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0.0297 0.0084 0.0205 1.2478 -1.1673 -0.0121 0.0546 0.0529 -0.0123 0.0888 -0.0786 0.0862 0.1214 0.1201 0.1539 -1.1049 0.1514 -1.4726 1.5844 1.9476 0.1236 -1.3434 -1.8663 1.6971 1.1383 0.7536 2.2278 -2.0969 -1.711 -1.1586 -0.6122 2.1896 -2.1249 -0.0369 0.0887 0.8571 -0.1885 -0.9324 0.0867 -0.7693 1.051 0.1829 -0.9147 -1.67 -1.6867 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035F878300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 116.9042 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.953 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 18342162372557906911 10411042 1 18050567336122527114 10483366 6 18337968861306368836 10595046 47 18343861130833856303 10673678 19 18272373109124579527 10675989 125 18339360872427648936 10688039 33 18042126466263507524 10937287 8 18122907800836986750 11101153 10 18341050727874567689 11135609 187 18267583700925325545 11374522 174 18044105771898743316 11456790 92 18114178575522353066 1200032 147 18042687381062144528 12107698 1 18340204073286040689 12166972 35 18130224831260097971 12236239 1 17775000159361383223 12522641 24 17458893839435814691 12741549 16 17677610866182606614 12925494 130 18338515365059633435 13140716 1 18263922319237142098 13785724 45 17983866579350400270 13878862 14 18263346067305424541 13944108 23 18335707130784990292 14114211 80 18048045348115360468 14117953 113 18411704309819445556 14294032 229 16342317748695217715 14429380 56 18410001136253260197 14681490 219 18410290273030094537 14725015 67 18188198806896457816 14790565 3 18049450532803352316 14849402 71 18409171000241452094 15081414 286 18339361847437426918 15183329 4 17918279749202535409 15419008 47 17749951060351991949 15439362 3 18337672022261046480 15840311 113 18409167702244756461 16067689 302 18339929325003887259 16087824 20 18409167723620034724 16090146 7 16988857081001576079 17899979 129 18337397140159465884 18335252 114 18340196419918206501 19053607 189 18122336045726953392 19301679 30 17760357800402366578 19427546 62 18409729603335373450 20157964 124 18412263930703363163 20511986 3 17632285830560949464 21033648 144 18115576200988490559 21033648 29 17313093151879854525 21033650 10 15122694477962563331 21133410 90 17058628682764283929 21298829 104 18271804678761532648 21344244 78 18123734388631529906 22122407 14 18341625797850736665 221357 26 18335701577206906311 22311459 1 18410293589092896098 23559900 14 18409730638396163891 23845131 108 18261956361543527451 24771293 8 18129643306453985410 249057 25 17988648446293594401 249057 3 18343299241447544855 255183 451 17913777119974822902 335352 9 18411986845547343038 397830 11 18187376475879723643 4073 2 18260552260031552747 4144715 1 18335713685342401091 44555599 121 18200601285716662465 474 4 18340203093791209386 513532 50 17989498411446747214 58902169 19 18130779049893146831 70251023 43 18051132484835603074 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 621.9 17.46 5.13 0.97 42.09 2.07 0.01 5.8 1.62 -11.88 0.61 0.89 0.02 -0.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1365.655 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 340.2 Conformer RMSD 7 2012.01.18 0.8 Diverse Conformer ID List 6 2012.01.18 1 10 26 31 34 21 39 17 19 30 11 36 20 24 25 14 35 15 9 13 6 12 32 33 37 27 7 8 23 3 18 16 29 38 2 28 5 22 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 36 1 -0.36 10 0.37 11 0.37 12 0.27 13 0.1 14 -0.15 15 -0.15 17 0.05 18 0.23 2 -0.36 20 -0.15 21 -0.15 22 -0.15 24 0.31 25 0.16 26 -0.15 27 0.26 28 -0.15 29 0.08 3 -0.81 30 0.08 31 0.28 32 0.28 4 -0.84 43 0.15 44 0.15 48 0.15 49 0.15 5 0.31 50 0.15 51 0.15 55 0.15 6 -0.71 7 -0.62 8 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 6 acceptor 1 7 acceptor 5 5 6 18 19 22 rings 6 13 14 15 17 20 21 rings 6 23 24 26 28 29 30 rings 6 3 4 8 9 10 11 rings 6 7 19 22 23 24 25 rings 32 0 0 0 0 0 0 0 1 1