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-1.4495 -1.6747 -0.2389 0.8877 0.8496 -1.0599 -1.05 1.8458 -2.3157 2.3523 -1.8156 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002A35F600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 38.4042 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 10 15 18040152920601616979 10066227 112 18343863321024122993 10638233 991 17703791418760164625 106641 1 14201400508653501062 10816530 90 18131059472640072848 11646440 116 17822014211328520660 125118 31 18260551103978241005 13540713 5 15696056699167396738 13668630 136 11887947753498908653 13685833 64 9223232948908188334 13955234 65 18042399141132453418 14251757 52 18411135822919489065 14251764 18 13118005495756554766 14461889 52 17167871867643484403 14598715 104 17894898608636816853 14767858 380 17132119034709667099 14933364 13 18409168796981361923 15183329 4 14764348223932822727 15419008 145 17969207963939355320 15510800 12 8502382186610365400 155225 6 17973169706155874476 15690457 1 11458427955350214497 15706992 2 17967825972375214452 17134984 74 12031791362161065132 1768 4 18340493347981747329 18335252 114 18060137635632698868 20157964 124 18272091578735397854 2026 5 9727635003953671165 20281389 69 18260265230922974079 20715895 44 18342176700531551396 20735858 18 15864070970393793099 21033648 29 17968095395657666898 21130935 74 17458907029586660555 21150785 3 14620794903183107290 21267235 1 11386359332358360274 21304304 249 8358260353987662896 22224240 67 17675925404502919147 22956985 138 13625465202606977272 23522609 53 16701480995435160419 23576562 1 16199290157296162065 2838139 119 18411129273363537548 28498 318 9799693688880630435 2916195 48 18260547823002729343 29717793 49 12823290204461729363 3004659 81 13542457657708612043 33382 64 8790893990793983342 33532 11 8574712394811559665 34797466 226 18059861631927151255 4073 2 18272374170520221727 4093350 32 18202848738447905078 4340502 62 17095521790490717186 437815 12 11959729374244836619 445580 126 18343014502542836144 445580 167 18342731949640214551 465052 167 11241964876718601874 5104073 3 16299214710388928445 5312510 48 18272649103834154424 5385378 56 17240474780920904970 5718773 13 8935010269216818004 5758199 1 17675926495139639259 59682541 35 17240488030515067689 636775 72 18261954021931225749 9689198 14 18410014338175580175 9953998 17 17749394763629465465 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 457.5 25.74 2.14 1.14 24.91 1.03 -0.04 18.33 -1.77 -2.94 0.13 0.77 -0.21 1.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 935.072 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 265.7 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 17 32 4 7 20 18 29 30 25 15 3 22 16 12 24 23 21 10 2 5 26 28 27 9 14 31 13 6 11 19 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.36 10 0.27 14 0.27 15 0.41 17 -0.14 18 0.28 19 -0.15 2 -0.81 20 -0.15 21 0.08 22 -0.15 23 -0.15 3 -0.81 4 0.27 5 0.27 52 0.15 53 0.15 54 0.15 55 0.15 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 cation 1 3 cation 6 17 19 20 21 22 23 rings 6 2 4 5 6 7 8 rings 6 3 9 10 11 12 13 rings 23 0 0 0 0 0 0 0 1 1