69200760 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 43 44 45 46 47 48 49 50 51 52 8 8 8 7 7 7 7 6 6 6 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 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 10 10 10 11 11 11 12 12 13 14 14 15 15 15 17 17 18 18 19 19 20 21 21 22 22 24 24 25 26 26 26 27 27 27 28 28 28 13 23 27 20 9 12 13 8 10 30 9 16 16 25 9 11 29 15 31 32 33 34 35 17 18 14 16 19 20 36 37 21 38 22 39 24 40 26 23 41 23 42 25 43 44 45 46 47 28 48 49 50 51 52 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 5 9 11 29 3 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 43 44 45 46 47 48 49 50 51 52 0.9982 -4.984 -0.9706 0.5309 0.547 2.351 4.5525 0.1788 1.0783 -0.0465 0.373 -0.8874 1.3641 2.8105 0.3649 3.2427 -1.6471 -1.5044 3.7568 -0.2501 -3.0236 -2.881 -3.6405 5.1058 5.4488 0.0726 -5.7846 -7.1563 -0.8833 0.2286 0.2782 -1.1411 1.3936 0.1773 -0.3089 1.4547 0.0437 -1.1793 -0.9289 3.4635 -3.5729 -3.3566 5.8652 6.4881 -0.2912 1.1529 -0.4169 -5.3577 -5.8755 -7.8019 -7.0806 -7.6314 2.2928 1.5538 -3.9858 0.9064 -2.0795 0.0569 0.5903 -0.692 0.1449 -2.5917 -0.2979 1.0731 1.585 1.4624 -4.0434 0.7293 1.6205 0.6871 2.0862 -4.6332 1.7822 0.8488 1.3964 1.9562 1.2057 -6.078 1.4729 0.9504 -0.5813 -2.6514 -2.0032 -2.5295 -0.4908 0.7698 -0.8554 -4.1175 -4.6604 1.9529 0.2479 2.6739 2.2419 0.5436 2.4293 1.0738 -6.7009 -6.1963 -6.3921 0.7812 2.4709 0.8854 -0.042 1.6048 -1.8236 -0.5993 -1.7384 0.0257 1.729 1.3038 0.778 1.9488 1.0623 0.4996 3.3984 -0.1347 -0.8886 -0.6303 0.2774 0.4635 0.8992 -1.3247 -1.4427 -0.9803 0.7431 -1.4808 -0.4469 -1.1376 -0.0265 -1.2614 0.579 0.2081 1.7349 2.5114 -0.3665 0.5475 3.7495 3.5459 4.0505 0.1851 1.1248 1.822 -2.1355 -2.3075 1.5593 -2.4088 -1.7495 0.2558 -0.4407 -1.3753 -2.1874 1.316 1.0216 1.0884 -0.2488 -0.5303 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041FEB7800000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.1251 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.707 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10930396 42 15676593625031941872 11115154 58 17256239870513727327 11421498 54 18271526382287565705 11456790 92 10663823018855677367 11488393 25 18192445073390133179 12236239 1 18410011014040561957 12788726 201 17976253857302906110 13140716 1 17458910474335326880 13540713 5 17752200858879909884 1361 2 18196658389574577958 14251757 5 18050561047551583823 14863182 85 18269545070691554315 15131766 46 13553191206847328166 15664445 248 17540243251610672139 17980427 26 17338205898051667898 1813 80 17402894419253100571 18681886 176 18335135448904430857 20602899 9 18272663346003197602 20771845 140 18341883066101493155 21197605 99 17532107144922530073 21344244 181 18271259243779566774 21344244 246 18196381308054180838 21365058 27 18341621425289237719 21716022 299 17343230627409810578 22620623 9 18124321764221653142 23419403 2 17612358140348941690 23559900 14 17762613998366940101 27425 322 17844785148848466529 335352 9 17530688706578151020 38695281 34 18335695014248971461 4017518 198 18340779165645518382 59554788 248 18044406960880122729 6438718 38 18042982054182568912 6669772 16 18040999506164497954 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 538.69 10.23 5.6 2.08 9.63 15.52 1.25 -12.19 -1.32 -0.22 -3.48 -0.51 0.52 -1.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1145.806 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 298.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 15 16 1 18 9 17 14 12 20 19 4 8 6 5 3 11 10 13 7 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.57 10 0.27 12 0.12 13 0.54 14 0.09 15 0.06 16 0.49 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.45 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.16 26 0.06 27 0.28 3 -0.57 30 0.36 38 0.15 39 0.15 4 -0.24 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.9 6 -0.63 7 -0.62 8 0.33 9 0.45 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 1 7 acceptor 6 12 17 18 21 22 23 rings 6 4 6 9 13 14 16 rings 6 7 14 16 19 24 25 rings 28 1 0 1 0 0 0 0 1 24