69904947 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 8 8 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 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 16 15 40 15 4 5 6 17 10 11 12 7 18 19 8 20 21 9 22 23 9 24 25 13 26 27 28 29 30 31 32 33 34 14 15 16 35 36 37 38 39 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 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 30 31 32 33 34 35 36 37 38 39 40 2.7444 3.6534 -1.936 -3.2481 -1.2183 -1.0281 0.125 0.3163 0.9777 -4.1553 -3.9667 -2.9617 2.2266 2.8838 2.9535 2.6336 -2.1526 -1.8197 -1.0141 -0.809 -1.4937 -0.0504 0.5756 0.9114 0.1473 -4.2626 -3.7906 -5.1612 -4.0567 -3.464 -4.9824 -2.4987 -2.3651 -3.9118 3.9671 2.6113 1.5678 2.9946 3.1601 3.218 -1.2205 -1.6624 -0.1079 -0.0823 1.2488 -1.2439 1.2375 -1.2634 0.0877 1.0342 -1.4341 0.1793 0.257 1.6115 -0.9668 2.3254 -0.2955 2.0486 1.5307 -1.155 -2.2219 1.1226 2.2232 -2.0853 -1.5122 0.9669 2.0352 0.9605 -1.7266 -2.2412 -1.3794 1.1493 -0.601 0.1956 1.4667 2.2489 2.5234 1.732 3.2852 -2.0261 -1.4972 0.5355 0.5339 -0.2475 0.4346 0.033 1.1668 0.7633 0.7002 0.2967 -0.1009 -1.7358 0.2429 0.1904 -0.1846 -1.1312 1.5957 0.8783 -0.6028 -1.0354 0.191 2.2443 1.0367 0.3563 1.8194 1.3851 0.0458 -0.1342 0.9512 -0.643 -0.511 -1.9325 -2.2144 -2.2871 0.2985 1.0372 -1.2843 -1.9779 -1.1456 -1.7956 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042AAA3300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 42.5343 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18130498652831926831 10498660 4 17677034820462150693 10922523 26 18060136488222101773 11543360 7 16950573202554981899 116883 192 17986400992332989660 11715629 250 17313655027606362749 12616999 72 18268995456527145252 12670546 177 18263639739762441303 12932764 1 17313095337580396937 13296908 3 18410571807982944347 13533116 47 9223235135484937701 13705890 14 18342734143598330130 14250199 8 18410582785713799828 14350558 41 17346320349862837310 15163728 17 17098929310575402508 15536298 74 18413670222880585584 16945 1 18262236616590490851 18186145 218 18260544515613926921 18522851 12 17131555049932865103 18619055 16 18341049700379754152 19422 9 18343022203107993681 19786989 88 18042680779216953564 200 152 17989207049238938752 20281475 54 18272931661147261595 20645476 183 18268154325689379582 20645477 70 18343584036006304463 20671657 53 18335701577343978322 2255824 54 18334580140003244874 23114952 82 18333739017744649868 23402539 116 18270954644735636298 23402655 69 18343303651872126593 23503958 25 16877939408784664925 23526113 38 18263361541687398787 23532345 88 18409161143112166494 23557571 272 16517104023211090265 23559900 14 18341609305208020162 2748010 2 16899613312339551819 3082319 5 18131356322997932120 3286 77 17967526848771274886 5281201 14 18260265252608885421 58051976 378 18192992844648859813 633830 44 18334575737645792659 7364860 26 18272652385457856016 74978 22 18261115179408025698 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 317.53 7.31 1.99 1.21 2.67 0.31 0.41 -0.34 1.45 -1.41 0.17 0 0.16 -0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 635.092 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 187.7 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 8 21 10 9 13 14 6 18 22 19 23 7 3 5 11 12 17 20 15 4 2 16 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 9 1 -0.65 13 -0.12 14 0.14 15 0.71 2 -0.57 40 0.5 7 0.14 8 0.14 9 -0.28 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 6 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 3 1 2 15 anion 4 4 10 11 12 hydrophobe 6 3 5 6 7 8 9 rings 16 0 0 0 0 0 0 0 1 1