54718783 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 17 8 8 8 8 7 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 1 1 1 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 13 13 14 14 14 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 11 12 16 37 15 8 11 12 12 15 34 9 25 26 10 27 28 14 29 30 13 15 16 31 32 33 17 18 35 19 36 20 21 22 38 23 39 24 40 24 41 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 13 11 15 16 4 17 1 1 17 16 35 18 36 19 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 -8.1273 2.5175 4.1429 0.074 -0.3823 3.3721 1.8955 4.726 5.4265 6.8563 2.3412 3.2126 0.9804 7.5495 0.7365 -0.0739 -1.4351 -2.5312 -3.9092 -4.1362 -4.9867 -5.4404 -6.291 -6.5179 4.7003 5.3053 4.8471 5.4453 6.8417 7.4337 7.0118 8.5682 7.6096 1.7723 -1.7245 -2.4375 0.9935 -3.3368 -4.8283 -5.6033 -7.121 0.8595 -1.8276 2.546 -2.2343 1.9 0.3415 2.1705 -0.1763 -0.4238 -0.9409 -0.6146 1.7354 -0.0387 -1.121 1.4143 -0.867 -0.3891 -1.1659 -0.6669 0.601 -1.4625 1.0733 -0.9904 0.2775 -1.1039 0.5479 -1.1446 0.5063 -1.8984 -0.2369 -1.8405 -1.4931 -0.1715 3.1743 0.6336 -2.2485 -2.482 1.2473 -2.4526 2.0603 -1.6212 0.5218 -0.587 -0.3522 -0.4227 -0.0361 -0.5059 -0.2035 -0.6767 0.6552 0.4803 -0.4837 -0.3567 -0.3168 1.8218 -0.172 -0.295 -0.1354 -0.1056 0.049 0.5844 -0.3405 0.7305 -0.1944 0.3411 -1.2603 -1.2623 1.2458 1.2371 -0.0529 -0.1301 2.4475 1.6748 2.3633 -0.1007 -0.1954 -0.1522 -0.5867 0.9344 -0.761 1.156 -0.5023 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342F13F00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 69.7601 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18051419461749621238 10595046 47 18272092734213241831 11089746 13 17346594188255774873 11315181 36 12463566293191983111 11719270 70 18273216391588363702 12236239 1 18060423542904636015 12838862 33 18271794684957800729 13140716 1 18267861869241006318 13167372 99 18412830183370713937 13533116 47 17676482818433211858 13862211 1 18409165523968479558 14123256 10 9583515416970434795 14251764 18 18410574015590872612 14347424 109 18411974789711319464 15183329 4 18343030990521650813 15196674 1 18341055207034359685 15419008 145 18262794060465021200 15537594 2 11025797630163671593 1577012 14 18341334499867075269 16728300 4 17607502676074979362 20028762 73 18272371966769099102 20281389 69 18260550034969097613 21150785 3 11887947757266491771 21267235 1 18335984182551345534 21344244 181 13262676994573755192 21792934 111 18411972555547837400 22224240 67 17060331920854243702 23522609 53 18043559207229764236 23559900 14 18200870803504388401 3004659 81 18410865377867330516 335352 9 18411141350853635654 350125 39 18411420614043910508 3545911 37 18341900693201013911 4072396 5 18342457045789535998 4073 2 18115034129362049715 4340502 62 14836409138170076500 5104073 3 18339647866009333498 5207 217 10663814191843185158 59755656 520 17675925426415664131 67856867 119 18272368724147469825 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 462.34 20.63 2.05 0.91 6.96 0.71 -0.27 -2.07 -7.5 -1.18 0.23 -1.08 -0.15 -1.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 966.985 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 260.2 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2011.09.13 1 3 5 4 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 -0.18 11 0.62 12 0.69 13 0.03 15 0.62 16 0.08 17 -0.15 18 -0.18 19 0.03 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.18 3 -0.57 34 0.37 35 0.15 36 0.15 37 0.45 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 5 -0.57 6 -0.42 7 -0.49 8 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 7 donor 6 19 20 21 22 23 24 rings 6 6 7 11 12 13 15 rings 24 0 0 0 2 2 0 0 1 11