 17 18 19 20 21 22 11 12 13 23 14 24 15 25 15 26 27 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 1.8743 2.9959 0.4331 -0.3634 1.8246 2.4726 2.4455 3.917 2.342 -1.6842 -2.3336 -2.3339 -3.6446 -3.645 -4.3003 1.913 4.2233 4.5514 4.0345 2.8432 2.828 1.2905 -1.8303 -1.8309 -4.1548 -4.1557 -5.3211 -2.1658 1.2108 -0.0172 0.0516 0.0163 -1.2928 1.2442 -1.4778 2.5326 0.0173 -1.2045 1.2052 -1.2391 1.1706 -0.0515 0.0899 -2.5072 -0.7979 -1.2922 2.4203 3.3383 2.7899 -2.1346 2.1617 -2.1907 2.0953 -0.0784 -0.6193 -1.3127 -0.0326 0.9271 0.4175 0.0091 -0.2122 0.4011 0.564 0.4494 0.301 0.1274 -0.174 -0.3476 -0.4983 1.5097 0.1936 -0.1715 1.4717 1.5285 0.0067 0.7118 0.5517 0.2422 -0.2912 -0.6001 -0.868 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001668900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 28.7125 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18408881845699965185 116883 192 18123190100131258156 11715629 250 18338228388024347749 12162725 195 18410012113456380225 12932764 1 18271535294001163289 13296908 3 17894918446763143843 14250199 8 18408044004864897273 14415576 193 18335422408506372916 15375462 6 18411419539900744181 15442244 35 18267022760683782472 17802600 8 18334569114410719805 18186145 218 17676199165686204147 200 152 18060412500248435563 20279233 1 15195279811790601981 20281475 54 18130505331785614643 20559304 39 18343863307928302536 20645477 56 18260544537679931933 20645477 70 18411418406003374463 20671657 53 18199474276990533262 21501502 16 18410297994964229953 22096605 113 18339641256033799289 221490 88 18337678606372129850 2255824 54 17967534567012200098 23402539 116 18199174114980370029 23402655 69 18335985289640194645 23557571 272 16486694645548917848 23559900 14 18341039770304648145 3060560 45 18272094932898809700 3082319 5 18411139147282048757 5104073 3 18409167727534389241 58051976 100 18410855443428691559 58051976 378 18271242836613715759 7364860 26 18341609339214226600 7615 1 17917442998682610281 81228 2 17616548254935079978 93112 12 18409448064033600591 9709674 26 18411703188210657831 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 286.99 8.06 2.17 0.85 3.19 0.38 0.07 -0.74 1.02 -1.82 0.02 -0.27 0.11 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 587.358 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 165.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 49 46 42 25 23 56 43 17 53 44 7 38 34 18 29 11 14 39 8 30 41 21 50 33 16 37 3 45 27 12 52 55 9 47 19 40 57 13 22 4 32 48 24 36 51 28 26 6 10 2 31 35 5 54 15 20 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 20 1 -0.57 10 0.18 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 2 -0.57 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.25 4 -0.18 5 0.37 6 0.45 7 0.45 8 0.06 9 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 4 1 1 acceptor 1 2 acceptor 1 5 anion 6 10 11 12 13 14 15 rings 15 0 0 0 0 0 0 0 1 5