10408514 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 49 50 51 52 53 54 55 56 57 58 59 60 8 8 8 7 7 7 6 6 6 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 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 18 19 19 20 20 21 23 23 24 24 25 25 26 27 28 28 28 29 29 29 9 21 28 22 29 9 10 11 8 18 46 26 27 8 12 13 14 9 30 15 31 32 16 33 34 35 36 37 38 39 40 41 42 43 17 44 45 17 19 20 23 47 48 21 49 22 50 22 24 25 26 51 27 52 53 54 55 56 57 58 59 60 2 1 1 1 1 1 1 1 1 1 1 2 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 2 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 8 5 7 9 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 49 50 51 52 53 54 55 56 57 58 59 60 -1.8861 5.2054 5.4752 -0.1485 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-1.393 0.6851 -0.6862 -0.276 -1.441 0.943 -1.3331 0.9444 1.4995 -1.4446 -1.2095 -0.2194 -1.188 2.0267 2.0616 1.2925 2.0037 1.0848 -1.1346 0.6321 -0.0914 -2.3271 -1.355 -1.348 -2.0008 -2.2975 -0.9323 -1.2889 0.4471 2.4227 -2.4648 -2.4073 1.8694 -2.2116 1.8698 2.0784 2.024 0.5106 -1.9907 -0.4487 -1.9938 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009ED24200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 108.9549 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.773 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 102385 1 18196933490566977425 10366900 7 17346034447033625500 10622 236 18188194473322792834 10928967 22 18124038098395864370 11421498 54 17687192297341427557 11796584 16 18341616967577330222 11991303 11 18187077339839067263 12236239 1 17677621851960291436 12616971 3 17313381181024189856 13631057 29 18195533820838136364 13690498 29 18339932631110431646 13726171 33 18055382303435101492 13757389 114 18337405832904521060 13785724 45 17907306794977764783 14040221 310 18115045094924681276 14251757 5 18411424998640906861 14739800 52 9582359805614715806 14866123 147 18412538821938678203 15064981 113 17902220123042318308 15250474 111 18333724707241011066 15484559 13 14427932596891998708 15664445 248 17400368240097038757 18603816 31 18044639916144599338 19958102 18 18264191548686611581 20511986 3 17749666295140447620 20775530 9 18194964264692465055 21703447 108 18052530260150024048 21781051 124 18333453145475678393 22033318 11 17619671242217225579 22849339 104 18340775866197381695 23559900 14 18059859437811285820 24893992 56 18266737061074067343 38695281 34 18048308947474841705 4015057 19 16987978553619573233 4017518 198 17980470175121255046 4058900 60 17907586826660523097 44062 13 18411982476732191886 463206 1 18263636278293334802 484985 159 17845954960300314475 508706 21 18272376368714964959 5309563 4 17978512258312961967 5385378 56 17620477909673223289 59025328 239 16909436251139774159 613672 6 17907275999508150227 6201320 77 16052709748703428142 70251023 43 18048325740612209795 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 564.26 12.05 5.7 1.71 16.91 5.69 -0.09 3.3 1.83 -11.68 0.34 0.86 0.14 -1.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1188.637 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 317 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 14 8 11 12 7 5 3 19 18 13 15 2 16 9 10 6 4 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.57 10 0.3 11 0.44 15 0.14 16 -0.14 17 -0.14 18 0.41 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.08 23 -0.14 24 -0.15 25 -0.15 26 0.16 27 0.16 28 0.28 29 0.28 3 -0.36 4 -0.66 46 0.36 49 0.15 5 -0.9 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.62 8 0.33 9 0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 1 6 acceptor 4 7 12 13 14 hydrophobe 6 16 17 19 20 21 22 rings 6 4 10 11 15 16 17 rings 6 6 23 24 25 26 27 rings 29 1 1 0 0 0 0 0 1 1