PC-Compounds ::= { { id { id cid 62329 }, 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, 30, 31, 32, 33, 34, 35, 36 }, element { o, o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value -1 }, { aid 2, value -1 }, { aid 5, value -1 }, { aid 7, value 1 }, { aid 8, value 1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 10, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 20, 20, 20, 21, 21, 21 }, aid2 { 7, 8, 7, 8, 9, 9, 12, 13, 19, 11, 14, 15, 16, 12, 13, 17, 18, 22, 23, 24, 25, 26, 27, 28, 29, 30, 19, 20, 19, 21, 31, 32, 33, 34, 35, 36 }, order { single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, 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, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { -1209, 10, -3 }, { -12132, 10, -4 }, { -12089, 10, -4 }, { -12141, 10, -4 }, { 39223, 10, -4 }, { 39234, 10, -4 }, { -9082, 10, -4 }, { -9122, 10, -4 }, { 33204, 10, -4 }, { -24326, 10, -4 }, { -8949, 10, -4 }, { -1964, 10, -4 }, { -1985, 10, -4 }, { -29507, 10, -4 }, { -29521, 10, -4 }, { -30591, 10, -4 }, { 11984, 10, -4 }, { 11965, 10, -4 }, { 18949, 10, -4 }, { 19488, 10, -4 }, { 19453, 10, -4 }, { -3905, 10, -3 }, { -31912, 10, -4 }, { -22656, 10, -4 }, { -39064, 10, -4 }, { -22678, 10, -4 }, { -31934, 10, -4 }, { -4152, 10, -3 }, { -30291, 10, -4 }, { -30299, 10, -4 }, { 16798, 10, -4 }, { 17064, 10, -4 }, { 30368, 10, -4 }, { 25855, 10, -4 }, { 1317, 10, -3 }, { 25699, 10, -4 } }, y { { -29625, 10, -4 }, { 29668, 10, -4 }, { -29638, 10, -4 }, { 29643, 10, -4 }, { 51, 10, -4 }, { 47, 10, -4 }, { -2441, 10, -3 }, { 24439, 10, -4 }, { 46, 10, -4 }, { -1, 10, -4 }, { 15, 10, -4 }, { -1206, 10, -3 }, { 121, 10, -2 }, { -7274, 10, -4 }, { -73, 10, -2 }, { 14128, 10, -4 }, { -12049, 10, -4 }, { 1211, 10, -3 }, { 37, 10, -4 }, { -25029, 10, -4 }, { 25101, 10, -4 }, { -2989, 10, -4 }, { -17807, 10, -4 }, { -6311, 10, -4 }, { -3016, 10, -4 }, { -6357, 10, -4 }, { -17828, 10, -4 }, { 12269, 10, -4 }, { 19564, 10, -4 }, { 19543, 10, -4 }, { -30945, 10, -4 }, { -30765, 10, -4 }, { -2406, 10, -3 }, { 25765, 10, -4 }, { 34037, 10, -4 }, { 25836, 10, -4 } }, z { { -10984, 10, -4 }, { 10961, 10, -4 }, { 10968, 10, -4 }, { -10991, 10, -4 }, { 10983, 10, -4 }, { -10969, 10, -4 }, { -5, 10, -4 }, { -11, 10, -4 }, { 4, 10, -4 }, { 1, 10, -3 }, { 3, 10, -4 }, { 2, 10, -4 }, { 1, 10, -4 }, { 12606, 10, -4 }, { -12566, 10, -4 }, { -2, 10, -4 }, { -1, 10, -4 }, { -2, 10, -4 }, { -4, 10, -4 }, { -9, 10, -4 }, { 5, 10, -4 }, { 15948, 10, -4 }, { 11019, 10, -4 }, { 2111, 10, -3 }, { -1591, 10, -3 }, { -21078, 10, -4 }, { -10951, 10, -4 }, { 4, 10, -4 }, { 9436, 10, -4 }, { -9453, 10, -4 }, { 8813, 10, -4 }, { -9025, 10, -4 }, { 185, 10, -4 }, { -8862, 10, -4 }, { -97, 10, -4 }, { 8978, 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 "0000F37900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1365517, 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 { 5607, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10411042 1 17978229692704572006", "10967382 1 18266458711181589061", "11132069 177 18272928332304994464", "11578080 2 17272819153188029809", "12553582 1 18410577309767394110", "13027679 85 18267028438878408989", "13140716 1 18266741474975504098", "13172582 1 18339930410490844657", "14178342 30 18053375509766793584", "14614273 12 18044654192088155597", "14790565 3 18266481899795364608", "15042514 8 18409450310112196690", "15309172 13 18341055120665359571", "16752209 62 18263629710850254876", "16945 1 18410573998305469318", "193761 8 17834114525754619969", "19591789 44 18338528550271829499", "20510252 161 18343581807134581936", "21501502 16 18122908616353362752", "22182313 1 18195810657028387422", "2334 1 17906452478257025234", "23402539 116 18341880892484063734", "23419403 2 15810224420222452203", "23493267 7 17603299341283194665", "23559900 14 18128262191306532510", "2748010 2 18123190100083486438", "589210 1 17761772858411276909", "7364860 26 17477199436253230230", "81228 2 18411418423240889256" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38201, 10, -2 }, { 506, 10, -2 }, { 357, 10, -2 }, { 102, 10, -2 }, { 284, 10, -2 }, { 13, 10, -2 }, { 0, 10, 0 }, { 4, 10, -2 }, { 0, 10, 0 }, { -93, 10, -2 }, { 0, 10, 0 }, { -36, 10, -2 }, { -12, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 81288, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2155, 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 } } } } }, 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 -0.52", "10 0.14", "11 -0.14", "12 0.13", "13 0.13", "17 -0.14", "18 -0.14", "19 0.13", "2 -0.52", "20 0.14", "21 0.14", "3 -0.52", "4 -0.52", "5 -0.52", "6 -0.52", "7 0.91", "8 0.91", "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 { 4, 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 { "11", "1 1 acceptor", "1 1 anion", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "4 10 14 15 16 hydrophobe", "6 11 12 13 17 18 19 rings" } } }, count { heavy-atom 21, 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 1 } } }