51158111 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 33 34 35 36 37 38 39 40 41 42 8 8 7 7 7 6 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 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 12 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 22 22 23 13 20 23 6 13 32 8 11 33 8 12 7 8 24 9 10 25 26 27 28 29 30 31 12 14 15 18 16 34 17 35 17 36 37 19 38 20 39 21 22 40 23 41 42 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 6 3 7 8 24 3 1 18 13 38 19 39 20 2 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 33 34 35 36 37 38 39 40 41 42 1.7626 4.9944 0.3757 -3.106 -2.1438 -0.8579 -1.0045 -2.0236 -2.2425 -1.1065 -3.9831 -3.3599 1.5834 -5.2301 -4.0045 -5.8574 -5.2574 2.6861 3.9313 5.0931 6.3852 7.1282 6.237 -0.7988 -0.1176 -3.177 -2.2522 -2.2346 -2.0112 -1.1369 -0.2399 0.3431 -3.2393 -5.6938 -3.5466 -6.8306 -5.7696 2.455 4.1389 6.7542 8.1812 6.3247 -2.0154 1.5161 -0.7225 -0.5944 0.551 -1.4383 -2.6695 -0.4705 -3.5014 -2.257 0.4146 1.1154 -1.0788 0.7636 2.2337 1.879 2.6025 -0.1736 -0.3706 0.4651 0.3297 1.3637 2.0576 -1.8094 -3.3058 -2.9757 -4.4351 -3.7671 -1.6763 -3.1462 -1.6644 0.0562 -1.3026 0.2005 2.8023 2.1882 3.4651 0.6385 -1.1898 -0.4176 1.5769 2.914 -1.3013 0.6519 0.0423 -0.9604 0.6835 -0.2126 0.723 -0.1345 0.3582 2.1973 -0.6551 0.3737 -0.5297 -1.1748 0.929 -0.6103 0.423 -0.0975 -0.5551 -0.204 -0.6559 -0.0379 0.7474 -1.2453 0.607 0.5778 0.9315 -0.7041 2.4036 2.8371 2.507 0.695 -1.6701 -1.9768 1.732 -0.9835 0.8415 0.5839 -1.2393 -1.3446 -0.1509 1.3998 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030C9C5F00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 33.2885 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.777 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10291535 26 18343025522753768891 10411042 1 17761213611295840539 10692045 39 17896592895735682642 10906281 52 18339657671625742396 11524674 6 14490470893628354313 11823591 26 18114454583517391491 12633257 1 17531247300943695692 13402501 40 18343581850300876688 13540713 4 18267607778464851814 13673619 4 14332828445031113541 13690498 29 16557888174113881735 14123256 34 9727628427614396980 14251764 38 18194404613759269164 14528608 73 17989483013772920476 14950920 106 14707222031727445093 15183329 4 18130790032330237384 16110190 28 11963400643411685976 17780758 139 12540692613551935925 17844677 252 18193283116657543936 18608769 82 18341896342246493795 20281389 69 18261108552474077908 21033648 29 17168706311127402245 21298829 104 18340489959073916989 21401589 2 18409457972660329147 21424621 283 18337956684208998937 21585483 132 13253698365610909396 22950370 63 8286197266955283054 23559900 14 17916854828734539473 270888 7 18339360764736656405 2748736 6 18411694392312788548 2767999 5 18335136479796522804 2838139 119 18273210876829022596 2916195 48 18410013217299976541 351380 3 9943802283491045356 4073 2 18261958548567565002 4144715 1 18117006679324022546 4258327 124 17677908987518555117 441001 317 18340768229982964182 474 4 18334862663020346165 5104073 3 18040994047160955274 53917941 68 18334287674258263703 543368 44 18343300328422209349 59682541 35 18334870424580197041 5969126 39 18126279985751883719 59755656 520 18261106361587180230 6327066 14 18408318865592030949 636775 72 18342452686535718816 7288768 16 18259707774581098635 9981440 41 18410860979299060586 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 446.65 17.05 3.24 1.2 22.99 1.75 -0.31 -17.03 1.48 -3.08 -1.1 -0.56 0.39 0.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 958.933 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 245.5 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 30 38 31 19 36 27 48 50 18 25 8 35 23 44 43 37 49 42 26 7 40 33 2 47 17 39 21 29 24 20 28 34 9 22 32 15 4 13 12 16 41 52 14 11 45 3 6 46 51 5 10 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.57 11 -0.15 12 0.23 13 0.62 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 -0.11 2 -0.28 20 0.09 21 -0.15 22 -0.15 23 -0.01 3 -0.73 32 0.37 33 0.27 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.03 40 0.15 41 0.15 42 0.15 5 -0.57 6 0.48 8 0.01 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 3 4 5 8 cation 3 7 9 10 hydrophobe 5 2 20 21 22 23 rings 5 4 5 8 11 12 rings 6 11 12 14 15 16 17 rings 23 1 0 1 1 1 0 0 1 2