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-0.8555 -0.3152 1.5355 2.4035 2.0661 1.3294 -0.0799 0.2355 0.4986 -1.1364 0.1139 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436C2B500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 72.1373 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.692 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18338222874272706064 10967382 1 18341053020310307150 11132069 177 18411705369763231319 11578080 2 16880745250715766174 11796584 16 17022897960517122779 12107183 9 17762619486765179506 12236239 1 17967814947088572784 12403259 226 18338231553895227940 12403259 415 18342735247948653432 12403814 3 18186799188655217189 12507557 5 18411134727840075928 12596602 18 16950563337315400392 128620 24 18409450292889525254 13140716 1 18124881415028482354 13214271 11 18343019974046405885 13224815 77 18343018874128583134 13402501 40 18410575101906427186 13544653 18 18409455812349677461 13583140 156 17458888376115944558 13862211 1 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18339925896316809949 34934 24 18339921498792427375 350125 39 18411700998304636640 351380 180 18410291406843035642 4214541 1 18409729551658037697 4325135 7 18201998850008467263 474229 33 18412544331801275198 5104073 3 18410859823841380650 5283173 99 18187915128723363325 59755656 215 18412268307433618526 9709674 26 18340214002718140335 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 441.01 11.09 2.18 1 5.37 0.13 -0.02 -1.3 2 -0.31 -0.06 -0.78 -0.08 0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 942.319 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 243.1 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 11 1 -0.68 12 0.14 15 0.14 16 -0.28 2 -0.57 20 0.06 21 -0.14 22 0.49 49 0.4 52 0.15 7 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 1 donor 1 2 acceptor 3 8 17 18 hydrophobe 5 3 4 7 8 9 rings 6 12 16 19 20 21 22 rings 6 3 4 5 6 10 11 rings 6 5 6 12 13 15 16 rings 22 6 5 1 0 0 0 0 1 8