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2019.06.18 35.554 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18266741269181830377 10165383 225 18335143124817818116 10411042 1 17906170647416194850 10554248 39 17701814389753840013 10595046 47 18343301440813178377 10835480 77 18334852784975925725 11135609 187 18411978100577443889 11135926 11 18410845582041043663 11181472 205 17986118410167723137 11719270 70 18410569604770307656 12107183 9 17550676513357575497 12144603 126 18131351930691560247 12236239 1 18060417985359522485 12597179 24 18260551164287008074 12730499 353 18408327678875497426 12788726 201 17275110483996258345 13009979 54 17414433888323356794 13533116 47 18271241625965889691 1361 2 18409730689924734424 13631057 29 18127402583076477247 138480 1 18050285874103739886 13955234 65 18336826390555971826 14400156 413 18337660924572774621 14461889 52 18260833751886900443 14565420 104 18409726287946869928 14790565 3 18122064466570111180 14849402 71 18338519643285052690 15890870 6 18338238279851501828 16728300 4 17389631161675764480 16993438 75 18046348805810868611 17844677 252 18267589001130746133 17913733 40 18338812207065287114 17980427 23 17241892188436364526 19315958 150 18408610258624031171 19319366 153 18343860030725889326 19427546 62 18408887377660053458 1979834 28 18113624494750725060 20157964 124 18409730655490974177 20554085 129 17988629849132786184 21033648 29 17386001729131217093 21049683 118 18123165043766587064 21049683 271 18189344464228206350 21344244 78 18128239100617779226 21792964 463 18196117511131628185 22149856 69 18190483639852268969 23081809 10 17846774071626529133 23522609 53 17774739584433903585 23559900 14 18191863423074731779 23845131 108 18335421330707419810 23929065 36 17408503496860834576 239999 70 18201162040082095262 249999 5 18410572860424356002 255183 451 17985271759890637918 27425 322 18199470042390410572 3178227 256 18336261259276031362 335352 9 18411705396799177308 38570 142 18271536372449320796 4073 2 18335706061775463715 474 4 18411698807538636112 5758199 1 18342738554793889960 6025842 7 18411418388960447494 621550 34 18260263019009594420 6327066 14 18264489675616155380 7399639 24 18113892737022555645 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 528.61 17.38 5 0.89 27.94 4.48 -0.02 -13.3 0.67 -11.65 -0.07 1.09 -0.19 -0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1155.045 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 287.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 25 8 26 16 31 30 10 9 33 27 5 22 29 24 11 13 19 6 12 7 20 28 14 21 17 32 23 3 2 4 18 15 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.34 10 0.37 11 0.28 12 0.28 13 0.72 14 0.41 16 0.31 17 0.51 18 -0.14 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 1.16 3 -0.34 39 0.4 4 -0.56 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.84 6 -0.62 7 -0.62 8 -0.87 9 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 4 acceptor 1 8 donor 4 5 6 7 13 cation 6 15 16 19 20 21 22 rings 6 18 23 24 25 26 27 rings 6 4 5 9 10 11 12 rings 6 6 7 13 14 15 16 rings 28 0 0 0 0 0 0 0 1 3