PC-Compounds ::= { { id { id cid 5317238 }, 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 }, element { o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 12, 12, 13, 13, 13, 15, 15, 15 }, aid2 { 13, 14, 8, 26, 9, 27, 14, 6, 7, 10, 8, 16, 11, 17, 9, 11, 12, 18, 19, 14, 20, 15, 21, 22, 23, 24, 25 }, order { single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 5, lbottom 18, right 12, rtop 20, rbottom 14, parity opposite, 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 }, conformers { { x { { 37738, 10, -4 }, { -43257, 10, -4 }, { -48699, 10, -4 }, { 30976, 10, -4 }, { -9576, 10, -4 }, { -20001, 10, -4 }, { -1231, 10, -3 }, { -3316, 10, -3 }, { -35892, 10, -4 }, { 4144, 10, -4 }, { -25467, 10, -4 }, { 1516, 10, -3 }, { 51452, 10, -4 }, { 28636, 10, -4 }, { 60257, 10, -4 }, { -17996, 10, -4 }, { -4546, 10, -4 }, { 5298, 10, -4 }, { -27466, 10, -4 }, { 14679, 10, -4 }, { 53221, 10, -4 }, { 53729, 10, -4 }, { 70834, 10, -4 }, { 58469, 10, -4 }, { 57967, 10, -4 }, { -51664, 10, -4 }, { -48666, 10, -4 } }, y { { 4519, 10, -4 }, { -15442, 10, -4 }, { 11659, 10, -4 }, { -17061, 10, -4 }, { -21, 10, -2 }, { -1112, 10, -3 }, { 11501, 10, -4 }, { -6539, 10, -4 }, { 7061, 10, -4 }, { -6872, 10, -4 }, { 1608, 10, -3 }, { 749, 10, -4 }, { 443, 10, -4 }, { -5322, 10, -4 }, { 12441, 10, -4 }, { -21749, 10, -4 }, { 1886, 10, -3 }, { -17495, 10, -4 }, { 26696, 10, -4 }, { 11328, 10, -4 }, { -7278, 10, -4 }, { -3605, 10, -4 }, { 9678, 10, -4 }, { 20323, 10, -4 }, { 16711, 10, -4 }, { -10545, 10, -4 }, { 21308, 10, -4 } }, z { { 1304, 10, -4 }, { 3628, 10, -4 }, { 721, 10, -4 }, { -3421, 10, -4 }, { -1258, 10, -4 }, { 871, 10, -4 }, { -2721, 10, -4 }, { 1537, 10, -4 }, { 75, 10, -4 }, { -1964, 10, -4 }, { -2056, 10, -4 }, { -16, 10, -3 }, { 848, 10, -4 }, { -1025, 10, -4 }, { 3623, 10, -4 }, { 204, 10, -3 }, { -4595, 10, -4 }, { -401, 10, -3 }, { -3254, 10, -4 }, { 2161, 10, -4 }, { 8418, 10, -4 }, { -9076, 10, -4 }, { 335, 10, -3 }, { -3765, 10, -4 }, { 13443, 10, -4 }, { 3806, 10, -4 }, { -499, 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 "0051227600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 329292, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20301, 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 { "10014705 185 18260545598167537157", "11128504 68 14405181807454177032", "11132069 177 18260271815392649685", "11401426 45 18114179726969226541", "13214271 11 18413387640234705999", "13897977 58 18410575097669508036", "14123238 8 18408040728020933346", "15048467 5 18201721730276385129", "15196674 1 18410575059036050742", "15501527 16 18413390933978996552", "18522853 276 18409167705753947540", "200 152 17632289065172041661", "20510252 161 18341897350962291849", "20645477 56 18410011022339677141", "20645477 70 17631454471385647246", "21637258 2 15285939017237006737", "22485316 2 18409448063775306643", "23272321 79 18336265747263563420", "23402539 116 18261386771448586958", "23402655 69 18060417997822255860", "23557571 272 18271816743202821502", "23559900 14 18339923706400693622", "2916195 48 18271799177388175632", "300161 21 18261105253516772517", "3545911 37 18410857638167256356", "4214541 1 18409730638479650060", "42788 4 18411418427952444848", "449060 50 18411136927053079740", "5104073 3 18336549317672586434", "542803 24 14764630819874606410", "77779 3 18411139100185270478", "9709674 26 18409175402240792630" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 28522, 10, -2 }, { 1196, 10, -2 }, { 155, 10, -2 }, { 63, 10, -2 }, { 1228, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { 269, 10, -2 }, { 144, 10, -2 }, { -69, 10, -2 }, { -2, 10, -2 }, { 4, 10, -2 }, { 0, 10, 0 }, { 52, 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 { 588367, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1638, 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 "2012.02.08" }, value ivec { 1, 15, 22, 13, 25, 3, 20, 2, 19, 10, 14, 4, 18, 6, 17, 21, 24, 9, 16, 5, 7, 11, 8, 12, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.43", "10 -0.18", "11 -0.15", "12 -0.14", "13 0.28", "14 0.71", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.53", "20 0.15", "26 0.45", "27 0.45", "3 -0.53", "4 -0.57", "5 0.03", "6 -0.15", "7 -0.15", "8 0.08", "9 0.08" } }, { 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 { 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 { "4", "1 2 donor", "1 3 donor", "1 4 acceptor", "6 5 6 7 8 9 11 rings" } } }, count { heavy-atom 15, 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 10 } } }