439514 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 8 8 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 20 20 21 22 22 23 23 25 25 25 13 14 14 16 10 33 11 34 12 35 15 36 17 25 19 24 24 11 12 26 13 27 14 28 15 29 30 31 32 17 18 21 19 37 20 21 22 38 23 39 24 40 41 42 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 10 3 11 12 26 1 1 11 4 10 13 27 1 1 12 5 14 10 28 2 1 13 1 11 15 29 1 1 14 1 2 12 30 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 1.7207 0.6871 5.3315 4.894 2.8301 1.2133 -0.4061 -3.3657 -5.3136 4.0499 4.0313 2.9627 2.6144 1.6105 2.5495 -0.5885 -1.1339 -1.3332 -2.6318 -3.1971 -2.4382 -4.5569 -5.2453 -4.6684 0.3834 3.9432 4.4217 3.2489 2.2537 1.2573 3.1892 2.8412 5.9994 4.5512 2.5774 0.6543 -0.9314 -2.855 -5.0008 -6.2607 1.3505 -0.1221 0.5576 -0.0541 1.1277 -0.0084 -1.8706 0.4485 -1.5207 3.0049 -1.3995 -2.602 -0.5357 -0.7799 0.4561 -1.1021 0.0849 -1.2345 0.9766 1.9211 -0.1278 -0.2712 0.6594 1.7642 0.4475 -0.6239 -1.6235 2.8633 -1.4776 0.1053 1.4751 -2.043 -0.8568 -2.0434 -0.3028 -0.6542 -2.6623 -0.4494 -0.7977 -0.8633 2.5071 1.1703 -0.789 2.4212 2.2534 3.8596 0.6138 -1.1122 -1.3427 0.8244 -2.831 2.8826 0.6177 -0.9752 -0.9019 -0.9962 0.5128 -1.4098 0.9934 -0.8009 2.5117 -0.6418 0.2263 -1.0402 -0.5561 0.3118 0.7043 0.7776 0.3765 -0.5417 1.7966 -1.5483 1.0299 -1.1234 0.5556 -1.2411 2.8757 3.0078 -1.0552 0.3757 -3.1058 2.5499 -1.7301 1.3808 1.4533 0.72 1.5435 2.553 2.2124 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006B4DA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.6476 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.22 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11045977 3 16272209682893480367 11370993 144 15625956291766155063 11545043 162 17346884455352605551 11578080 2 18043785693655898484 11582403 64 15071151743569110540 11725454 13 14057002779715821824 11796584 16 18333450950389012439 12156800 1 13396426046762078008 12236239 1 18260275117937735212 12553582 1 18341324552917885943 12633257 1 15410883063892470158 12788726 201 18337118847890711017 13009979 54 17973428915752330898 13140716 1 17988932227726083161 13911987 19 16227483783295464414 14251757 17 14996281392797102057 14251764 30 17918281930687362262 14787075 74 18335419118962623736 15081414 286 13901902311502218914 151778 21 15696569251952617690 15183329 4 18114729475000399607 15375462 189 18260829293531349041 15537594 2 18260555519747693331 16988056 13 15373501107383977050 17138139 8 17970628712565110787 1813 80 18273215322025325845 18186145 218 13767931208592050277 18222031 100 17917421064775025413 18785283 64 15984525828239516154 200 152 17676492726337142349 20028762 73 17895470329003432866 20511986 3 18114175290242129717 20600515 1 17988365858151051961 20645477 70 16226052188590103096 21033648 29 16128372632536207291 22950370 63 18343024388798025831 2297311 6 17845671269505393228 23366157 5 18123752225651944765 23557571 272 17560251210487866796 23559900 14 17917712439762427969 23596394 208 15647048252933060706 238 59 16008752385841449626 3411729 13 17915172653179652408 351380 3 18333733520397760547 5104073 3 17701270355126293619 59682541 52 16734084857063738799 602551 16 18059855073280403582 621550 5 16557928748538498868 6823239 73 17989487450083669424 7970288 3 18412820304899168767 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 461.66 10.79 2.43 2.09 2.88 1.31 -0.71 -7.31 0.98 1.86 -0.79 -2.78 -0.43 -1.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 989.257 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 252.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 83 65 84 70 44 51 86 89 57 23 74 27 85 90 58 20 28 67 68 19 33 54 3 80 56 73 7 91 21 87 81 35 79 78 75 25 59 10 13 64 50 9 71 62 41 92 39 2 53 38 5 17 43 52 6 60 8 72 36 66 14 48 4 88 49 18 29 63 55 30 12 47 16 69 34 42 15 37 32 45 46 24 40 77 82 76 11 26 61 22 31 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.28 14 0.56 15 0.28 16 0.08 17 0.08 18 -0.15 19 0.08 2 -0.36 20 0.03 21 -0.15 22 -0.18 23 -0.14 24 0.71 25 0.28 3 -0.68 33 0.4 34 0.4 35 0.4 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.68 40 0.15 5 -0.68 6 -0.68 7 -0.36 8 -0.23 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 9 acceptor 6 1 10 11 12 13 14 rings 6 16 17 18 19 20 21 rings 6 8 19 20 22 23 24 rings 25 5 5 0 0 0 0 0 1 1