60193743 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 53 54 55 56 57 58 59 60 61 62 63 16 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 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 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 16 16 16 16 17 17 18 18 19 19 19 20 20 22 22 23 24 24 25 25 25 26 26 27 27 28 28 31 31 32 33 33 33 30 31 21 24 58 29 33 10 14 21 17 18 25 15 23 50 30 32 10 11 12 13 34 35 15 22 17 38 39 18 36 37 15 24 40 19 20 21 41 42 45 43 44 20 46 47 48 49 23 26 27 51 52 30 53 54 28 55 29 56 29 57 32 59 60 61 62 63 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 14 5 15 24 40 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 -6.8301 -0.9908 4.3214 4.2631 0.7385 -3.0412 3.3931 -4.9764 -0.1839 -0.1189 1.2285 -1.1023 -0.781 2.1724 2.2517 1.0804 -2.5868 -2.2718 0.4814 1.2916 0.1819 1.7765 3.1331 2.9497 -4.4702 1.2608 3.994 2.1092 3.4572 -5.3154 -7.0683 -5.9824 5.6351 0.3144 -1.1165 -0.6693 -0.2297 -0.7922 -0.9913 2.5992 1.9192 -2.7711 -2.6154 -2.4238 -3.1444 -0.5844 0.924 2.2776 0.7655 4.291 2.6287 2.8263 -4.7493 -4.7162 0.2101 5.0298 1.7008 4.7968 -7.9602 -5.8738 6.1337 5.7526 6.1287 0.3687 -4.0239 -2.7721 4.7367 -2.5512 0.5841 -0.0085 2.1559 -0.2135 -1.7073 0.2283 -0.0803 0.6326 -2.1754 -0.686 -4.4897 -0.2972 0.3623 -5.295 -4.0704 -3.6734 1.5224 1.3391 -2.7184 0.3946 2.8358 2.3954 3.9019 3.6832 1.0605 1.6317 2.4817 4.4473 -1.7616 -2.1476 1.702 0.4526 -0.7819 0.9222 -2.5855 -4.9498 -1.3507 1.0528 -0.6533 -0.0889 -5.2454 -6.2594 -4.2109 -3.1974 -0.4352 -3.7374 -2.0963 0.8755 -0.6701 3.038 2.1579 4.9085 -3.1251 1.6901 3.3615 4.0304 3.8115 5.3986 -0.25 -0.0838 1.2181 -0.8041 0.4428 0.9693 -0.0458 -0.4781 0.8169 1.298 0.4573 -0.4245 1.9693 0.3623 0.275 -1.0593 -0.1127 2.1994 -2.1747 -2.4846 -0.1864 0.1646 -0.1262 1.5609 1.2177 0.096 -0.4488 -0.2266 -0.4903 0.1645 -1.3857 -1.3668 -1.0637 2.3057 1.3759 1.7649 2.9014 -1.2097 -0.8604 -0.5587 -0.5455 0.1305 2.9799 2.585 -1.0339 -2.36 -2.3938 -2.9101 -2.8513 -0.2288 1.8027 2.4544 2.1654 1.3239 0.2793 -0.657 -0.2733 1.9893 -1.9929 -1.9864 -0.182 -1.9478 -1.2882 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967BCF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.8914 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 17906446980609313703 10411042 1 17974283223528889122 10673678 19 18409729565154856485 11069576 57 17987512611826851879 11763715 3 17332271713701598047 12608794 3 17606927777184586178 12788726 201 17698718434712195487 13540713 5 17974273628962067040 13617811 41 18194970643742526726 13911987 19 18270411610767554881 14294032 229 17977394050860598305 15324884 4 17826548653163126616 15420108 30 18192415588766478984 15439362 3 18335136514219765804 15444296 8 16975062324408538423 15484559 13 18338517439186459230 15664445 248 18196943166805743046 16120349 189 17970913486229776788 16989378 47 17344359847648062583 17899979 129 18336552638041683597 17980427 26 17386828651621264362 18365409 1 17702641363699312734 21033648 144 18261686973116088017 21033648 29 17167587094570337545 21857420 4 17614274464329949932 22121540 332 17749387053483246604 23522609 53 17916880032837112881 23559900 14 18263357002534740201 23929065 36 17336171037474512168 24771293 8 18127406744667490322 24941158 1 18192699060786548933 25222932 49 15838975696212094239 3388396 114 15956693095610963045 34797466 226 18262514789977112165 376196 1 18260830427460718513 38695281 34 18339364161907841148 4017518 198 18131072632968610398 4353968 344 17044583908337922284 46194498 28 18264201423380901133 5080951 261 16770153395303582204 5223283 242 17545595661915612861 6677587 24 17974250367066011589 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 645.44 12.29 7.39 1.74 23.05 4.35 -0.08 -15.76 -4.08 -11.02 -4.97 0.41 1.36 -0.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1393.542 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 360.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 21 26 19 15 28 31 6 32 23 35 10 8 34 13 7 18 4 25 36 9 14 27 29 38 3 22 16 24 33 11 5 20 37 30 12 17 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 42 1 -0.08 10 0.3 11 -0.18 14 0.48 15 -0.33 16 -0.1 17 0.27 18 0.27 19 -0.2 2 -0.57 20 -0.2 21 0.63 23 -0.15 24 0.28 25 0.45 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.68 30 0.2 31 -0.11 32 0.08 33 0.28 4 -0.36 41 0.1 46 0.1 47 0.1 48 0.1 49 0.1 5 -0.66 50 0.27 55 0.15 56 0.15 57 0.15 58 0.4 59 0.15 6 -0.81 60 0.15 7 0.03 8 -0.57 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 acceptor 5 1 8 30 31 32 rings 5 7 11 15 22 23 rings 6 22 23 26 27 28 29 rings 6 5 9 10 11 14 15 rings 6 6 9 12 13 17 18 rings 33 1 1 0 0 0 0 0 1 1