73399 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 44 45 46 47 48 8 8 8 8 8 8 6 6 6 6 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 1 2 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 25 25 25 26 26 26 9 11 10 12 19 25 20 26 23 41 24 42 8 9 12 27 10 11 28 13 29 14 30 31 32 33 34 15 17 16 18 19 35 20 36 21 37 22 38 23 24 23 39 24 40 43 44 45 46 47 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 7 8 9 12 27 1 1 8 7 10 11 28 1 1 9 1 7 13 29 1 1 10 2 8 14 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 44 45 46 47 48 -1.0631 1.0079 -5.872 5.613 -6.9514 7.0691 -0.5642 0.6781 -1.4936 1.4543 0.1353 -0.0713 -2.9492 2.951 -3.7538 3.605 -3.4928 3.6838 -5.0983 4.9877 -4.8373 5.0664 -5.64 5.7184 -5.9305 5.7476 -1.0049 1.255 -1.3781 1.2009 -0.1438 0.833 0.3338 -0.8411 -3.3367 3.0498 -2.8855 3.1877 -5.2528 5.6299 -7.3671 7.3597 -6.3084 -4.9412 -6.6144 4.7623 6.3067 6.2982 -2.0583 1.0567 1.4305 1.8984 -0.1631 -0.3697 0.1643 -0.6807 -0.6886 -0.268 -2.092 1.4323 -0.546 -0.2919 0.3854 0.8241 -1.3455 -1.4299 0.5174 0.8022 -1.2138 -1.452 -0.2824 -0.3358 2.7431 1.9633 0.362 -0.4868 -0.4494 -0.9046 -2.4254 -2.8196 2.1269 1.9534 1.0118 1.7157 -2.0707 -2.3064 -1.8382 -2.3418 0.497 0.4966 2.7148 3.2111 3.3418 2.0082 1.1013 2.8741 0.3194 1.1121 1.043 -0.6629 -0.9626 0.0174 -0.4158 -0.501 0.4581 0.7569 -0.4681 0.2452 0.082 0.5581 0.7403 0.0333 -0.9248 0.8992 0.3926 -0.1499 -1.2723 0.7157 -0.6138 0.1913 0.488 -2.0813 -1.3995 -1.4124 1.5231 1.6144 -1.4735 -0.0444 -0.4986 0.8212 1.525 -0.2464 -1.4592 1.3075 -2.0585 0.9831 -0.3816 -0.3161 -0.5389 0.5106 1.0958 -2.5561 -2.4589 -2.3317 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00011EB700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.9369 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 51.229 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 14851606617484656980 10554248 39 18268418054193539479 10638233 991 18336267928500561357 10906281 52 18339376205101653739 11315181 36 16988561329526524331 12166972 35 18059851809743543049 12236239 1 18410293618281584130 12730499 353 16298384648399153514 12788726 201 18131082502091183376 13167372 99 18409167671410027024 13533116 47 15936674988099755992 13782708 43 13614250256401166716 13785724 45 17762053242720645746 14251764 18 18411978053042302379 14528608 73 18342455988942471620 14790565 3 18410857667757423136 14856354 85 18272370906154393487 15048467 5 18040432230740724204 15183329 4 18411416211063608815 15840311 113 17822016414657189269 1601671 61 18202561756959182049 18681886 176 17703777155057677835 19489759 90 16415479350759370531 20281389 69 18413386536249094153 21033648 29 16878488116563027773 21150785 3 18261951950959663199 21236236 1 18411978027689444177 21267235 1 18131067178217322831 21709351 56 17917418840135232261 23081809 10 18410570699549098419 23402539 116 18130782356817192091 23522609 53 18339381702560202481 23559900 14 17630875191628462689 23569914 152 13537438185180560113 2838139 119 18342736321336815617 29717793 49 18272375270083752446 3004659 81 18410291403033533938 34797466 226 15357704058733937886 397830 11 15937272125312740993 4073 2 17895197752570789658 4340502 62 16515401867906108090 5104073 3 17822849909491333754 59755656 215 16702306745256723215 59755656 520 18260543438289993915 6327066 14 18124874557163793709 6328613 192 18408042930938664825 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 499.85 18.18 2.1 1.17 0.49 0.64 0.36 6.07 2.66 0.33 0.18 -0.29 0.25 -2.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1092.255 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 275.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 5 19 18 10 15 2 6 9 12 21 4 7 14 20 16 3 22 17 11 8 13 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.56 10 0.42 11 0.28 12 0.28 13 -0.14 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.56 20 0.08 21 -0.15 22 -0.15 23 0.08 24 0.08 25 0.28 26 0.28 3 -0.36 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.45 42 0.45 5 -0.53 6 -0.53 9 0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 1 7 8 9 11 rings 5 2 7 8 10 12 rings 6 13 15 17 19 21 23 rings 6 14 16 18 20 22 24 rings 26 4 4 0 0 0 0 0 1 5