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-2.8579 -1.9391 -2.9189 1.3459 1.1253 0.5075 0.742 -1.8267 1.5638 -2.005 2.0326 -2.4068 1.6054 -2.3137 0.9065 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.21 02A8029A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.8012 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.842 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18335995224780596851 10190206 1 18040438810826281346 10670039 82 18260548918382835702 11101153 10 18188773980137535732 11315621 246 18409446990370917759 11497681 19 17915174839275138454 12342043 65 17988077914873796914 12788726 201 18187347845126588379 12954195 1 18412259519703339505 131258 43 18045515358642357109 13383668 40 17345489093328705287 13540713 4 18200574982535341952 13540713 5 17751621187611003563 13583140 156 15195570100335785507 13673619 4 18201159948284854794 13690498 29 18413388743577103406 13757389 114 18264210201767508213 13782708 43 18131627915761660866 14294032 229 18189614943872848309 14347332 77 18411980294899192725 14556957 393 17749393684569392519 14790565 3 17619066135930528825 14856354 85 18187377562000384931 15021287 119 14549017710411676163 15183329 4 17530966891403808182 15198563 99 18334565850969221061 15348495 7 9007050267396350078 15629462 23 17059773313508664273 1577012 14 17967536732361253066 15876981 60 18186810161896271668 16087824 20 18263071156046817261 16993089 31 17060351712131849734 18927931 339 18409729586598076883 19427546 20 18260263028063765301 21236236 1 18410568483620235145 21267235 1 18337669841013876267 21641784 216 17894342285137048485 21792965 96 18269574775086715649 21927370 108 18260840345205090035 22122407 14 14273455877524284990 22393880 68 18340196419675593920 2303208 19 17846779616128472290 23576562 1 18260269654856256789 249057 25 17240751871036303120 25147074 1 17823118052219755034 25269216 80 18334588957523786870 2747138 104 18336550541648828818 283562 15 18334282176874101035 350125 39 18410004460015063481 3610482 184 17895485708916529724 4058900 60 17691967064657487929 4258327 124 17749389205314790797 46194498 28 18271522113453654016 497634 4 17967523571526547015 5969126 39 18411412947437272215 59755656 520 17916590813379889057 6608658 132 17603863360736500084 6698420 124 17843407284996629337 7237137 82 18335136471027103420 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 590.19 18.58 3.72 1.6 32.11 2.2 -0.47 -9.67 -8.35 -9.86 -1.05 1.7 -0.12 1.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1306.696 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 318.8 Conformer RMSD 7 2010.01.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 15 14 18 6 9 10 17 19 2 5 11 8 7 13 16 4 12 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.19 10 0.41 11 -0.14 12 -0.15 14 0.27 15 -0.15 16 -0.05 17 -0.15 18 -0.2 19 -0.15 2 -0.81 20 0.05 21 0.05 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.16 29 0.16 3 -0.81 30 0.19 4 0.03 44 0.15 45 0.15 46 0.15 47 0.27 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 0.27 7 0.27 8 0.27 9 0.27 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 10 1 2 cation 1 3 cation 1 4 cation 1 4 donor 1 5 acceptor 5 4 12 13 16 18 rings 6 11 12 13 15 17 19 rings 6 2 3 6 7 8 9 rings 6 21 24 25 26 27 30 rings 6 5 20 22 23 28 29 rings 30 0 0 0 0 0 0 0 1 2