PC-Compounds ::= { { id { id cid 7099 }, 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 { n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 16 }, aid2 { 6, 7, 13, 24, 25, 14, 26, 27, 6, 8, 9, 7, 8, 10, 11, 12, 17, 15, 18, 16, 19, 13, 20, 14, 21, 15, 16, 22, 23 }, order { double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, 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 }, conformers { { x { { 0, 10, 0 }, { -48028, 10, -4 }, { 48029, 10, -4 }, { -12147, 10, -4 }, { 12147, 10, -4 }, { -11672, 10, -4 }, { 11671, 10, -4 }, { 0, 10, 0 }, { -245, 10, -2 }, { 245, 10, -2 }, { -23732, 10, -4 }, { 23731, 10, -4 }, { -36026, 10, -4 }, { 36025, 10, -4 }, { -36415, 10, -4 }, { 36416, 10, -4 }, { 0, 10, 0 }, { -24898, 10, -4 }, { 24899, 10, -4 }, { -23552, 10, -4 }, { 2355, 10, -3 }, { -45884, 10, -4 }, { 45885, 10, -4 }, { -4774, 10, -3 }, { -56934, 10, -4 }, { 47743, 10, -4 }, { 56933, 10, -4 } }, y { { 11785, 10, -4 }, { 1279, 10, -3 }, { 12788, 10, -4 }, { -8984, 10, -4 }, { -8985, 10, -4 }, { 5058, 10, -4 }, { 5059, 10, -4 }, { -15916, 10, -4 }, { -15694, 10, -4 }, { -15694, 10, -4 }, { 12017, 10, -4 }, { 12018, 10, -4 }, { 5381, 10, -4 }, { 5382, 10, -4 }, { -8503, 10, -4 }, { -8502, 10, -4 }, { -26809, 10, -4 }, { -26565, 10, -4 }, { -26564, 10, -4 }, { 22912, 10, -4 }, { 22912, 10, -4 }, { -13832, 10, -4 }, { -1383, 10, -3 }, { 22898, 10, -4 }, { 7998, 10, -4 }, { 22897, 10, -4 }, { 7993, 10, -4 } }, z { { -1, 10, -4 }, { 3, 10, -4 }, { 3, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { -2, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { -2, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { 3, 10, -4 }, { -2, 10, -4 }, { 0, 10, 0 }, { 3, 10, -4 }, { 3, 10, -4 }, { -4, 10, -4 }, { -2, 10, -4 }, { -8, 10, -4 }, { -5, 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 "00001BBB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 700592, 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 { 40656, 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 18333726910479826933", "10608611 8 18410571786128435936", "10616163 171 18339926038035425862", "10967382 1 18338797818861456838", "11132069 177 18410289215940118785", "11471102 20 18411979139747928574", "11543360 7 15769765896728700877", "13214271 11 18410572928858742727", "13221675 6 18410573989446600322", "13380535 76 18410575088958461959", "13675066 3 18113344093821299203", "14144814 61 18410575076115446410", "14325111 11 18410855464428410336", "14897335 6 18411417310570059310", "15196674 1 18410575088958260583", "15219456 202 18411703179319555703", "15375358 24 18411136935110387554", "15442244 35 18195246607489634642", "15536298 74 18342176652891324230", "15775835 57 18410577287981340739", "16945 1 18411418371432165187", "18186145 218 18040150695429106782", "200 152 17989200460901531471", "20510252 161 18272092681892964721", "20645477 70 18271243820156400263", "21267235 1 18410865360028253283", "21501502 16 18410852165893812838", "23402539 116 18272081716783292708", "23402655 69 18343580733123440021", "23463225 33 18408322176921995614", "23559900 14 18341892962001723578", "2748010 2 18410578387503739047", "296302 2 18410857672041600495", "3312278 4 18413110584468138915", "335352 9 18266458706939577598", "34934 24 18410568491888344514", "3545911 37 18410858758663097116", "474 4 17386856182683696300", "4990 188 18060149734476132492", "5104073 3 18409448085250027162", "53812653 166 18342172293346505696", "69090 78 18341608205342860359", "7364860 26 18269274569525550918", "77779 3 18410857663446534054", "9709674 26 18411425033032566558" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31433, 10, -2 }, { 822, 10, -2 }, { 178, 10, -2 }, { 6, 10, -1 }, { 0, 10, 0 }, { 24, 10, -2 }, { 0, 10, 0 }, { -237, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 2, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 711838, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 164, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 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 { "25", "1 -0.62", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.1", "14 0.1", "15 -0.15", "16 -0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.9", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.4", "25 0.4", "26 0.4", "27 0.4", "3 -0.9", "6 0.31", "7 0.31", "8 -0.15", "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 { 0, 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 { "8", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 cation", "1 3 donor", "6 1 4 5 6 7 8 rings", "6 4 6 9 11 13 15 rings", "6 5 7 10 12 14 16 rings" } } }, count { heavy-atom 16, 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 10 } } }