PC-Compounds ::= { { id { id cid 4183496 }, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, element { cl, cl, o, o, o, o, o, o, n, n, n, n, n, c, c, c, 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 }, charge { { aid 5, value -1 }, { aid 7, value -1 }, { aid 12, value 1 }, { aid 13, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 15, 16, 17, 20, 20, 21, 21, 22, 23, 24, 25, 26, 26, 27, 27, 28, 29, 29, 30, 31, 31, 32 }, aid2 { 22, 23, 18, 19, 12, 12, 13, 13, 16, 18, 35, 17, 19, 36, 16, 17, 24, 25, 18, 20, 22, 19, 21, 23, 26, 27, 24, 33, 25, 34, 29, 31, 30, 32, 28, 37, 28, 38, 39, 30, 40, 41, 32, 42, 43 }, order { single, single, double, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, double, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 46092, 10, -4 }, { -45978, 10, -4 }, { 36753, 10, -4 }, { -36963, 10, -4 }, { 76894, 10, -4 }, { 62061, 10, -4 }, { -76737, 10, -4 }, { -61963, 10, -4 }, { 23512, 10, -4 }, { -23686, 10, -4 }, { -87, 10, -4 }, { 67274, 10, -4 }, { -67148, 10, -4 }, { 46404, 10, -4 }, { -46541, 10, -4 }, { 1138, 10, -3 }, { -11565, 10, -4 }, { 35247, 10, -4 }, { -35198, 10, -4 }, { 51446, 10, -4 }, { -51358, 10, -4 }, { 52036, 10, -4 }, { -51918, 10, -4 }, { 62123, 10, -4 }, { -62, 10, -1 }, { 1188, 10, -3 }, { -12128, 10, -4 }, { -136, 10, -4 }, { 62712, 10, -4 }, { 67756, 10, -4 }, { -6256, 10, -3 }, { -67601, 10, -4 }, { 46969, 10, -4 }, { -46884, 10, -4 }, { 22965, 10, -4 }, { -23167, 10, -4 }, { 21077, 10, -4 }, { -21339, 10, -4 }, { -154, 10, -4 }, { 67212, 10, -4 }, { 76082, 10, -4 }, { -67037, 10, -4 }, { -75901, 10, -4 } }, y { { 34521, 10, -4 }, { -34523, 10, -4 }, { 13861, 10, -4 }, { -1371, 10, -3 }, { -19587, 10, -4 }, { -29222, 10, -4 }, { 19411, 10, -4 }, { 29142, 10, -4 }, { 147, 10, -3 }, { -1404, 10, -4 }, { 34, 10, -4 }, { -1895, 10, -3 }, { 18833, 10, -4 }, { 7275, 10, -4 }, { -7261, 10, -4 }, { 755, 10, -4 }, { -646, 10, -4 }, { 7804, 10, -4 }, { -7729, 10, -4 }, { -5244, 10, -4 }, { 5223, 10, -4 }, { 18835, 10, -4 }, { -18868, 10, -4 }, { -6204, 10, -4 }, { 6116, 10, -4 }, { 825, 10, -4 }, { -639, 10, -4 }, { 112, 10, -4 }, { 17874, 10, -4 }, { 5354, 10, -4 }, { -17974, 10, -4 }, { -5482, 10, -4 }, { -14148, 10, -4 }, { 14121, 10, -4 }, { -1209, 10, -4 }, { 1182, 10, -4 }, { 949, 10, -4 }, { -721, 10, -4 }, { 145, 10, -4 }, { 26787, 10, -4 }, { 4989, 10, -4 }, { -26919, 10, -4 }, { -5169, 10, -4 } }, z { { 383, 10, -4 }, { 136, 10, -4 }, { -21008, 10, -4 }, { -2097, 10, -3 }, { 23116, 10, -4 }, { 10114, 10, -4 }, { 23334, 10, -4 }, { 10336, 10, -4 }, { -6046, 10, -4 }, { -5975, 10, -4 }, { -5826, 10, -4 }, { 15087, 10, -4 }, { 15263, 10, -4 }, { -926, 10, -4 }, { -809, 10, -4 }, { -12963, 10, -4 }, { -12934, 10, -4 }, { -10295, 10, -4 }, { -10414, 10, -4 }, { 2594, 10, -4 }, { 2621, 10, -4 }, { 4479, 10, -4 }, { 4356, 10, -4 }, { 11519, 10, -4 }, { 11595, 10, -4 }, { -26816, 10, -4 }, { -26779, 10, -4 }, { -33778, 10, -4 }, { 13405, 10, -4 }, { 16925, 10, -4 }, { 13329, 10, -4 }, { 16949, 10, -4 }, { -1774, 10, -4 }, { -1735, 10, -4 }, { 3754, 10, -4 }, { 3849, 10, -4 }, { -32535, 10, -4 }, { -32476, 10, -4 }, { -44637, 10, -4 }, { 17704, 10, -4 }, { 23904, 10, -4 }, { 17589, 10, -4 }, { 23962, 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 "003FD5C800000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1166087, 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 { 66137, 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 { "10 15 17775010132401337053", "10554248 39 14476693965751172652", "10883706 89 18270683048051805246", "11062273 23 16010696219056899965", "11475781 23 13830130611819787556", "12342043 65 17676754402426936492", "12422481 6 18040712588884260486", "13008946 62 17172669196681246860", "13533116 47 18187080689844979344", "13553643 44 16950568722952060090", "13782708 43 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release "2012.11.26" }, value fval { 331, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 3, 11, 1, 10, 8, 9, 4, 12, 7, 6, 5, 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 { "43", "1 -0.18", "10 -0.55", "11 -0.62", "12 0.91", "13 0.91", "14 0.09", "15 0.09", "16 0.43", "17 0.43", "18 0.54", "19 0.54", "2 -0.18", "20 -0.15", "21 -0.15", "22 0.18", "23 0.18", "24 0.13", "25 0.13", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.15", "34 0.15", "35 0.37", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.52", "6 -0.52", "7 -0.52", "8 -0.52", "9 -0.55" } }, { 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 { 8, 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 { "13", "1 10 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 acceptor", "1 7 anion", "1 8 acceptor", "1 9 donor", "6 11 16 17 26 27 28 rings", "6 14 20 22 24 29 30 rings", "6 15 21 23 25 31 32 rings" } } }, count { heavy-atom 32, 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 5 } } }