66507852 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 64 65 66 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 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 3 4 4 4 5 5 6 7 7 7 8 8 9 11 11 12 12 12 13 13 13 14 14 14 15 15 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 27 28 28 29 29 30 30 30 31 32 32 33 33 35 36 36 36 16 30 16 7 10 12 9 10 13 10 34 34 8 11 37 9 16 14 17 18 15 38 39 19 40 41 42 43 44 23 24 20 45 21 46 25 26 22 47 22 48 27 28 49 29 50 32 51 33 52 53 54 55 31 56 31 57 36 58 59 62 35 60 35 61 63 64 65 66 1 1 2 1 1 1 1 1 1 2 1 3 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 7 3 8 11 37 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 -0.3965 -1.5817 -0.9506 1.1398 0.7 2.9876 -1.3149 -0.389 0.7749 0.3299 -1.368 -1.9618 2.3811 1.7561 -2.7816 -0.8743 -2.5706 -0.2144 3.542 -2.6196 -0.2633 -1.4659 -3.9443 -2.3795 4.8277 3.3331 -1.5178 -4.7049 -3.1402 -0.7839 -4.3028 5.9044 4.4098 1.9236 5.6954 -0.1797 -2.3144 -1.5097 -2.6347 2.2554 2.6289 2.7484 1.4603 1.8227 -3.4771 0.7335 -3.5619 0.6432 -4.2736 -1.48 5.0045 2.3648 -1.3121 -0.7821 -2.5015 -5.6109 -2.8279 -1.8765 -0.4226 6.9054 4.2465 -4.8953 6.5332 0.9122 -0.517 -0.4574 -2.9819 -1.5517 0.8241 0.992 2.2534 3.2015 -0.4342 -0.7421 -0.081 1.3915 -1.5723 1.3808 1.752 -0.475 2.4259 -1.7872 -2.2374 -1.9483 1.1068 -3.2783 -2.9892 -3.6542 2.0596 3.7615 1.2139 0.401 -4.7692 3.0288 4.7307 -4.1042 4.3643 0.6155 -0.1973 2.7518 -0.0901 -5.3612 -0.2998 1.8029 0.6029 2.841 1.6324 -0.6823 -1.3902 0.3026 -1.956 -1.4509 -3.7905 -3.2753 1.0244 4.0644 1.763 0.2262 -5.7222 -4.6242 -4.8277 2.7438 5.7707 -4.1872 -3.9646 0.6989 -0.7571 5.1189 -0.5584 -5.2859 -5.503 -6.2411 -1.9418 -3.3236 0.3797 -0.7712 1.2384 0.9697 -0.2891 -1.4399 -1.6259 0.3209 0.7257 1.2846 -1.0161 -2.7114 0.5801 -2.3634 0.9647 1.4137 -0.3113 1.8919 2.3409 2.58 -0.0977 0.6037 -0.8417 0.8736 3.5688 -0.752 -0.0504 -2.7414 -0.7282 -0.1873 1.5281 1.0831 0.9975 -2.1526 -0.7227 2.1909 1.6656 -1.0811 -2.0795 -2.3013 -3.2339 -3.4792 0.4357 1.2399 2.0676 2.8677 -0.1205 1.1318 -1.7627 1.3236 3.0713 4.3672 4.0469 -1.2788 -0.0309 -2.7487 -3.7664 -0.6002 2.4445 -1.2372 1.5057 -2.1223 -1.1204 -2.7395 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03F6D44C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 158.2029 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.523 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10258939 38 16836794755712073632 10305334 12 18116144472739331482 107951 10 18335705992174687472 11582403 64 18198328581468705613 11763715 3 17320455648520591042 12160290 23 18197802040069318009 12597179 24 18269280066729904597 12608794 3 17702389644350512367 12788726 201 17898598589269116737 13690498 29 18124337136047171700 15219462 58 18119807169562732084 15775530 1 18051449255773566855 15815584 197 17903090940557045977 21033648 29 16911490009341813547 22182313 1 17773061729024973644 376196 1 18126010355835435181 4058900 60 18046921372164241296 469060 322 17119435339318353360 484985 159 17895183437840346498 497634 4 17532097283730352534 59444896 2 17762859270520799215 9981440 41 18272654493727453575 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 709.2 8.28 7.28 3.08 6.85 6.36 0.97 -11.75 -1.07 -6.8 -1.48 -0.22 5.44 1.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1538.793 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 379.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 9 17 13 4 16 7 14 2 11 5 8 12 3 6 15 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 49 1 -0.43 10 0.55 11 -0.14 12 0.51 13 0.51 14 0.14 15 -0.14 16 0.71 17 -0.15 18 -0.15 19 -0.14 2 -0.57 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.14 28 -0.15 29 -0.15 3 -0.79 30 0.28 31 -0.15 32 -0.15 33 -0.15 34 0.66 35 -0.15 4 -0.52 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.56 50 0.15 51 0.15 52 0.15 56 0.15 57 0.15 6 -0.56 60 0.15 61 0.15 62 0.15 63 0.15 7 0.65 8 -0.12 9 -0.04 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 6 acceptor 4 3 4 5 10 cation 6 11 17 18 20 21 22 rings 6 15 23 24 28 29 31 rings 6 19 25 26 32 33 35 rings 6 3 4 7 8 9 10 rings 36 1 0 1 0 0 0 0 1 1