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-3.2191 1.2873 -0.0833 -2.5009 -2.4005 -0.4217 0.2656 -0.0469 0.9365 1.3197 0.6163 1.3012 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009D6ECB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.4424 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.8 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17561090211359152427 10029044 110 16414087266941003001 105312 117 14620509038713274069 10670039 82 14333138467885138530 11135609 12 17531251685994476069 11370993 144 18339921489880713813 12236239 1 17418083331125342388 12422481 6 18334863775211712871 12596602 18 18202003230774914931 12616971 3 17989201530137398092 12730499 353 18334855018506261802 13583140 156 18339344297715856876 13782708 43 17459175293417944098 13947930 73 16227481635869988435 14068700 675 16628247044525846063 14341114 176 18341613685668408460 14341114 328 17847058887117079526 146900 427 18130784599048622728 14849402 71 18267022950417516424 14856354 85 17346311665312267501 14950920 106 18341892939846321017 15188451 53 17167863088693387905 15238133 3 16559024987648978698 15348495 7 18408887321445508417 15513586 35 17201907353213655753 1601671 61 15985385590482141256 16110190 28 18273219690307402009 16126227 98 18051407668249467388 16994733 274 16056021594038312322 17349148 13 15574717962994904204 17780758 139 18260551100336978769 17844677 252 18341894048201025716 18222031 100 15936411122204030972 18927931 339 16588025693410518423 19377110 9 18336834189931472013 19958102 18 8430316826864838665 20028762 73 17240773894837826395 21315759 148 18187931638091793626 21585481 104 8862671128100586963 21792934 111 18186809059202719873 21792964 463 18268171854111350208 22122407 14 17704079541881896328 2303208 19 17895193256029920566 23198884 109 8790888480303515187 3004659 81 10953734492045793460 312425 54 18187088299957472081 3383291 50 17168437055739351035 3633792 109 18264470846747795783 3663271 9 18273494597804629858 392239 28 18411417344951124209 397830 11 18335423473510562752 4073 2 18113614560791581426 5104073 3 18261670368402873224 531348 171 11386354942442815633 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 544.56 17.83 2.44 1.85 1.53 0.41 0.18 0.03 -10.68 1.71 -0.26 -2.46 -0.28 0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1186.713 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 296.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 77 74 32 47 90 30 39 17 67 19 73 68 35 15 85 88 22 57 82 13 78 81 86 72 36 44 31 33 25 92 84 12 50 14 63 26 11 64 91 16 79 61 24 8 18 41 34 66 58 52 65 29 93 27 75 20 94 54 37 80 40 60 70 9 6 62 87 7 3 71 5 48 76 53 56 21 45 4 89 51 38 59 10 55 69 43 23 49 2 42 46 83 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.57 11 0.57 12 0.57 13 0.36 14 0.57 15 0.27 16 0.27 17 0.37 18 0.37 19 0.1 2 -0.57 21 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.66 4 -0.66 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.84 7 0.36 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 5 cation 1 6 cation 5 3 7 8 9 10 rings 6 19 20 21 22 23 25 rings 6 20 22 24 26 27 28 rings 6 3 4 7 11 13 14 rings 6 5 6 15 16 17 18 rings 28 1 0 1 0 0 0 0 1 1