54679649 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 28 29 30 31 32 8 8 8 7 6 6 6 6 6 6 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 4 4 4 5 5 6 6 7 7 8 9 9 10 11 12 13 13 14 14 15 15 16 16 17 18 18 19 20 21 21 21 11 29 10 20 5 7 10 6 9 8 13 8 15 16 11 14 12 12 20 17 22 17 23 18 24 19 25 26 19 27 28 21 30 31 32 1 1 2 2 1 1 1 2 1 1 1 1 2 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 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 28 29 30 31 32 -3.2877 -0.8159 -4.238 0.2937 0.2434 1.529 1.6207 2.4091 -0.9115 -0.8794 -2.1688 -2.1651 1.6868 -0.7398 2.2036 3.8151 0.5422 3.5982 4.3948 -3.434 -3.6961 2.6741 -1.5996 1.6023 4.4502 0.6566 4.0649 5.4769 -4.0772 -3.5983 -2.9948 -4.7072 1.6648 -2.5096 -1.0818 -0.5291 0.8431 1.3514 -0.9343 0.2276 1.6196 -1.291 0.8611 -0.4955 2.7509 3.0067 -2.213 0.0998 3.5627 -2.3098 -1.1712 -1.2488 -2.2035 3.203 3.6718 -3.1153 0.9812 4.6435 -3.2913 -1.2684 1.0985 -3.2302 -2.0428 -2.0365 -0.0141 0.0741 0.9609 0.0241 -0.0082 -0.025 0.0293 -0.0012 -0.023 0.0454 -0.0008 0.0299 -0.0593 -0.0569 0.0575 -0.0032 -0.0748 0.0546 0.0249 0.0483 -1.0825 -0.0738 -0.07 0.081 -0.0264 -0.1012 0.0761 0.0233 0.0005 -0.7211 -1.9062 -1.4642 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342586100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 60.4053 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.833 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 17907550569206279986 10411042 1 18410292497306331954 10616163 171 18195247715707429862 10967382 1 18266178520748317992 1100329 8 18339083687906820273 11578080 2 17559652066961061313 12553582 1 18410856581368229982 13009979 54 17916883420558298835 13140716 1 18338517409063081201 13583140 156 14261058827601050014 138480 1 14807693849585170444 14787075 74 18187931715955099010 14790565 3 17688600780432648292 15042514 8 18121220870373638034 15196674 1 18410012113255926642 15442244 35 18412266172465126201 16087824 20 18194121807717626533 16945 1 18193839473045031053 17357779 13 18262501663559829303 19591789 44 18410013230142868786 20510252 161 17982445993463487704 20645477 70 18046894146729964047 20739085 24 18191331410108568241 21029758 11 18410568500520425215 21029758 27 18335430079170062463 21267235 1 18410303497076169218 221490 88 18263367047946351851 22182313 1 18263060249958950397 2255824 54 18122909990832652844 23184049 29 18338235942987534710 2334 1 18410293596833134369 23366157 5 18042122231758302988 23402539 116 18341604893791394806 23559900 14 18267857457497041312 2748010 2 18338787940510749997 3091708 16 9210390653059198752 335352 9 18266459798146126861 34934 24 18265044747833989080 350125 39 18409736175104399537 352729 6 17834954170539047932 5104073 3 18338796719866879162 54173680 148 18122063100791622960 7364860 26 18195245739895704208 84936 182 17553768751865417665 9709674 26 18336827623069141267 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 409.58 6.8 3.79 0.69 0.39 2.3 0.03 -4.94 -0.08 -0.12 0.25 0.33 -0.15 -0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 939.067 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 212.3 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 -0.53 10 0.56 11 0.05 12 0.03 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.49 21 0.06 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.57 4 0.29 5 -0.15 7 -0.15 9 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 donor 1 2 acceptor 1 3 acceptor 5 4 5 6 7 8 rings 6 4 5 9 10 11 12 rings 6 5 6 9 13 14 17 rings 6 7 8 15 16 18 19 rings 21 0 0 0 0 0 0 0 1 7