121527 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 7 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 1 1 1 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 13 14 15 15 16 16 17 18 20 20 20 21 21 21 22 22 22 9 10 11 17 20 18 21 19 22 7 8 11 9 23 24 10 25 26 27 28 29 30 12 14 31 14 15 16 32 18 33 17 34 19 19 35 36 37 38 39 40 41 42 43 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 12 11 31 14 13 32 3 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 -6.197 -2.9029 3.9953 2.9914 4.8061 -3.949 -3.9378 -5.2938 -4.8852 -6.1897 -2.8438 -1.5053 0.9064 -0.4838 1.2929 1.7994 3.1151 2.6087 3.5199 4.7407 2.8463 5.5662 -4.2669 -2.9396 -5.2683 -5.6778 -4.5329 -4.9566 -7.2183 -5.8583 -1.4058 -0.6419 0.6206 1.4918 5.4014 5.3536 4.0688 3.4423 1.7935 3.2064 5.5458 5.214 6.6039 -0.8872 1.9056 1.9009 -2.3303 -0.6259 0.056 -1.2719 0.5404 -1.2935 0.4487 0.7916 0.2012 0.5956 1.031 -0.6721 1.4624 1.0502 -1.0841 -0.223 2.7674 -3.3849 -0.9779 -1.9844 -1.5595 1.567 -0.1051 -0.6344 -2.3076 0.7131 1.1343 -0.874 2.1061 -1.3627 2.4559 3.3762 2.1894 3.4327 -3.183 -3.5145 -4.31 -2.0614 -0.4644 -0.6805 -1.0328 1.3272 -1.2427 0.7639 -0.4494 0.3881 -0.2402 0.7053 -1.4332 -0.5225 0.803 0.6069 0.175 0.3974 0.5786 -0.4336 -0.6445 0.3679 -0.2437 -0.3896 -0.1853 0.7043 0.525 -0.5733 1.0826 1.5041 -2.2357 -1.8385 -0.2582 -1.3115 0.6482 0.3468 1.0787 -0.751 -1.0128 0.3089 0.1619 -1.0809 -0.4557 0.273 0.8506 1.6058 0.5269 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001DAB700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.5297 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.533 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18412546518150521425 10693767 8 18199198300252996550 10912923 1 18130517382952339465 11796584 16 17775567529262959055 12107183 9 17692821384806381841 12236239 1 18343303664962620353 12596602 18 17203607069034983026 12616971 3 18410865343122418169 12788726 201 17846508019571436921 13167823 11 18342461422044491459 13533116 47 18341894078471447315 13836976 161 18335144193916346054 14528608 73 18411141371896136964 14576447 43 18413107247220663890 15183329 4 18334850590194506773 15250474 111 18343861117611396407 15537594 2 18130231562054235375 17834072 33 18412547617287609285 17857418 61 18341890771140946499 17980427 26 8212703612538381282 18335252 98 18115313405848176835 18681886 176 18273493464655813714 200 152 18411982473038384105 20028762 73 18343018866288514534 20511986 3 18342162376330257637 20612939 158 18187651318741035540 20645477 70 18186805763875756786 21033648 29 16225764133908221877 21054139 6 18270115854638930286 21315763 178 18273494550950217163 21403212 168 18263636425055874392 220451 1 18202570588150479281 22224240 67 18342729720747574586 23402539 116 18272650134852755613 23522609 53 17915769589963622313 23559900 14 18270390715682821729 29717793 49 18271812297721844108 300161 21 18409164446121663673 3004659 81 18410289194655439715 312425 54 13470413309898276663 314173 85 15985108522511024833 314194 84 18341899597509736619 335352 9 18335710464633790052 34797466 226 16343429513248178576 351380 3 17989204880649920911 42630746 31 18409449207064795424 439807 62 18339356492172969399 59682541 52 18261094272087471391 602551 16 16343698880532097519 6025842 7 18408044017834136886 6327066 14 17827366789374926588 633830 44 17894630314940480977 67856867 119 18411978074617489224 7164475 11 18337674092240403104 7495541 125 17203607111995081912 960060 61 18409449193689049389 9709674 26 18262812760889472738 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 418.42 14.96 2.6 1.07 14.07 0.91 -0.09 0.86 -2.89 -3.82 -0.23 0.62 -0.08 -2.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 869.124 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 239.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 9 12 8 7 10 13 15 16 6 4 14 11 3 2 5 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.56 10 0.28 11 0.62 12 -0.14 13 0.03 14 -0.18 15 -0.15 16 -0.15 17 0.08 18 0.08 19 0.08 2 -0.57 20 0.28 21 0.28 22 0.28 3 -0.36 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.36 5 -0.36 6 -0.66 7 0.3 8 0.3 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 1 6 7 8 9 10 rings 6 13 15 16 17 18 19 rings 22 0 0 0 1 0 1 0 1 1