68259674 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 8 8 8 8 8 8 7 7 7 7 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 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 17 18 20 20 20 13 14 11 27 12 28 15 18 16 18 14 16 17 16 19 17 19 19 33 34 12 13 21 14 22 15 23 24 25 26 29 20 30 31 32 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 2 12 13 21 3 1 12 3 11 14 22 3 1 13 1 11 15 23 1 1 14 1 7 12 24 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 0.668 1.1973 -0.0485 3.1093 -3.302 4.2653 -1.5434 -3.8022 -2.0508 -4.294 1.2744 -0.1256 1.8113 -0.5242 2.6771 -2.909 -1.2043 3.9047 -3.3863 4.2828 1.9067 -0.8271 2.3628 -0.8494 3.5482 2.1065 2.1064 0.2602 -0.1329 3.3832 4.9154 4.8449 -3.9943 -5.2885 -0.5872 -3.6126 -1.0881 0.7024 -1.6105 1.7678 -0.2282 0.5289 1.9974 2.7184 -2.4245 -1.9641 -1.2973 -1.2149 -0.2981 -0.4993 1.048 1.6851 1.7096 2.6673 -2.6282 -2.7717 -1.6791 -1.9271 -0.8065 0.1829 -3.8651 -1.6113 1.2332 3.1346 3.4477 2.1598 3.6416 2.5674 0.9442 0.3259 -1.9256 0.5769 0.8077 -1.116 0.256 0.2298 -0.3474 -0.3638 -0.4587 -0.807 0.4252 0.455 -0.3288 0.4517 -0.144 0.0504 -0.1488 1.1173 -1.3285 -1.0381 1.2923 1.2235 -0.758 -1.1308 0.5615 -2.6848 -0.3028 1.5256 0.6846 1.9051 -0.6577 -0.2344 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04118F5A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.8927 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.871 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18412545413827254040 10608611 8 18264770961154654371 12173636 292 18266735977612816702 12363563 72 8646498448427609928 12633257 1 17896589592562427128 13134695 92 17762048844404485614 14026960 21 18410013247253886912 14123255 52 18341045311250446040 14178342 30 16732997400902286635 14251764 75 18342185470090938168 15534591 1 18268988855463267086 17134986 127 18342454820816959686 1798214 55 18411979178608940696 18186145 218 17846227686797485856 20645477 56 17984990542753856728 21524375 3 18342741844907598162 23227448 37 17910111640196358700 23419403 2 16908124404455153038 23557571 272 18188230740020689467 23559900 14 18122900932778689883 43658 37 18342449335743192132 474 4 18338514119160544577 5104073 3 18261397681272245961 7364860 26 18194964041623028594 7808743 9 18048882098361225752 81228 2 17335881856925461026 9925002 15 17548138187158066591 9981440 41 18335415798514840234 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 356.45 7.86 3.51 1.03 1.46 0.55 0.24 -8.21 -0.6 0.96 0 0.39 0.09 0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 748.036 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 199.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 39 83 107 102 67 12 27 70 95 43 93 69 18 94 21 58 105 92 89 63 49 86 51 35 99 106 16 88 73 79 98 15 41 13 11 25 47 75 20 34 38 87 100 61 74 36 101 97 37 80 64 19 6 52 55 17 96 90 24 66 31 59 77 84 82 5 103 48 45 54 60 40 53 108 2 10 29 62 3 71 44 91 22 57 76 42 56 46 8 30 26 78 68 23 104 85 9 50 72 7 81 4 65 14 33 28 32 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.56 10 -0.85 11 0.28 12 0.28 13 0.28 14 0.58 15 0.28 16 0.84 17 0.45 18 0.66 19 0.71 2 -0.68 20 0.06 27 0.4 28 0.4 29 0.06 3 -0.68 33 0.4 34 0.4 4 -0.43 5 -0.57 6 -0.57 7 -0.42 8 -0.66 9 -0.66 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 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 5 acceptor 1 6 acceptor 1 8 donor 5 1 11 12 13 14 rings 6 7 8 9 16 17 19 rings 20 4 2 2 0 0 0 0 1 3