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-0.1574 1.8031 -1.9872 0.1684 1.539 -2.2464 0.2214 0.0497 0.1028 -0.059 0.2045 1.4449 0.5768 0.7024 -1.0821 0.611 -1.1372 -1.2041 0.5682 -0.3698 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 03528BF400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 99.4358 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 17561083631237204589 106641 1 13686293587105476834 11181472 205 13840536316892644948 11386260 185 16805613586097962340 11408170 108 17775011141925166574 11463208 3 18410858762980209279 11607047 141 11527682839343158844 11828042 75 18050282876830199599 12089408 11 17918278661984959553 12539745 222 17917997131279617937 12741549 16 16773796987459110417 14117953 113 16950286204556374910 14202775 3 18409735084056794475 14251764 18 18060140954872330912 14251764 46 18411136965185656272 14344974 52 14345804880296676927 14617042 71 9439108872317257554 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16153709864575719165 3004659 81 17894908555132155849 3092352 35 17988641940452550815 44389302 135 17131835347989076926 54039377 194 18411982455262286254 6081469 158 18040996233340973908 636775 8 15792018926988545755 9953998 17 12751238121568221765 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 558.39 36.22 2.14 0.85 14.58 0.01 0.1 28.44 5.01 2.94 -0.05 -1.39 0.07 1.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1174.75 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 312.4 Conformer RMSD 7 2012.01.18 1 Diverse Conformer ID List 6 2012.02.08 1 28 15 10 24 8 11 27 14 19 12 22 23 25 26 18 6 3 13 17 9 4 7 5 21 20 16 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.57 10 0.3 11 0.3 12 0.1 13 0.69 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.12 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.09 25 0.63 26 0.28 27 0.28 3 -0.43 38 0.15 39 0.15 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.84 6 -0.66 7 -0.55 8 0.37 9 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 2 acceptor 1 29 hydrophobe 1 4 acceptor 1 5 cation 1 7 donor 6 12 14 15 16 17 18 rings 6 19 20 21 22 23 24 rings 6 5 6 8 9 10 11 rings 29 0 0 0 0 0 0 0 1 4