18546323 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 8 8 7 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 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 17 18 33 18 4 6 19 5 9 8 10 7 11 13 15 18 20 21 12 22 14 23 16 24 14 26 17 25 27 28 29 30 17 31 32 1 1 2 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 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 -2.96 -2.9509 0.3454 -0.6934 -1.9576 1.7486 2.5918 -2.249 -0.4474 -2.9757 2.2891 -1.4654 3.9756 -2.7297 2.04 3.6729 4.516 -2.7503 0.0265 -3.0244 -1.3698 0.5187 -3.9666 1.6588 4.6471 -1.2758 -3.5229 1.5122 1.3548 2.8313 4.0939 5.5934 -3.2849 3.1294 1.7556 0.2313 -0.7148 -0.4298 0.1038 1.0767 0.8848 -1.9497 -1.3795 -1.0111 -2.8995 0.9346 -2.6144 2.2811 -1.1532 -0.1804 1.9351 1.1929 0.749 1.2737 -2.1921 -1.1708 -1.7729 1.6837 -3.8588 -3.3532 2.9224 1.988 2.8831 -2.0183 -0.2903 3.8104 -0.7331 1.0743 -0.0021 0.0744 -0.4415 -0.0982 0.4385 -1.0889 0.6747 -0.3571 -0.739 0.759 0.3345 0.2432 1.1293 -0.843 -0.3063 -0.119 0.056 -1.8541 -1.6145 1.1086 -0.7518 -1.1893 0.7456 1.2318 0.3108 0.4159 1.9318 1.5896 -1.3471 -0.3888 -0.1061 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 011AFE9300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 61.5969 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.578 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18045509607813328453 10366900 7 18196653119195537630 10608611 8 18341327894254710072 1100329 8 16683733481639968816 11578080 2 16056014953101202083 12173636 292 18335980883277873927 12403259 226 18198621232013546090 12500047 106 18336826403445667678 12730499 353 17903078837882777837 13294875 104 18049981325845225864 13464514 151 18197779890822375518 14123255 52 18191865613624298685 14178342 30 18260540147954232850 14223421 5 18268428125722932328 15219456 202 18270116962867242242 18186145 218 18341613651208306876 18219364 16 18338242535752226465 19049666 15 18413106177947887058 19591789 44 17904485099482779181 200 152 17489027179233692807 20510252 161 18337669831954092411 20600515 1 17173469657091051171 20645477 56 18409735040673571909 20645477 70 17274829004671969318 21524375 3 18268148665386460029 22182937 141 18342464711968555889 22802520 49 18343299309707559312 23402539 116 18340481292066777455 23419403 2 16097933000660593751 23557571 272 18118398681601998235 23558518 356 18261677072567110577 23559900 14 18265607865755417004 23845131 108 18119257156367058193 25 1 18196935470034139068 3084891 72 18053097329045225112 5104073 3 18413105070315628978 6049 1 18270967963312981808 7399639 24 17912917580937646458 81228 2 18115310119359243179 8809292 202 18412829062378760520 9709674 26 18342177799584516358 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 353.71 7.42 3.2 1 5.41 0.73 0.03 0.77 -0.68 -3.4 0.49 -0.02 0.15 1.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 754.648 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 195.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 84 39 22 61 33 53 49 34 47 75 45 67 69 38 27 78 5 26 77 24 57 86 56 55 29 3 42 52 79 66 2 19 71 16 11 9 23 70 48 28 43 21 44 17 32 14 8 81 82 41 74 30 80 15 18 50 68 35 46 54 51 40 63 83 13 60 73 10 36 20 72 76 64 85 4 12 7 59 62 37 25 58 6 31 65 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.65 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.14 16 -0.15 17 -0.15 18 0.66 19 0.4 2 -0.57 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.6 31 0.15 32 0.15 33 0.5 4 0.1 5 -0.14 6 0.1 7 -0.14 8 0.2 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 3 1 2 18 anion 6 4 5 9 10 12 14 rings 6 6 7 11 13 16 17 rings 18 0 0 0 0 0 0 0 1 1