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0.6355 0.8087 -0.6009 -1.0202 1.8103 -2.1983 1.471 1.5456 0.8382 -0.526 1.5175 -0.147 0.2499 1.3203 -0.0375 0.8855 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0343D97F00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.2222 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.622 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18271241720540176684 10688039 33 18187081754300991605 11456790 92 18334307461895088705 11621639 254 10731877337531938778 11646440 116 18333734619402934651 12107183 9 18337677404392697185 12166972 35 17822013124685554655 12236239 1 17917990607282199750 12422481 6 17987526917898762593 12516196 113 18408884048686099730 12788726 201 18338251387505736996 13140716 1 18121204636315195962 13150687 139 9799415555351819416 13533116 47 18260548939541518490 13692114 37 17766566751138007665 13782708 43 17530676624012377235 14028597 1 17895185563564146392 14150022 121 18270956852649741464 14400156 413 18116138043268488461 14415360 78 17257356974164108661 14849402 71 18264774444078394892 14866123 147 17687455768078944610 15347590 135 18262500573408438912 15420108 30 17415269817897906404 15475509 84 18340768156747494008 17980427 23 17131258190224966709 19301679 30 18339081462808026546 1979834 28 17703800218531021103 21041028 32 18410851044949605388 21267235 1 18335699409082384794 21304303 94 10665218246633148960 21344244 78 18339913913442502176 22182313 1 17559396843103648844 23522609 53 17751388142648625341 23559900 14 16081378504627080599 23569943 247 17386838414314946643 27425 322 13254784772543221210 2838139 119 12823294585370790266 345986 75 18042668564065986298 3680242 22 18337404802734212401 392239 28 18336835186791340993 4015057 19 18263921223867552907 4340502 62 15985108513383455454 463206 1 18188206610499574490 5104073 3 18049420584597200218 6086070 43 18264185033896469639 653340 110 18196937664857879697 9777508 108 17980765930721585561 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 575.11 14.43 4.44 1.38 9.09 8.78 0.7 -12 -6.5 1.4 -1.42 -0.51 -0.22 -1.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1249.112 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 312.7 Conformer RMSD 7 2012.01.18 0.8 Diverse Conformer ID List 6 2012.02.08 2 35 7 27 41 6 31 1 26 30 5 8 40 39 36 22 32 42 24 33 38 23 19 43 9 29 16 28 10 18 17 11 4 37 12 3 13 20 21 34 15 25 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.57 10 0.1 11 0.09 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.28 18 -0.15 19 -0.15 2 -0.56 21 -0.15 22 -0.15 24 -0.15 25 -0.15 26 0.28 27 -0.15 28 -0.15 29 -0.15 3 -0.66 30 0.4 38 0.15 39 0.15 4 -0.87 40 0.15 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.81 53 0.15 54 0.15 55 0.15 6 -0.14 7 0.3 9 0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 4 cation 1 4 donor 6 10 11 15 16 21 22 rings 6 23 24 25 27 28 29 rings 6 3 4 5 9 10 11 rings 6 6 13 14 18 19 20 rings 29 1 0 1 0 0 0 0 1 4