70481841 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 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 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 12 12 13 13 14 14 14 16 16 17 18 18 19 19 20 20 21 21 22 23 24 24 24 10 35 11 15 7 11 14 15 18 32 21 24 38 8 12 10 13 10 11 15 16 25 17 26 27 28 29 17 30 31 19 20 22 33 23 34 22 23 36 37 39 40 41 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 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 33 34 35 36 37 38 39 40 41 0.9177 1.379 -0.669 3.2552 -1.1902 -6.8052 3.8352 3.0287 1.0643 1.602 1.9084 5.1964 3.603 4.1011 -0.3628 5.7494 4.9526 -2.6062 -3.3144 -3.2926 -5.3952 -4.7088 -4.6871 -7.5612 5.8606 3.0281 3.5357 4.5033 4.9103 6.8018 5.3788 -0.7564 -2.853 -2.7525 1.1252 -5.2499 -5.1925 -7.2621 -7.226 -8.6171 -7.5026 1.8168 -2.7797 -1.591 -1.4232 0.011 0.1257 -0.1286 0.9308 -0.5286 0.695 -1.6743 0.1127 2.2061 -2.5211 -0.7716 1.382 2.4293 0.0402 -0.784 0.8933 0.0975 -0.7555 0.9218 1.2953 -0.6746 3.0563 -3.4531 -2.2783 -2.6882 1.5486 3.4185 0.6391 -1.4692 1.5394 2.5478 -1.4022 1.5907 -0.5841 2.1637 1.129 1.5268 0.9039 -0.2879 1.4762 -0.4141 -0.1695 -0.1286 -0.2435 0.2005 0.3252 0.4831 -0.1512 -0.5098 0.3673 -0.8797 0.6182 -0.3393 0.0992 -0.1595 0.7151 -1.0237 -0.1392 0.7253 -1.0136 -0.4544 -0.8548 0.7248 -0.9689 -1.8683 -0.1619 -0.5489 0.2373 -0.8432 1.4123 -1.7111 0.2979 1.4115 -1.7043 0.435 0.1223 -0.2175 -1.5225 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 043377B100000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 94.2581 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.696 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17980201882085003934 10595046 47 18272367564827897271 10693767 8 17774450378521478054 10835480 77 18409166606685223509 11595378 159 16081354242045277516 11719270 70 18341607106185017754 12236239 1 16988851565824990466 12403259 415 18259992569213951523 12730499 353 18408889541996529674 12788726 201 16916796145462404051 12838862 33 18272079544611684736 12916748 109 17603303739166149413 13402501 40 18260546748939444349 13533116 47 18131069307703242315 14528608 73 18343018921420663727 14681490 219 18343299249942579249 14933364 13 18410856547651965901 15081414 286 18409737269867678228 15183329 4 17132117927420793097 15475509 35 13038634981880081820 15961568 22 17603871143322924236 17844677 252 18341337678290567205 17980427 23 17314231244455493951 18222031 100 14405185071043837467 18335252 98 18410858807037047627 20157964 124 18413109454707247014 20612939 158 18343587317276721130 20645477 70 18271810086188486310 21033648 29 18263636432564140680 221357 26 18341892957179456517 22289505 5 18413106147967661380 23424782 7 18335706091930041699 23557571 272 17603585205505440141 23559900 14 18409726288252961249 255183 451 17700144205837489886 2916195 48 18186517734879198405 29717793 49 17489594432654264804 335352 9 18413394246543279814 34797466 226 18272092673751306167 3545911 37 18335421279193659533 4072396 5 18411971474059474146 4073 2 18187088394568221211 42630746 31 18343302565857155078 4340502 62 17385437731126751730 46194498 28 18270963427643057495 495365 180 18129935793452445464 5104073 3 17749669576690245041 59755656 215 18408324384366445772 6025842 7 18272089375090218486 70251023 43 17915188905963446278 8272917 22 18272092690952352142 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 461.36 16.26 2.37 0.94 20.67 0.52 0.04 -6.93 -3.27 -3.53 -0.1 0.33 0.09 1.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1006.046 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 250.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 1 6 7 5 4 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.53 10 0.05 11 0.62 12 -0.15 13 -0.15 14 0.3 15 0.62 16 -0.15 17 -0.15 18 0.12 19 -0.15 2 -0.57 20 -0.15 21 0.1 22 -0.15 23 -0.15 24 0.37 25 0.15 26 0.15 3 -0.57 30 0.15 31 0.15 32 0.37 33 0.15 34 0.15 35 0.45 36 0.15 37 0.15 38 0.4 4 -0.48 5 -0.55 6 -0.87 7 0.12 8 0.03 9 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 cation 1 6 donor 6 18 19 20 21 22 23 rings 6 4 7 8 9 10 11 rings 6 7 8 12 13 16 17 rings 24 0 0 0 0 0 0 0 1 7