PC-Compounds ::= { { id { id cid 5281811 }, 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 }, element { o, o, o, o, o, o, c, c, c, c, c, 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, 6, 6, 7, 7, 7, 8, 9, 9, 9, 11, 12, 12, 13, 14, 14, 15, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 22 }, aid2 { 8, 15, 13, 22, 11, 29, 10, 16, 30, 21, 34, 8, 10, 11, 14, 10, 12, 15, 13, 17, 18, 16, 16, 23, 24, 19, 25, 20, 26, 21, 27, 21, 28, 31, 32, 33 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, double, double, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -5304, 10, -4 }, { -46639, 10, -4 }, { -20966, 10, -4 }, { 4165, 10, -4 }, { -51765, 10, -4 }, { 66718, 10, -4 }, { -12591, 10, -4 }, { -15232, 10, -4 }, { 11871, 10, -4 }, { 1415, 10, -4 }, { -23117, 10, -4 }, { 2622, 10, -3 }, { -36289, 10, -4 }, { -28409, 10, -4 }, { 7701, 10, -4 }, { -38932, 10, -4 }, { 32556, 10, -4 }, { 33545, 10, -4 }, { 46156, 10, -4 }, { 47144, 10, -4 }, { 5345, 10, -3 }, { -51699, 10, -4 }, { -30487, 10, -4 }, { 14389, 10, -4 }, { 27008, 10, -4 }, { 28771, 10, -4 }, { 51014, 10, -4 }, { 52715, 10, -4 }, { -11493, 10, -4 }, { -57768, 10, -4 }, { -60099, 10, -4 }, { -55278, 10, -4 }, { -43998, 10, -4 }, { 70169, 10, -4 } }, y { { 22877, 10, -4 }, { -13525, 10, -4 }, { -22698, 10, -4 }, { -16605, 10, -4 }, { 13523, 10, -4 }, { -6724, 10, -4 }, { -158, 10, -4 }, { 13473, 10, -4 }, { 5754, 10, -4 }, { -476, 10, -3 }, { -9292, 10, -4 }, { 2483, 10, -4 }, { -4691, 10, -4 }, { 1805, 10, -3 }, { 1845, 10, -3 }, { 895, 10, -3 }, { -362, 10, -4 }, { 2222, 10, -4 }, { -3453, 10, -4 }, { -871, 10, -4 }, { -3709, 10, -4 }, { -18937, 10, -4 }, { 28673, 10, -4 }, { 26901, 10, -4 }, { -213, 10, -4 }, { 4404, 10, -4 }, { -5656, 10, -4 }, { -1037, 10, -4 }, { -24715, 10, -4 }, { 5976, 10, -4 }, { -25511, 10, -4 }, { -10979, 10, -4 }, { -2483, 10, -3 }, { -6439, 10, -4 } }, z { { 1253, 10, -4 }, { -2802, 10, -4 }, { -336, 10, -3 }, { -2788, 10, -4 }, { -238, 10, -4 }, { 898, 10, -4 }, { -107, 10, -3 }, { 222, 10, -4 }, { -23, 10, -4 }, { -1376, 10, -4 }, { -2096, 10, -4 }, { 22, 10, -3 }, { -1814, 10, -4 }, { 497, 10, -4 }, { 1167, 10, -4 }, { -521, 10, -4 }, { 12334, 10, -4 }, { -11668, 10, -4 }, { 1256, 10, -3 }, { -11441, 10, -4 }, { 673, 10, -4 }, { 9374, 10, -4 }, { 1501, 10, -4 }, { 2253, 10, -4 }, { 21685, 10, -4 }, { -21192, 10, -4 }, { 22027, 10, -4 }, { -2077, 10, -3 }, { -3067, 10, -4 }, { -1506, 10, -4 }, { 6968, 10, -4 }, { 15983, 10, -4 }, { 1445, 10, -3 }, { -8192, 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 "0050981300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 790316, 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 { 457, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 17774705534264989978", "10062212 137 18335135410296554559", "11045977 3 17988633108343264784", "11046707 91 18408603669115687057", "11315181 36 18259704514468604316", "11646440 116 17988651796162564849", "11963148 33 18336823194990475515", "12107183 9 17321532792280663880", "12236239 1 17967251992776783284", "12403259 415 17918269870492742864", "12403814 3 17603866659313431709", "13140716 1 18268992153913670161", "13288520 33 18411419513919891733", "13675066 3 17917989507501091864", "13862211 1 18340484560267747247", "14386348 63 17775568637359051710", "15042514 8 18268429229925932863", "15196674 1 18411418453163573105", "15788980 27 17822293465938819188", "17138139 8 17315066894762503619", "17349148 13 18259708903819581910", "17804303 29 18341893012987540721", "17844677 252 18343304790307583160", "1813 80 17531250526453721854", "18681886 176 18334858338394590712", "19141452 34 17561082561416146311", "200 152 16588023485676333828", "20028762 73 17987234624301198479", "20645477 70 14779537938869374544", "21033648 29 16988266608448511040", "21267235 1 18409735092572031475", "22182313 1 18058745610703727743", "2297311 6 18343309154257820444", "23175994 123 17132113541594507009", "23402539 116 18342451538944974589", "23522609 53 18047789076318322773", "23557571 272 18202287991860191788", "23559900 14 18272371980038836668", "23569914 152 12762427799200334035", "26918003 58 16630524038227324242", "3004659 81 18259988176200782316", "335352 9 18411416207549740493", "34797466 226 17917162701613966212", "4214541 1 18411136935136728876", "465052 167 18336273456155061123", "5104073 3 18340209686713793497", "5385378 56 18126857001933487683", "542803 24 17748828510144657716", "559249 180 18334290942184822891", "59755656 215 18342460288395263030", "67856867 119 18262240044861240132", "8863177 126 17753341056316267131" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41753, 10, -2 }, { 1267, 10, -2 }, { 193, 10, -2 }, { 93, 10, -2 }, { 698, 10, -2 }, { 13, 10, -2 }, { 7, 10, -2 }, { -38, 10, -1 }, { 87, 10, -2 }, { -259, 10, -2 }, { 9, 10, -2 }, { 89, 10, -2 }, { -12, 10, -2 }, { 6, 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 { 929782, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2221, 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, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.16", "10 0.47", "11 0.08", "12 0.03", "13 0.08", "14 -0.15", "15 -0.07", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.08", "22 0.28", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.45", "3 -0.53", "30 0.45", "34 0.45", "4 -0.57", "5 -0.53", "6 -0.53", "7 0.09", "8 0.08", "9 -0.01" } }, { 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 { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 1 7 8 9 10 15 rings", "6 12 17 18 19 20 21 rings", "6 7 8 11 13 14 16 rings" } } }, count { heavy-atom 22, 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 24 } } }