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1.1281 -0.7091 0.3861 -0.8902 0.5999 -0.6799 2.0295 -0.3427 -0.4327 0.5932 -0.5232 0.4905 -0.066 0.874 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017BA8FC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.036 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 11959729370149945972 10168742 298 17240491286190585794 11061554 47 11599732762052661075 11408170 108 18130510743054485598 11607047 141 12391525140594963316 11638347 137 18342457053704048821 12013929 2 18186796981975768301 12089408 11 17988643047714953221 12539745 222 18272653411992528409 12559415 90 17847059979299964969 12664476 115 12967130502452634483 12741549 16 16487255474142124833 13947934 56 18271527503717011145 14202775 3 18335706079061451387 14216079 64 18410011023299656070 14251764 46 17988924479240746287 14344974 52 8574424327708590869 14359421 15 18042119861844224426 15061470 23 8718836384483628671 15065858 18 18335697287283533937 15247644 1 17821730533413869971 15510794 2 18408886235309399215 155225 1 9439401333265845222 15773216 30 16371273425244952370 15840311 113 18040717017232841748 16067689 302 18339644443575409318 16728433 110 18410290346313732684 20105231 36 18186238433572852931 20771845 65 18413107277956387296 20812841 46 17060331951710085208 21026386 10 17630053643299519686 21102433 48 17846212272556201727 21267235 1 18408040698273043796 21362267 20 18270960271819223135 21362267 313 16702034028393548811 232437 2 18411418415020271599 23399689 5 11671773898646355586 3092352 35 18271807957230015991 335352 9 18187367640720129324 33684 2 18343301479346252781 44389302 135 17775284949878975271 4874694 18 13183022930555183549 57828716 72 16153717549306317686 57828716 8 17775559876586436103 59520757 100 16226340312540744986 59521099 67 17749393693962142132 59584819 99 15194988515131522802 6201320 215 17560243514771922297 9663363 56 17894628171936747576 9937071 3 18409451392496508002 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 574.87 48.75 2 0.75 106.23 0 -0.02 -28.23 -5.6 -4.82 0.23 0.94 0.01 0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1211.882 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 321.8 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 82 18 80 48 35 43 33 40 34 60 74 79 21 7 12 25 78 71 64 29 17 4 22 68 51 19 11 75 65 26 54 27 14 61 30 52 53 32 57 81 77 44 37 49 70 6 50 66 5 38 45 47 3 63 76 31 10 73 69 9 72 55 8 39 42 16 2 67 20 62 56 59 15 23 46 41 36 24 13 28 58 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.57 13 0.06 14 0.06 15 0.57 16 0.57 17 0.12 18 0.05 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.17 24 -0.3 25 -0.02 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.44 30 -0.15 4 -0.55 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.37 49 0.15 5 -0.39 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.4 6 0.59 7 -0.23 8 -0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 donor 3 10 12 14 hydrophobe 3 9 11 13 hydrophobe 5 6 7 8 23 24 rings 6 17 18 19 20 21 22 rings 6 25 26 27 28 29 30 rings 30 0 0 0 0 0 0 0 1 6