PC-Compounds ::= { { id { id cid 21275801 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { cl, cl, p, o, o, o, o, c, c, c, c, c, c, c, h, h, h, h, h }, charge { { aid 5, value -1 }, { aid 6, value -1 } } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13 }, aid2 { 10, 14, 4, 5, 6, 7, 9, 9, 10, 11, 15, 16, 12, 13, 17, 14, 18, 14, 19 }, order { single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -521, 10, -3 }, { -4934, 10, -3 }, { 33147, 10, -4 }, { 16695, 10, -4 }, { 3794, 10, -3 }, { 36438, 10, -4 }, { 36362, 10, -4 }, { -5635, 10, -4 }, { 8854, 10, -4 }, { -12769, 10, -4 }, { -12014, 10, -4 }, { -26283, 10, -4 }, { -25526, 10, -4 }, { -3266, 10, -3 }, { 11554, 10, -4 }, { 11269, 10, -4 }, { -6583, 10, -4 }, { -31866, 10, -4 }, { -30365, 10, -4 } }, y { { 25919, 10, -4 }, { -3917, 10, -4 }, { -1843, 10, -4 }, { -2055, 10, -4 }, { -3542, 10, -4 }, { -13667, 10, -4 }, { 11798, 10, -4 }, { -1152, 10, -4 }, { -676, 10, -4 }, { 10402, 10, -4 }, { -13556, 10, -4 }, { 955, 10, -3 }, { -14408, 10, -4 }, { -2855, 10, -4 }, { 8507, 10, -4 }, { -8909, 10, -4 }, { -22649, 10, -4 }, { 18551, 10, -4 }, { -2414, 10, -3 } }, z { { 1544, 10, -4 }, { -618, 10, -3 }, { -2132, 10, -4 }, { -3502, 10, -4 }, { -16518, 10, -4 }, { 6935, 10, -4 }, { 3902, 10, -4 }, { 4633, 10, -4 }, { 8271, 10, -4 }, { 1439, 10, -4 }, { 4473, 10, -4 }, { -1914, 10, -4 }, { 1121, 10, -4 }, { -2073, 10, -4 }, { 1357, 10, -3 }, { 15099, 10, -4 }, { 691, 10, -3 }, { -4402, 10, -4 }, { 1036, 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 "0144A49900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 334656, 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 { 25414, 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 { "10465860 71 18410019857113785501", "12032990 46 18411138069514451891", "12932764 1 18337122193727717506", "14911166 2 18336255817520474431", "14993402 34 18408599271527819583", "18186145 218 18412549790646380840", "187816 3 18333449841933755539", "20279233 1 18202004343567018050", "20645476 183 17530681039549876907", "20645477 70 17704358745179719974", "20871999 31 18408881815877846021", "21029758 11 18341887520193919553", "21119208 17 17603583023804419655", "21524375 3 17467357724837559048", "22213442 358 18268709596372936153", "228727 97 18113901533004768785", "23402539 116 18341040827088135949", "23557571 272 18272651234179903688", "23559900 14 18410007758786810144", "2748010 2 17974278031060672675", "5374978 207 18410283723004008192", "537710 114 18259987080477803941", "7364860 26 18055067933092621097", "8030462 33 18114474387701309690", "81228 2 18339656533137694713", "9709674 26 18340772537714401510" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27223, 10, -2 }, { 805, 10, -2 }, { 181, 10, -2 }, { 92, 10, -2 }, { 183, 10, -2 }, { 105, 10, -2 }, { -21, 10, -2 }, { -202, 10, -2 }, { -216, 10, -2 }, { -26, 10, -2 }, { 23, 10, -2 }, { 59, 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 "2012.01.18" }, value fval { 530317, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 167, 10, 0 } } } } }, 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, 5, 3, 7, 6, 8, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.18", "10 0.18", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.18", "17 0.15", "18 0.15", "19 0.15", "2 -0.18", "3 1.37", "4 -0.55", "5 -1.03", "6 -1.03", "7 -1.03", "8 -0.14", "9 0.42" } }, { 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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "4 3 5 6 7 anion", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 14, 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 } } }