60189908 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 16 8 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 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 4 4 5 6 6 7 7 8 8 8 9 10 10 10 11 11 12 12 12 13 14 14 14 15 16 16 17 17 17 18 18 19 20 20 21 21 21 22 22 24 24 25 25 26 26 27 28 28 29 29 29 30 30 30 31 31 32 32 33 33 34 34 35 2 3 6 17 18 52 23 10 12 15 19 23 29 30 36 11 14 37 13 15 13 38 39 16 18 40 41 20 19 42 21 43 44 45 46 23 22 24 47 48 49 25 50 26 51 27 28 27 53 54 31 32 55 56 57 58 59 60 33 61 34 62 35 63 35 64 36 2 2 1 1 1 1 2 1 1 1 2 1 1 1 3 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 10 6 11 14 37 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 64 0.7737 1.7317 -0.418 1.4141 4.4874 1.5921 2.2648 4.8657 -8.3693 0.7639 1.6025 2.7712 2.7424 0.4766 1.3959 3.6553 0.2619 1.7531 3.367 0.2249 -0.5163 -1.0415 4.2743 0.3601 -2.1729 -0.7715 -2.0379 -3.4868 4.5861 5.7959 -4.5061 -3.7337 -5.7721 -4.9997 -6.0191 -7.3159 -0.17 3.6811 2.7425 -0.0903 -0.1685 4.5449 1.1345 -0.3633 2.4322 2.2835 -1.4176 0.0862 -0.8233 -1.1181 1.3388 2.2452 -0.6662 -2.8912 5.4719 4.3325 3.7581 5.4101 5.9153 6.7682 -4.3526 -2.9806 -6.555 -5.1792 4.3765 5.4628 4.4703 1.4543 -2.0137 2.9318 -1.6638 -3.083 -0.2009 1.6859 0.5703 2.5571 1.0658 1.5561 -0.7897 0.2142 4.0091 1.5962 -1.1403 -1.4035 5.1551 -1.0973 -2.1099 -2.3045 -1.692 -2.899 -2.5929 -1.3746 -3.1608 -4.0777 -2.3253 -0.1198 -2.0209 0.1844 -0.766 -0.4542 1.7377 2.8941 2.9795 0.6533 2.3802 0.5903 3.8347 3.1139 0.7781 2.5467 5.3732 6.0685 4.9097 -0.4278 -2.551 1.4807 -3.594 -3.0564 -3.5327 -2.1874 -3.8591 -5.075 -3.9794 -3.936 -3.3256 0.6628 -2.7744 1.1692 0.0004 -0.062 0.8205 4.2881 -2.8771 0.3688 -0.4688 -0.8333 -1.717 0.6057 0.0674 -0.4925 -0.561 2.094 0.0895 -1.1485 -1.6599 2.9156 -1.0704 0.6665 -2.2668 0.1686 -1.6606 1.7228 0.7272 2.2814 1.7836 0.2113 0.599 -1.349 0.2683 -0.3456 -0.2316 -0.8454 -0.7884 -1.3008 0.0386 0.0151 -1.4949 2.3373 2.4235 -1.6395 -2.2881 -1.6487 2.6586 2.8053 -1.6848 -2.303 -3.2882 -0.6852 2.1278 4.7923 3.1093 2.2709 1.1234 1.0239 0.7511 -1.1192 -2.4309 -0.8686 0.6637 -0.383 -0.1866 -1.2705 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03966CD400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.566 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.922 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 16469561329510086544 10675989 125 18186809058754027966 10930396 42 18197753589398334218 11720765 8 18413670223044252148 11966995 178 18261100895512435341 12156800 1 17757244026167697304 12160290 23 17406598764448256906 12633046 712 18045252498376056907 12788726 201 18045228141774835162 14068700 675 18058737884321767030 15082195 135 18125149683793173935 15183329 4 18336832992000223319 15264996 19 17901109625035924773 15351339 4 18041833987496058539 16988056 13 18336827597399675245 19311894 1 17981051808097511181 20775438 99 17841687885013019503 21362857 166 17914310607001161791 21857420 4 18334303092921948780 221357 26 18410011014287891127 23536364 44 18191585250901440039 23559900 14 18411134784112643503 23929065 36 18121208780800530618 27425 322 14563394937247340310 3103668 31 18046345232608802157 340366 18 18131629015162876703 376196 1 17687459478635165969 4066623 53 18335693901937000453 4394409 98 17467947459172507492 44317340 157 18129379483824827671 44802255 64 16895701237753943244 46194498 28 18050864508687356731 508180 173 18338516327501397745 513532 50 18270102621692048539 5223283 242 18409740556134416023 53794403 172 17753330061511043717 57527452 28 16916781838748039062 59444896 2 16810102676856113242 6086070 43 18334017198867144699 9658208 31 17604434114999283251 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 701.31 12.99 6.73 2.57 24.81 9.48 -1.92 -13.09 10.53 -7.02 1.35 -1.71 0.4 3.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1506.556 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 390.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 22 25 23 5 15 37 36 21 31 28 34 18 8 14 24 7 11 13 33 29 6 20 4 30 32 35 27 12 10 17 16 2 3 26 9 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 1.33 10 0.5 11 -0.14 12 0.5 13 -0.14 15 0.31 16 -0.15 17 0.11 18 0.28 19 0.4 2 -0.65 22 -0.15 23 0.54 24 -0.15 26 -0.15 27 -0.15 29 0.3 3 -0.65 30 0.3 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.07 36 0.48 4 -0.68 42 0.15 5 -0.57 50 0.15 51 0.15 52 0.4 53 0.15 54 0.15 6 -0.85 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.62 8 -0.66 9 -0.56 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 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 9 acceptor 5 6 10 11 12 13 rings 6 20 22 24 25 26 27 rings 6 28 31 32 33 34 35 rings 6 7 11 13 15 16 19 rings 36 1 1 0 0 0 0 0 1 1