PC-Compound ::= { id { id cid 4659569 }, 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 }, element { o, o, o, o, o, n, 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 }, charge { { aid 4, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 16, 16, 18, 19, 20, 20, 20 }, aid2 { 9, 13, 30, 17, 31, 6, 6, 12, 9, 10, 11, 9, 15, 16, 12, 21, 13, 22, 17, 17, 18, 19, 20, 18, 23, 19, 24, 25, 26, 27, 28, 29 }, order { double, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, double, single, single, single, 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 }, conformers { { x { { 9774, 10, -4 }, { -26151, 10, -4 }, { -41665, 10, -4 }, { -27562, 10, -4 }, { -43612, 10, -4 }, { -32267, 10, -4 }, { -4428, 10, -4 }, { 21154, 10, -4 }, { 9102, 10, -4 }, { -11849, 10, -4 }, { -8914, 10, -4 }, { -24478, 10, -4 }, { -21544, 10, -4 }, { 44275, 10, -4 }, { 20333, 10, -4 }, { 33534, 10, -4 }, { -29326, 10, -4 }, { 31894, 10, -4 }, { 45095, 10, -4 }, { 56635, 10, -4 }, { -7765, 10, -4 }, { -2835, 10, -4 }, { 10911, 10, -4 }, { 34446, 10, -4 }, { 31133, 10, -4 }, { 54686, 10, -4 }, { 64101, 10, -4 }, { 54472, 10, -4 }, { 60981, 10, -4 }, { -32938, 10, -4 }, { -45072, 10, -4 } }, y { { 7272, 10, -4 }, { 28978, 10, -4 }, { 6166, 10, -4 }, { -28526, 10, -4 }, { -17694, 10, -4 }, { -18045, 10, -4 }, { 5106, 10, -4 }, { 1659, 10, -4 }, { 477, 10, -3 }, { -647, 10, -3 }, { 16983, 10, -4 }, { -6151, 10, -4 }, { 17301, 10, -4 }, { -4301, 10, -4 }, { -1152, 10, -4 }, { 149, 10, -3 }, { 5733, 10, -4 }, { -4133, 10, -4 }, { -149, 10, -3 }, { -7497, 10, -4 }, { -15551, 10, -4 }, { 25978, 10, -4 }, { -1128, 10, -4 }, { 3648, 10, -4 }, { -6291, 10, -4 }, { -1573, 10, -4 }, { -1239, 10, -3 }, { -14353, 10, -4 }, { 1675, 10, -4 }, { 27073, 10, -4 }, { 15254, 10, -4 } }, z { { 25337, 10, -4 }, { -9622, 10, -4 }, { -10593, 10, -4 }, { 5331, 10, -4 }, { -5012, 10, -4 }, { 313, 10, -4 }, { 6879, 10, -4 }, { 5689, 10, -4 }, { 13211, 10, -4 }, { 6595, 10, -4 }, { 1587, 10, -4 }, { 681, 10, -4 }, { -4327, 10, -4 }, { -8739, 10, -4 }, { -7948, 10, -4 }, { 12113, 10, -4 }, { -478, 10, -3 }, { -15161, 10, -4 }, { 4899, 10, -4 }, { -16453, 10, -4 }, { 10947, 10, -4 }, { 1954, 10, -4 }, { -13343, 10, -4 }, { 22726, 10, -4 }, { -25786, 10, -4 }, { 1001, 10, -3 }, { -10105, 10, -4 }, { -24717, 10, -4 }, { -20549, 10, -4 }, { -16299, 10, -4 }, { -1034, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0047197100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 718582, 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 { 40681, 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 { "11089746 13 17385732409392079964", "11543360 7 18334585654936327804", "11582403 64 15969818640273935025", "11640471 11 17096082472395379101", "11796584 16 18268712698020442582", "12173636 292 17974554819859454749", "12236239 1 17240199902491428328", "12363563 72 17203613662094215562", "12553582 1 18188203333913722795", "12670546 177 18409175428395198996", "12714826 92 18343306980487475474", "13296908 3 17704353260384844936", "13544653 18 17132116836097906864", "14251764 30 17825405213101296051", "14386348 63 17846499235846357942", "15961568 22 18116707607682742892", "16752209 62 18114444735241959899", "17870717 6 18412551985169045014", "18186145 218 18271808991124514536", "19141452 34 17845936359440611527", "193927 3 16988575567701579206", "19862831 5 17167858681771878146", "20300324 65 18113343015647533372", "20325693 3 18334581222187082983", "20645477 70 17131819968058660024", "20693207 138 18202003256903200064", "20871999 31 18409451366610425629", "21065201 7 18410569557631012890", "21713013 43 18272375265245349188", "21756936 100 17023483940475587632", "22094290 60 18335138708667836187", "22393880 68 18338240350083241398", "22620623 9 18412258428807955213", "231179 274 12901547957864635188", "23175994 123 17489868232556339032", "23402539 116 17167867456864791708", "23402655 69 17240203197179666156", "23526113 38 17846204553839781904", "23557571 272 18340760524753996616", "23559900 14 18412822491384785328", "23598291 2 17241591841336386386", "2748010 2 17975109231781465857", "2838139 119 14925323246210491335", "3082319 5 17603586335319052946", "312425 83 18043268855182549406", "474 4 15936415511650310920", "4921388 177 18339933635858354913", "5104073 3 16629970911307727874", "6049 1 18130781291343972040", "77492 1 17240473676739561624" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37726, 10, -2 }, { 978, 10, -2 }, { 199, 10, -2 }, { 156, 10, -2 }, { 672, 10, -2 }, { 26, 10, -2 }, { -36, 10, -2 }, { 347, 10, -2 }, { 426, 10, -2 }, { -329, 10, -2 }, { 19, 10, -2 }, { 12, 10, -1 }, { -29, 10, -2 }, { 146, 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 { 825203, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2048, 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, 4, 6, 3, 5, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "28", "1 -0.57", "10 -0.15", "11 -0.15", "12 0.13", "13 0.08", "14 -0.14", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.53", "20 0.14", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.53", "30 0.45", "31 0.45", "4 -0.52", "5 -0.52", "6 0.91", "7 0.09", "8 0.09", "9 0.4" } }, { 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 { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "8", "1 1 acceptor", "1 2 donor", "1 3 donor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "6 7 10 11 12 13 17 rings", "6 8 14 15 16 18 19 rings" } } }, count { heavy-atom 20, 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 15 } }