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0.9522 -1.9179 2.2261 -1.7412 1.146 -1.6609 2.4792 -0.8971 1.9431 0.3291 -0.6599 1.3505 1.4272 2.4001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002BC1A200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.1706 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.615 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 18201990041847960911 10165383 225 18262244434059269516 10411042 1 18125164823484632094 10675989 125 18271245040339010944 1100329 8 18410569617892937074 11456790 92 18334012748652765560 11646440 116 18340201904538689466 11796584 16 13695882423895751177 12035758 1 18262500560417846328 12166972 35 17917152697532307914 12236239 1 17275100600596410847 12403259 415 18040711451360829685 12522641 24 18413109468204052865 12616971 3 18059852857899692213 13140716 1 18261673783028921970 13165053 68 17343478279872467823 13533116 47 18410578375362349741 13692114 37 18188208810002917459 13782708 43 18040433252705972883 13878862 14 18339344315518451933 13955234 65 18334571322251043059 14170010 4 18341892978833348802 14849402 71 18411983598177852104 14955137 171 18343021052336833526 15142526 21 17983289615008161401 15238133 3 17489591155620708769 15475509 35 17168130218531831474 15840311 113 17060614504238160168 15849732 13 17203325589995179486 18785283 64 18336263535397720996 1979834 28 17968097564231542749 20691752 17 17168696552772340082 21033648 29 17749100094255031621 21792934 111 18186798063933364037 22122407 14 18199204923102863209 22182313 1 17676753306814708973 23559900 14 17967541181298629199 23845131 108 18263082287451977219 24771293 8 18059560413608162504 249057 25 17632584829779448017 3178227 256 18333448725221439154 3411729 13 18341613775757369540 350125 39 18333448738090308932 4073 2 18263931102418596419 4093350 32 17346601894160444020 4112364 45 16988269971460950168 4340502 62 18336546118127515981 5104073 3 18335986479741872371 513532 50 17131837590473129276 5265222 85 17326342525279285764 57527452 28 15841279134449663926 5895379 119 16843626884770636361 5912855 24 18058163011697615567 6086070 43 18129111180404551002 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 609.97 16.81 3.5 1.49 30.72 1.51 0.22 0.3 -5.01 -7.74 -1.25 0.12 0.25 0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1319.485 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 336.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 9 16 7 22 19 23 14 15 2 6 12 25 3 27 21 26 10 17 18 11 4 20 13 5 8 24 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 39 1 -0.18 10 -0.04 11 0.42 12 0.06 13 0.49 14 -0.12 15 -0.14 16 -0.04 17 -0.14 18 0.14 19 -0.15 2 -0.19 20 -0.15 21 0.71 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.18 29 0.19 3 -0.57 30 0.28 38 0.4 4 -0.43 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.6 7 0.14 8 0.14 9 -0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 3 acceptor 1 5 acceptor 1 6 cation 1 6 donor 6 15 19 20 24 25 28 rings 6 17 22 23 26 27 29 rings 6 6 9 10 11 14 16 rings 6 7 8 9 10 12 13 rings 31 2 0 2 0 0 0 0 1 13