69737575 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 16 8 7 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 19 19 20 21 21 22 22 23 23 24 18 19 12 8 10 11 7 12 35 20 44 45 7 8 9 25 10 26 27 28 11 29 30 31 32 33 34 13 14 15 16 36 17 37 18 38 18 39 20 21 22 23 40 24 41 24 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 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 6 7 9 8 25 2 1 7 4 6 10 26 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 44 45 -3.999 2.6312 5.2262 2.6551 -5.4863 4.5861 4.0791 4.424 6.1117 4.5103 6.5162 2.0402 0.5591 -0.1846 -0.088 -1.5752 -1.4786 -2.2222 -4.413 -5.0903 -4.0401 -5.3951 -4.3446 -5.0221 4.0975 4.5708 3.3905 4.8683 6.4603 6.5092 5.1542 3.653 7.077 7.1505 2.0926 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2012.11.26 10 15 18040159517761152017 10369192 42 17775015621765485727 105312 117 18202281428818205335 10692045 39 17749662983794353834 10763959 59 18408892854244405636 11101153 10 18120090847714760405 11796584 16 10519719877039557346 12390115 104 18341901805001886447 12403259 415 18336274435776759431 12422481 6 17749101171621806244 12596602 18 15068343436015388821 12633257 1 16009030635282143486 12760667 363 8790886285358903445 12769317 202 18343575240134497256 12969540 114 17418372519077735998 13103583 49 11675159194923676991 13167372 99 18261107491970310784 13690498 29 16772372127895459791 13740256 8 9151176463014332506 13785724 45 17975121047458940378 14123256 34 8214140789419019496 14211702 104 9006517025631826112 14347329 18 18341041973723260520 14848178 5 9943803387313126733 14950920 106 14851613184684994077 15081414 286 18340215111062237316 15183329 4 18342174492327771288 15188451 53 14634879690786029331 15604295 49 18124031489417206912 1601671 61 18410008845150058144 17780758 139 12324235041036943295 17870717 6 13110953207545025833 18393751 57 18187374225264184275 18927931 339 8790888510331376177 19377110 9 17022910085589548731 193927 3 8646772213716296098 20281389 69 18407758135883292571 20691028 202 18268716022166945761 20715895 44 18339919329633684296 21033648 144 18341615888981454183 21033648 29 17968102963084197415 21054139 6 12031796877109868116 21196832 93 11167358674656993452 21302155 148 18260832591976893269 21304253 335 18334582329961604750 21315764 119 13542198147147103025 21401589 2 18261115149833631355 21682296 61 11169906178251697345 21774942 28 17275109375953004064 21859007 373 18339635643307784276 22122407 14 17605286262227605636 22849339 104 14979372038303064821 22956985 138 16526963516699911115 23559900 14 18129942248325022182 25122255 55 9655570812412478893 2748736 6 18341322340625015896 2838139 119 18412255147268389516 2916195 48 18260831475654323339 314194 84 10881700012904583267 3459 39 18341034294537740050 392239 28 16298397868066072225 4015057 19 14979387503921355530 465052 167 10809346620469067730 5104073 3 18041279876954857691 57724786 102 18127416648888396099 636775 72 18050565450869326104 6431902 208 9223231853575957437 7808743 9 18409162225523260531 7970288 3 9150908165219098516 999808 66 12035713290183126320 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 476.95 16.96 2.99 1.37 9.88 0.19 -0.07 -14.04 -1.53 -1.72 0.77 -1 -0.37 0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1026.577 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 265.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 9 31 39 21 19 49 48 17 43 3 11 53 47 25 38 35 32 46 20 41 50 28 8 37 22 7 51 13 10 36 44 45 42 40 23 16 30 34 27 15 24 52 18 14 33 5 12 6 29 26 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.2 10 0.27 11 0.27 12 0.54 13 0.09 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.1 19 0.1 2 -0.57 20 0.1 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.81 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.4 5 -0.9 7 0.3 8 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 cation 1 4 donor 1 5 cation 1 5 donor 6 13 14 15 16 17 18 rings 6 19 20 21 22 23 24 rings 7 3 6 7 8 9 10 11 rings 24 2 1 1 0 0 0 0 1 2