16192289 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 9 7 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 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 2 3 3 3 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 21 22 22 22 23 23 23 24 25 26 26 27 27 29 29 29 28 7 8 33 4 12 16 11 6 15 22 17 10 13 30 9 31 32 11 12 15 17 14 34 35 36 37 18 19 38 20 21 39 26 42 27 43 24 40 25 41 44 45 46 24 25 29 47 48 28 49 28 50 51 52 53 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 7 2 10 13 30 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 -3.5808 -1.2058 2.5534 1.8536 -4.9607 -5.0323 -2.4151 -0.7424 0.4774 -3.495 0.5825 1.7762 -2.82 -0.4917 -4.0397 3.9454 -4.1188 -0.9707 -1.0562 4.6517 4.6125 -5.8183 6.7228 6.0456 6.0063 -2.0142 -2.0998 -2.5787 8.213 -2.2114 -1.4854 -0.5262 -0.4768 2.151 -3.0081 -2.0364 -3.7373 -3.8692 -3.9645 4.1849 4.093 -0.5424 -0.6955 -5.6249 -6.8571 -5.5995 6.5937 6.5231 -2.388 -2.5405 8.5757 8.6043 8.624 -4.2095 2.1548 0.181 -0.9525 0.5423 1.3059 2.9429 1.6385 0.8334 2.0755 -0.5507 1.2795 3.5669 -1.4948 0.9729 0.1674 2.2535 -2.165 -1.7415 1.35 -1.0287 -0.6113 0.14 1.3363 -1.0425 -3.0821 -2.6585 -3.3288 0.1251 3.7748 1.0067 2.4719 2.7356 2.2794 2.8057 4.2346 4.1563 0.4591 3.0182 2.3103 -1.9714 -1.9835 -1.2263 -1.1038 -0.2748 -1.2963 2.2633 -1.981 -3.6036 -2.8498 -0.6559 1.0781 -0.057 -0.4002 -0.753 0.1629 -0.0145 0.3588 1.4624 -0.5843 0.5389 0.3522 0.0108 0.1018 0.386 -1.9201 -0.0278 -0.5504 0.1105 1.2354 1.0978 -1.2792 0.2954 -0.1254 0.2289 0.0072 0.2435 -0.1772 0.9719 -1.4049 -0.2794 -0.048 0.1043 1.0362 1.2202 -1.168 0.5505 -2.6863 -2.2952 -1.8102 -1.4866 1.9829 0.4828 -0.2736 2.0807 -2.1664 -0.7273 0.2729 1.0518 0.3905 -0.36 1.848 -2.3788 -0.725 -0.4203 0.9499 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F7132100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.0691 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18268992171521274920 100830 39 18410292514474982546 10119406 146 18269846320067571542 10165383 225 18272655606767776217 10411042 1 18050567645170164479 11007060 377 18410569587163352481 11524674 6 17489586757563466607 12498461 61 18336255753587180058 14117953 113 18408039599067404253 14713325 29 18341893034668437015 14765038 42 18129114337706933785 14790565 3 18124034529092281976 14866123 147 18409445894864736986 15021287 119 17313108557621869500 15042514 8 18337674221521289051 15183329 4 18340477911906078638 15361156 5 18189065329812986014 15927050 60 18339359656429839914 19958102 18 18339079285501817950 20587220 17 17052498828894653137 21033648 144 18343010108866073956 21033648 29 18265318543895562704 21202864 24 18411140238309379909 21236236 1 18341893025719344798 21796203 349 17827960418100141857 22224240 67 18340774741596873825 23559900 14 18202557385605939840 25019877 29 17918003789074876431 255183 313 18339660987572396107 3610482 184 18041575710428744844 4073 2 18334860563346087914 469060 322 17022895783464419631 5104073 3 18340475760554562888 5171179 24 17700963607533287296 552612 73 18057598961963320312 57527452 28 15068633712419040793 59755656 520 18342740672070069224 6669772 16 18198627631462518294 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 564.63 15.65 4.17 1.14 28.42 1.9 0.19 -3.41 -1.25 -7.19 1.01 -1.36 -0.24 0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1234.147 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 311.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 47 30 75 53 21 58 68 74 16 18 45 77 52 60 22 48 66 33 73 39 35 17 59 64 46 36 38 43 51 69 19 15 56 6 20 65 27 54 71 55 13 42 29 34 62 2 49 76 28 31 14 72 10 7 57 26 44 37 67 23 25 63 3 12 24 32 40 61 70 11 41 50 9 4 8 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.19 10 -0.18 11 0.23 12 -0.3 14 0.05 15 -0.3 16 -0.02 17 0.14 18 -0.15 19 -0.15 2 -0.9 20 -0.15 21 -0.15 22 0.26 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.19 29 0.14 3 0.59 33 0.36 34 0.15 38 0.15 39 0.15 4 -0.71 40 0.15 41 0.15 42 0.15 43 0.15 47 0.15 48 0.15 49 0.15 5 0.31 50 0.15 6 -0.71 7 0.45 8 0.45 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 cation 1 2 donor 1 4 acceptor 1 6 acceptor 5 3 4 9 11 12 rings 5 5 6 10 15 17 rings 6 14 18 19 26 27 28 rings 6 16 20 21 23 24 25 rings 29 1 0 1 0 0 0 0 1 1