54685656 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 7 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 1 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 11 11 12 12 13 13 13 15 15 16 17 17 17 18 18 18 9 29 10 14 6 10 13 14 17 26 7 11 9 12 9 10 14 15 19 16 20 21 22 23 16 24 25 18 27 28 30 31 32 1 1 2 2 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 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 30 31 32 -0.7093 -0.7437 -2.845 1.3027 -2.9006 2.0298 1.3284 -0.8188 -0.1407 -0.088 3.4333 2.0477 2.0405 -2.2923 4.1304 3.4377 -4.3356 -4.8764 4.02 1.5393 2.5894 2.7257 1.3679 5.2133 3.9751 -2.3323 -4.7956 -4.5587 -1.6716 -4.4172 -4.6714 -5.9594 -2.076 2.6828 0.9517 1.5954 -0.3492 0.3657 -0.8423 0.3356 -0.8264 1.6386 0.334 -2.0529 2.8499 0.3551 -0.8739 -2.068 -0.4771 -1.5431 1.242 -3.0088 2.8471 2.9666 3.7123 -0.8782 -3.0112 -0.7974 0.4901 -0.7298 -1.9762 -2.5149 -1.2992 -1.6421 0.3257 -0.0102 1.1708 -0.0889 -0.7635 -0.0603 0.0763 0.1546 0.1879 0.012 -0.1653 0.1048 -0.2285 0.2548 -0.1353 -0.0001 -0.8825 0.0477 -0.2726 0.2093 -1.1754 0.6169 -0.2348 -0.2177 0.0239 -1.4768 -0.6537 -1.9236 0.4133 -0.1625 1.0952 -0.0736 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03426FD800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 47.4248 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 10062212 137 18202562865546066943 10967382 1 18338237175722295832 11132069 177 18198619934991263122 11471102 20 18408320012353352606 11680986 33 18192153913113943843 11806522 49 18410854364932723798 12032990 46 18410293601286610575 12236239 1 17989490732219190619 12553582 1 18337963294121112034 13140716 1 18265335204083305144 13862211 1 18408884006453818898 14251717 144 18410008857771060094 14576447 43 18342450491215956703 15196674 1 18411136900755690092 15477762 27 18411417319360532014 15536298 74 18272367607070870392 15848700 24 18411695457437641638 16945 1 18408610262122504104 17357779 13 18188195533894150989 18186145 218 17821999913909483887 193761 8 18049728717628651794 200 152 18272366486511712959 20645477 70 18262513814133065823 21029758 11 18411978036084089504 21267235 1 18412271622831859566 21501502 16 18193561056480479176 21634736 98 18341609360304097222 221357 26 18336248091022022069 221490 88 18191308371777508659 2334 1 17905051700628004368 23402539 116 18339636716580395486 23559900 14 18339635741316565440 2748010 2 18048608311021858512 2871803 45 18335978683959355351 5104073 3 18342173315422232746 602551 16 15410604947785764335 7364860 26 18341329006762236976 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 342.86 7.64 2.72 0.74 5.87 1.17 -0.01 -3.88 0.94 -1.4 -0.03 0.42 0.02 -0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 732.677 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 189.9 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 5 3 2 4 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 23 1 -0.53 10 0.62 11 -0.15 12 -0.15 13 0.3 14 0.62 15 -0.15 16 -0.15 17 0.3 19 0.15 2 -0.57 20 0.15 24 0.15 25 0.15 26 0.37 29 0.45 3 -0.57 4 -0.48 5 -0.73 6 0.12 7 0.03 8 0.03 9 0.05 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 6 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 donor 6 4 6 7 8 9 10 rings 6 6 7 11 12 15 16 rings 18 0 0 0 0 0 0 0 1 7