PC-Compounds ::= { { id { id cid 9796068 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { i, o, o, o, n, n, c, c, c, c, c, c, c, h, h, h, h, h }, charge { { aid 3, value -1 }, { aid 5, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 12 }, aid2 { 11, 13, 5, 5, 8, 13, 17, 18, 9, 10, 13, 9, 11, 14, 12, 15, 12, 16 }, order { single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, 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 }, conformers { { x { { -31443, 10, -4 }, { 30071, 10, -4 }, { -17571, 10, -4 }, { -32208, 10, -4 }, { -20387, 10, -4 }, { 38037, 10, -4 }, { 14046, 10, -4 }, { -9775, 10, -4 }, { 3303, 10, -4 }, { 11714, 10, -4 }, { -12107, 10, -4 }, { -1362, 10, -4 }, { 27682, 10, -4 }, { 5335, 10, -4 }, { 19555, 10, -4 }, { -2928, 10, -4 }, { 36998, 10, -4 }, { 47647, 10, -4 } }, y { { -19368, 10, -4 }, { 15739, 10, -4 }, { 24224, 10, -4 }, { 7863, 10, -4 }, { 12016, 10, -4 }, { -5763, 10, -4 }, { -152, 10, -3 }, { 2523, 10, -4 }, { 7378, 10, -4 }, { -15271, 10, -4 }, { -1123, 10, -3 }, { -20126, 10, -4 }, { 3537, 10, -4 }, { 18061, 10, -4 }, { -22746, 10, -4 }, { -30886, 10, -4 }, { -15826, 10, -4 }, { -2487, 10, -4 } }, z { { 37, 10, -4 }, { 112, 10, -4 }, { -28, 10, -4 }, { 3, 10, -4 }, { -9, 10, -4 }, { -29, 10, -4 }, { -27, 10, -4 }, { -6, 10, -4 }, { -25, 10, -4 }, { -9, 10, -4 }, { 11, 10, -4 }, { 9, 10, -4 }, { -38, 10, -4 }, { -4, 10, -3 }, { -4, 10, -4 }, { 22, 10, -4 }, { -103, 10, -4 }, { 34, 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 "009579E400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 55649, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35602, 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 { "10608611 8 18412824698628716792", "10967382 1 18266740177615792423", "11132069 177 18341327872605742043", "11206711 2 18410855507583961447", "12032990 46 18265619973010261779", "12932764 1 17385996248457456734", "13380535 21 18341343179843077327", "13380535 76 18339077090609966263", "14325111 11 18410574011179724256", "14614273 12 18260539005471651359", "15775835 57 18410579452650158752", "16945 1 18266459793655954343", "193761 8 18266458702771509219", "20510252 161 18342459295740300736", "20871998 184 18272655692165929591", "21501502 16 18409727322554375267", "21524375 3 18337107848004179138", "2334 1 18338516455548595142", "23402539 116 18270389632813064223", "23402655 69 18269540686247207669", "23463225 33 18334854996298273682", "23559900 14 18343862208959915600", "25610 137 18264489666471871455", "2748010 2 18411699919418090727", "6333449 129 18412543219351725111", "7364860 26 18125159325293353838" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2519, 10, -1 }, { 549, 10, -2 }, { 232, 10, -2 }, { 61, 10, -2 }, { 171, 10, -2 }, { 62, 10, -2 }, { 0, 10, 0 }, { -55, 10, -2 }, { 1, 10, -2 }, { -137, 10, -2 }, { 0, 10, 0 }, { -1, 10, -1 }, { -8, 10, -2 }, { 1, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 512774, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1505, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.08", "10 -0.15", "11 0.08", "12 -0.15", "13 0.54", "14 0.15", "15 0.15", "16 0.15", "17 0.37", "18 0.37", "2 -0.57", "3 -0.52", "4 -0.52", "5 0.91", "6 -0.8", "7 0.09", "8 0.13", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 2, 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 { "7", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 6 donor", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 13, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }