13331 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 46 47 48 49 50 51 52 53 54 55 56 57 8 7 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 26 14 3 6 7 4 11 27 5 28 29 12 13 14 8 30 31 9 32 33 10 34 35 10 36 37 38 39 40 41 42 16 18 17 19 15 20 43 44 21 45 22 46 23 47 24 48 49 50 51 25 52 26 53 25 54 26 55 56 57 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 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 3 2 4 11 27 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 46 47 48 49 50 51 52 53 54 55 56 57 1.3907 -3.0361 -1.7884 -0.5551 0.8713 -4.1855 -3.1703 -5.4951 -4.4467 -5.6798 -1.6936 0.975 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-1.9501 -3.098 -1.5021 -1.6197 2.1838 2.5257 2.4815 1.7276 1.4881 -1.9866 0.5662 1.9122 -1.7933 3.8567 3.7121 4.1275 -2.3012 -0.6464 1.5603 -2.955 -0.5436 -2.4072 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000341300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 93.3553 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18050879841904746051 10764073 3 16748965444652504105 10871710 139 16095482180509792180 11421498 54 18271815583667581857 11582403 64 17604434135988023640 11725454 13 17458913741807724732 12160290 23 17687727746877851171 12293681 160 17916885594059676888 13009979 54 17556023480699144103 13149001 5 17700706326355274456 133893 2 18194136126320296859 13533116 47 18272081657798559959 13583140 156 18060431205511375489 13681431 1 18121218675640250262 13761468 95 16237095812176791100 13911987 19 18192734416425072652 14863182 85 17987502745913004362 15849732 13 18187069656184558162 17818456 19 17268354921162250985 17980427 26 17629449077887460092 1813 80 17695642757139395359 18681886 176 18115583888922454164 20600515 1 17119719584501321478 20691752 17 18060147560890962856 21452121 99 18053663865454613738 21756936 100 16445890901997216676 22907989 373 17688608468333567526 23419403 2 17115455755976693738 23559900 14 18042958784276677455 238 59 18271810150523175507 25222932 49 16768966936379232135 25223398 141 18193833979840200127 266924 1 17843143414668162992 298252 57 18041850639564351624 3060560 45 18333449837580746974 34797466 226 17968089791115826949 3633792 109 18342189834657931900 376196 1 17604720004569189332 44802255 64 17608685965402727766 46194498 28 18187644640351740479 5081480 168 17901400991379937421 5104073 3 15502646046165067637 550186 7 16808731894703602454 5895379 119 17753026329407487525 6669772 16 17773860077825320896 81228 2 17330828531332643715 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 524.22 8.34 3.7 2.72 13.51 4.97 1.69 -5.06 -5.26 -3.94 -0.21 -0.94 -2.09 -0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1111.276 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 291.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 25 45 33 10 30 20 59 42 23 13 46 62 28 55 38 60 36 32 24 40 57 56 49 19 29 35 64 11 44 6 47 48 3 52 31 4 9 53 21 65 17 51 61 58 16 34 22 26 27 39 66 41 63 50 2 18 37 15 43 54 8 14 7 12 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 12 -0.14 13 -0.14 14 0.45 15 0.06 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 0.27 45 0.15 46 0.15 47 0.15 48 0.15 5 0.35 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 0.27 7 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 cation 1 20 hydrophobe 6 12 16 18 21 23 25 rings 6 13 17 19 22 24 26 rings 6 2 6 7 8 9 10 rings 26 1 0 1 0 0 0 0 1 2