6904 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 7 18 8 21 9 22 10 23 11 12 24 8 9 13 10 14 11 15 16 17 12 19 20 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 9 8 13 2 1 8 2 10 7 14 2 1 9 3 7 11 15 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 -0.1273 -2.7455 0.2419 -3.8385 2.7372 3.8129 -0.4813 -1.9853 0.4569 -2.438 1.9474 2.4196 -0.3093 -2.2309 0.2313 -2.2616 -1.9398 -0.735 2.2076 1.9127 -2.5409 0.3892 -4.0991 3.9751 0.8509 1.2377 -1.8187 -0.4615 -0.9811 0.9995 0.4464 0.1207 -0.6667 -0.2039 -0.3332 0.8101 1.3342 -0.7041 -0.948 0.6423 -1.0932 1.5635 0.5688 1.7369 1.9952 -1.564 -0.6584 1.2909 1.6716 0.7494 0.6674 -1.1232 0.5856 -0.8363 0.3523 0.2897 -0.1385 -1.1342 -0.1031 -0.9808 -0.2688 0.9674 -1.1715 -1.8062 -1.5278 1.9332 -2.0255 -0.7032 0.1749 1.5944 -2.0391 0.0773 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001AF800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 14.6949 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.866 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 16558170653738522107 12119455 92 17240753012927930382 12932764 1 17775287136121933409 14128692 85 17131829923550220001 14390081 3 15719384015170852885 14897335 6 18187926235529382598 15775835 57 18339653269136492892 16945 1 18202001066084809219 18186145 218 18259992547881436094 20281407 28 15841832269985620455 20645464 45 15574718027424811656 20711985 344 14188190842043404274 20715346 28 16153718608512039802 20871999 31 17203613687753600581 21293036 1 18059858410564548268 21499 59 18187649132322996726 22096605 113 17749102331025546917 228727 97 18201723950568345923 23211744 41 16515692121505697515 23382010 3 18266453381132397620 23402539 116 17775289340004847068 23552423 10 18056203475063711239 3248919 1 18408603634581817059 449060 23 16558741352060761573 5084963 1 18340769217841253626 528716 315 17703794729836785213 57812782 119 16588022407175026567 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 211.74 5.59 1.25 1.23 0.09 0.35 0.28 -1.59 -1.8 -0.8 -0.01 0.81 -0.21 -0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 401.84 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 129.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 76 25 3 52 59 49 45 82 4 24 17 101 13 67 42 43 103 80 56 50 68 79 62 74 31 93 27 6 61 32 91 19 64 90 12 16 48 65 15 66 94 88 36 73 89 23 9 85 54 37 11 34 21 14 71 84 40 55 98 10 41 28 87 53 86 2 102 75 97 38 47 7 77 81 51 5 96 22 92 70 95 26 46 72 78 99 30 8 18 100 39 83 60 33 63 57 35 69 29 44 20 58 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.68 10 0.28 11 0.45 12 0.34 18 0.4 2 -0.68 21 0.4 22 0.4 23 0.4 24 0.4 3 -0.68 4 -0.68 5 -0.57 6 -0.68 7 0.28 8 0.28 9 0.34 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 12 3 3 0 0 0 0 0 1 6