71721500 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 17 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 5 5 6 6 7 7 8 8 8 9 10 11 11 11 13 13 13 14 14 14 16 16 16 15 12 16 4 10 13 7 9 15 12 15 8 9 11 17 18 10 12 14 19 20 21 22 23 24 25 26 27 28 29 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 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 25 26 27 28 29 -1.5786 -2.7962 0.1929 1.511 0.189 -2.121 1.6781 3.0185 0.4757 -0.4803 3.9246 -1.8004 -0.358 3.3701 -1.1208 -4.1048 3.5076 2.9401 4.0686 4.9121 -1.1159 0.4366 -0.7983 3.1732 2.4436 4.094 -4.78 -4.454 -4.1367 -3.5501 1.2034 1.8287 1.7001 -1.6518 -1.02 0.3796 -0.1631 -0.3301 0.6432 -0.1904 0.2933 3.1491 -1.0739 -1.8997 0.6816 0.4407 -1.1777 0.8257 -0.5649 3.3256 3.8949 3.193 -2.0869 -0.6684 -1.146 1.5228 0.1539 0.0251 0.2219 -0.3447 0.1448 0.3904 0.3988 -0.0616 0.5171 0.7945 0.3536 0.111 -0.4534 -0.1002 -0.0535 -1.5596 0.1821 -0.5413 1.5694 1.2044 -0.8399 -0.1592 0.7136 0.0334 -1.0526 -1.1943 -1.9771 -2.3778 -0.7236 0.3525 -1.4172 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0446621C00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 25.701 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.484 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10693767 8 17986088740037751575 10967382 1 18337664235432227643 11206711 2 18265893545194322540 11680986 33 18125151882083121713 116883 192 18124873723032504455 12423570 1 17696186289745578930 13140716 1 18338226184658366840 14115302 16 18261399940208492444 14648413 74 18123183764790778456 14790565 3 18266473026482673377 14911166 2 18410853239640755876 14993402 34 18408880716023261597 15375358 24 18273208716744997354 15375462 175 18265325110593687368 16752209 62 18192988223506876376 16945 1 18410008797699559808 17990270 104 18051412069819955154 193761 8 17976533137498249777 19591789 44 17980207383082651763 20510252 161 18199742549243467040 20588541 1 18341892965679272082 20645476 183 17749117677123387498 20871999 31 18335990877640625158 21501502 16 18048032162174987737 22713019 99 18131351864837742486 22802520 49 18271529792227139298 2334 1 18193552504720739992 23402539 116 18270384023574842748 23419403 2 15468392821908984785 23557571 272 18340213011318653476 23558518 356 17827913254567657625 23559900 14 18413108356292611734 2748010 2 18267296715235898904 3060560 45 18265877117297304263 3071541 37 18117272545878071303 3084891 72 18338791204654298459 3250762 1 18050564350576132001 43471831 8 18120650228186556675 53812653 8 18190741934072986816 7364860 26 17692818502846493328 74978 22 18336824311443153481 81228 2 18342464686262283088 9709674 26 18198335358768830190 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 305.35 5.59 3.17 0.89 1.38 0.88 0.21 0.36 1.7 -1.97 -0.18 0.65 0.18 0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 634.973 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 177.4 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 2 4 8 5 1 3 6 7 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 14 1 -0.18 10 -0.15 12 0.39 13 0.26 15 0.8 16 0.28 2 -0.36 3 0.31 4 -0.71 5 -0.57 6 -0.62 7 0.11 8 0.18 9 0.26 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 1 14 hydrophobe 1 4 acceptor 3 5 6 15 cation 5 3 4 7 9 10 rings 6 5 6 9 10 12 15 rings 16 0 0 0 0 0 0 0 1 1