PC-Compounds ::= { { id { id cid 6875112 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 }, element { s, s, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 5, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 16, 17, 18, 18, 19, 20 }, aid2 { 3, 4, 7, 10, 19, 20, 9, 9, 8, 25, 17, 13, 11, 12, 14, 21, 15, 22, 14, 15, 23, 24, 17, 18, 19, 26, 20, 27, 28, 29 }, order { double, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 8, ltop -1, lbottom 7, right 17, rtop 16, rbottom 26, parity same, type planar } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 }, conformers { { x { { -3724, 10, -4 }, { 549, 10, -2 }, { -10118, 10, -4 }, { -161, 10, -4 }, { -46482, 10, -4 }, { -37923, 10, -4 }, { 10258, 10, -4 }, { 17129, 10, -4 }, { -38632, 10, -4 }, { -13959, 10, -4 }, { -22755, 10, -4 }, { -13337, 10, -4 }, { -30305, 10, -4 }, { -30928, 10, -4 }, { -2151, 10, -3 }, { 35992, 10, -4 }, { 27741, 10, -4 }, { 33508, 10, -4 }, { 47233, 10, -4 }, { 43074, 10, -4 }, { -23354, 10, -4 }, { -6521, 10, -4 }, { -37647, 10, -4 }, { -20746, 10, -4 }, { 11241, 10, -4 }, { 30949, 10, -4 }, { 25212, 10, -4 }, { 51414, 10, -4 }, { 43682, 10, -4 } }, y { { -26888, 10, -4 }, { 21399, 10, -4 }, { -37691, 10, -4 }, { -28903, 10, -4 }, { 22181, 10, -4 }, { 30008, 10, -4 }, { -21969, 10, -4 }, { -10354, 10, -4 }, { 21187, 10, -4 }, { -12792, 10, -4 }, { -11465, 10, -4 }, { -2859, 10, -4 }, { 973, 10, -3 }, { -202, 10, -4 }, { 8403, 10, -4 }, { 4198, 10, -4 }, { -7179, 10, -4 }, { 12866, 10, -4 }, { 7594, 10, -4 }, { 22736, 10, -4 }, { -19041, 10, -4 }, { -3662, 10, -4 }, { 503, 10, -4 }, { 15947, 10, -4 }, { -23984, 10, -4 }, { -13031, 10, -4 }, { 12073, 10, -4 }, { 2741, 10, -4 }, { 30665, 10, -4 } }, z { { 2822, 10, -4 }, { -374, 10, -3 }, { -4572, 10, -4 }, { 1681, 10, -3 }, { -11063, 10, -4 }, { 7576, 10, -4 }, { -5657, 10, -4 }, { -277, 10, -4 }, { -1322, 10, -4 }, { 1609, 10, -4 }, { -9135, 10, -4 }, { 1138, 10, -3 }, { -336, 10, -4 }, { -10109, 10, -4 }, { 10408, 10, -4 }, { -3294, 10, -4 }, { -695, 10, -3 }, { 7639, 10, -4 }, { -10359, 10, -4 }, { 857, 10, -3 }, { -16897, 10, -4 }, { 19803, 10, -4 }, { -18625, 10, -4 }, { 18197, 10, -4 }, { -15681, 10, -4 }, { -15765, 10, -4 }, { 14552, 10, -4 }, { -19073, 10, -4 }, { 15891, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0068E7E800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 300675, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45773, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10498660 4 18343582958254492664", "10615611 76 17097792406967654804", "10937287 8 18411134693379954911", "11045515 52 17480291709717378054", "11370993 70 18412542119803433884", "12107183 9 18262786382033673850", "12173636 292 18411417336551158839", "12500047 106 18411140272837955844", "12788726 201 18045490078402186074", "12892183 10 12540708023662712734", "13103583 49 11675157012589738653", "13590594 115 17187578139396055410", "14123255 52 18410857633386927328", "14142880 1 18114459054462601303", "14251731 5 9511458926950234908", "14251764 75 18270411472917424009", "14468879 13 18261399931355067249", "14848178 96 18410854317894214732", "15422964 175 9078815360522183311", "17780758 139 12035712237657585028", "17834072 32 18410578383567643172", "20645477 56 18270133429724551314", "21401589 2 18336273409036703705", "22182937 141 18340778138113729290", "22749437 52 18268431403078657532", "23559900 14 18059292055330276222", "27216 239 18188499089054993883", "341906 21 18194672890675636192", "394222 165 18191016812091026147", "4028521 119 18273216430274321268", "43658 37 18338232661600748549", "474 4 18264767662493417459", "5048184 11 18410857659436617752", "526903 126 18342738528791509923", "56633871 153 10953461812735357033", "7097593 13 10738443517908943147", "7808743 9 18336548338937221172", "84936 182 18269834211915771938", "9981440 41 18340198700293198466" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38087, 10, -2 }, { 1042, 10, -2 }, { 383, 10, -2 }, { 12, 10, -1 }, { 1065, 10, -2 }, { 129, 10, -2 }, { -16, 10, -2 }, { -1101, 10, -2 }, { 213, 10, -2 }, { -329, 10, -2 }, { -43, 10, -2 }, { -2, 10, -1 }, { 6, 10, -2 }, { 49, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 782574, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2202, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 22, 14, 19, 6, 10, 21, 17, 11, 12, 16, 13, 7, 20, 2, 9, 3, 4, 8, 5, 15, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 1.45", "10 -0.01", "11 -0.15", "12 -0.15", "13 0.13", "14 -0.15", "15 -0.15", "16 -0.09", "17 0.48", "18 -0.15", "19 -0.11", "2 -0.08", "20 -0.11", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.42", "26 0.06", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "4 -0.65", "5 -0.52", "6 -0.52", "7 -0.58", "8 -0.43", "9 0.91" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "5 2 16 18 19 20 rings", "6 10 11 12 13 14 15 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }