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2009.12.11 015A433000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 112.8085 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.852 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18338799984548321462 10595046 47 18200313372499253645 10670039 82 16226040047224070767 10835480 77 18336825420035696521 11135609 127 18198897188195294817 11297750 10 18115012027613786548 11796584 16 17560805467865136303 12107183 9 18055084151300302049 12202916 173 18334853888593110850 12236239 1 17632859741497477687 12596602 18 16845567634404937419 12838862 33 18339912788857402394 13533116 47 18343866632132977241 13544592 145 18040719194712129907 1361 2 18341896255662027543 14068700 675 18130788923906798648 14117953 113 18342460301011315070 14910700 183 18339346536280366258 15021287 119 18342182137759909185 15119646 104 18342740676201843931 15183329 4 18410008815533582539 15250474 111 18059848515567131927 15328829 1 17774737350971665139 15361156 5 18041850618057847543 15439362 3 18193840581706509796 15927050 60 17909271626698358268 17844677 252 18411984650729604901 17857418 61 18060701680633871587 19427546 62 18121780801139493660 20028762 73 18131070416343739406 20511986 3 17703780462103068885 21033648 29 17386282207881600145 21133410 58 18339354172563978407 2132832 1 18202008702568830481 221357 26 18334011670499974476 2303208 19 17676214602225940787 23559900 14 18336827601688971329 23569914 152 17326293691099619743 255183 451 17913781513911041670 29717793 49 18060144245043925141 3004659 81 18260266339135416818 3882209 13 17323208447775586931 4015057 19 18339642347567117153 4073 2 18043535116994888867 46194498 28 17749110002196022716 463206 1 18340486758958920758 495365 180 18268145555429757024 59682541 52 18410562982289433511 59755656 215 17894625938126271299 6695519 79 17334235900855701216 9658208 31 16878227575330693337 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 546.43 17.7 3.81 1.12 26.24 3.11 -0.11 -6.07 2.39 -8.41 0.1 1.55 -0.15 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1173.593 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 303.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 10 26 17 16 20 31 23 14 25 27 6 9 22 11 12 24 4 37 5 34 18 2 13 3 29 30 8 33 35 36 32 15 28 7 21 19 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.18 10 0.37 11 0.37 12 0.41 13 0.41 14 -0.14 16 0.31 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.8 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 0.28 3 -0.36 39 0.15 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.84 6 -0.62 7 -0.62 8 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 2 acceptor 1 3 acceptor 1 4 cation 3 5 6 13 cation 3 6 7 22 cation 6 14 18 19 24 25 26 rings 6 15 16 17 20 21 23 rings 6 4 5 8 9 10 11 rings 6 6 7 13 15 16 22 rings 28 0 0 0 0 0 0 0 1 1