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PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18412258463420823258 10763959 59 8934993772247616114 10835480 77 18199743657371441609 11135609 12 18334296487562706021 11374522 79 16443355295097147187 11828532 37 17388270197945912171 12166972 35 15936411168952857572 12202916 173 18335136540470007443 12218070 45 17844806091373136135 12440610 7 17901097517254040165 12730499 353 18131069312784394534 13402501 40 18412272722623179039 13540713 4 18197218040322417222 14394314 77 18113335289555412025 14461889 52 18410849945690977330 146900 427 17489866033970751362 14765038 42 17346881173454084375 15183329 4 8790614710097213254 15188451 53 17312817186771294722 15537594 2 15697997422788359802 16110190 28 18342462590486930471 16126227 98 17844237648630835448 16994733 274 13470104342915454298 17349148 13 16009040436270801764 1768 4 17702936067802666000 1768 85 17845359098540109280 17913733 40 17847056688542482986 19303781 99 17899415578840829571 19309040 13 16054332821361937424 19315958 150 17989215815800329643 19611394 137 18335420197046621776 21458453 9 18264775535421718024 21623969 137 18202282498475765890 21781051 124 18341341033351414270 22122407 14 16701736047694470921 22149856 69 18271263646104824617 22224240 67 17917990606991925935 23559900 14 18047478829070165198 25222932 49 18187075166132207650 255183 313 18059848519445140382 3178227 256 18060134367357642672 32027 91 17831012425528028338 3383291 50 18041571342632641491 3882209 13 17692798707760009831 397830 11 18411698781584112024 4073 2 18338516322420732041 4093350 32 15626232299608200910 4280585 95 18040995185532392581 4340502 62 17989489632607530982 444735 79 18410291449550323366 50009960 94 17900545885305022779 5104073 3 18269837514909211578 59682541 35 18339640144111809384 6328613 192 11455886988183857338 6376802 90 18046619010703548149 7399639 24 18341895138969732006 9962374 69 18193564596193661443 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 548.66 18.59 3.17 1.63 3.29 0.06 -0.08 -3.72 12.95 -1.69 -1.54 0.62 -0.22 4.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1223.08 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 292 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 53 58 69 13 27 21 36 50 34 20 31 47 63 26 7 42 38 46 19 66 75 65 35 73 76 25 54 33 55 68 24 10 62 51 41 5 56 57 17 43 28 18 37 64 71 67 49 8 72 2 11 6 32 22 74 52 4 44 12 23 48 14 3 29 61 45 70 9 15 30 16 39 40 60 59 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.28 10 0.09 11 -0.15 13 -0.15 14 0.54 15 -0.15 16 0.09 17 0.08 18 0.14 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.16 25 -0.15 26 -0.01 27 -0.15 28 0.16 29 0.15 3 -0.57 30 0.37 31 0.15 32 0.15 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.45 46 0.15 5 -0.62 6 0.12 7 -0.14 8 0.05 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 acceptor 5 1 16 22 25 26 rings 6 10 12 15 17 20 21 rings 6 5 19 23 24 27 28 rings 6 6 7 8 9 11 13 rings 28 0 0 0 0 0 0 0 1 7