69810135 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 8 9 9 11 11 12 12 13 14 15 16 16 16 14 8 24 10 13 7 10 17 7 8 11 12 9 10 13 14 18 15 19 16 15 20 21 22 23 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 1 2 1 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 4.3456 -0.5611 -2.4358 -3.3383 -0.1654 0.8249 0.9729 -0.5349 -1.6204 -1.4534 1.9836 2.2387 -2.9843 3.2507 3.3779 -3.9007 -0.0294 1.925 2.3462 4.3634 -4.6683 -3.3489 -4.368 -1.487 1.3022 2.2834 -2.1276 1.4322 -1.8739 0.3316 -1.0583 0.9055 0.1047 -1.3876 1.1218 -1.6534 0.6667 0.5318 -0.8541 0.2752 -2.8803 2.2067 -2.7342 -1.3099 -0.4056 -0.2143 1.1751 2.5781 -0.0981 -0.0622 0.131 0.926 0.0875 -0.0094 0.0401 -0.0109 0.0349 0.0885 -0.0563 0.0435 0.0334 -0.0529 -0.0029 -1.092 0.123 -0.0961 0.0822 -0.0004 -0.7157 -1.8995 -1.5015 -0.0617 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042937D700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 42.2715 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.472 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18411135857316189424 10967382 1 18410293566773631562 11132069 177 18409161125958768304 11471102 20 18409443661681527396 11543360 7 16271918354797705548 12382932 28 18411140237982209074 12491281 212 18411991247107755443 13140716 1 18408888412462446050 13221675 6 18409449150560171154 13380535 21 18410583880925140066 13380535 76 18411134723276239094 13583140 156 16732698350634680401 13897977 150 18411135848488702572 14144814 61 18410576154141668745 14325111 11 18410576197307534928 14790565 3 15450605507717608531 14897335 6 18410289216040481950 15196674 1 18410293609691831407 15219456 202 18411987970285403382 15442244 35 18194681467203210066 15536298 74 18342739598613042790 15775835 57 18410862053203700032 16945 1 18265051336372083714 18186145 218 18338801108790562076 193761 8 17905890636283905445 200 152 17632291268226656790 20510252 161 18271250533216313418 20528008 55 18411131429004375724 20645477 70 18338229358539224879 21267235 1 18410864251953090670 21501502 16 18410853270006415050 2334 1 18337673143004761659 23402539 116 18270388395835803796 23402655 69 18342447111408828837 23463225 33 18407760326532923558 23557571 272 18200045061085680526 23559900 14 18342461452800313660 2748010 2 18338521940222163494 3312278 4 18410858801760411266 335352 9 18194120716046093822 34934 24 18336256907830237704 5104073 3 18409166636639147770 528886 8 18410849966896703874 53812653 166 18341891922223895392 57005193 9 18336253592073274222 6333449 129 18411699923797525387 69090 78 18411413990818886855 7364860 26 18269273474546202246 8809292 202 18334019371703565754 9709674 26 18343024350354687310 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 299.41 6.53 2.07 0.71 0.61 0.33 0.04 -1.43 0.58 -0.09 -0.14 -0.44 -0.07 -0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 654.331 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 162.8 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 21 1 -0.19 10 0.62 11 -0.15 12 -0.15 13 0.49 14 0.19 15 -0.15 16 0.06 17 0.37 18 0.15 19 0.15 2 -0.53 20 0.15 24 0.45 3 -0.57 4 -0.57 5 -0.55 6 0.03 7 0.12 8 0.05 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 6 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 6 5 6 7 8 9 10 rings 6 6 7 11 12 14 15 rings 16 0 0 0 0 0 0 0 1 29