PC-Compound ::= { id { id cid 232873 }, 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 }, element { o, o, c, c, c, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24 }, aid2 { 9, 10, 4, 5, 9, 6, 10, 7, 13, 8, 14, 8, 15, 16, 11, 12, 12, 17, 18, 19, 25, 20, 26, 21, 27, 22, 28, 23, 29, 24, 30, 21, 31, 22, 32, 33, 34, 24, 35, 36 }, order { double, double, double, single, single, single, single, single, double, single, double, single, double, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { -14741, 10, -4 }, { -14741, 10, -4 }, { -647, 10, -4 }, { -645, 10, -4 }, { 11408, 10, -4 }, { 11411, 10, -4 }, { 2365, 10, -3 }, { 23651, 10, -4 }, { -13762, 10, -4 }, { -13762, 10, -4 }, { -26041, 10, -4 }, { -2604, 10, -3 }, { 119, 10, -2 }, { 11906, 10, -4 }, { 35597, 10, -4 }, { 356, 10, -2 }, { -37664, 10, -4 }, { -37664, 10, -4 }, { 23816, 10, -4 }, { 23824, 10, -4 }, { 35732, 10, -4 }, { 35738, 10, -4 }, { -49262, 10, -4 }, { -49262, 10, -4 }, { 2865, 10, -4 }, { 2872, 10, -4 }, { 45337, 10, -4 }, { 45339, 10, -4 }, { -37848, 10, -4 }, { -37847, 10, -4 }, { 23687, 10, -4 }, { 23697, 10, -4 }, { 45136, 10, -4 }, { 45144, 10, -4 }, { -58334, 10, -4 }, { -58333, 10, -4 } }, y { { -24907, 10, -4 }, { 24914, 10, -4 }, { -7048, 10, -4 }, { 705, 10, -3 }, { -14385, 10, -4 }, { 14384, 10, -4 }, { -7209, 10, -4 }, { 7206, 10, -4 }, { -13943, 10, -4 }, { 13946, 10, -4 }, { -694, 10, -3 }, { 6942, 10, -4 }, { -28571, 10, -4 }, { 28571, 10, -4 }, { -14846, 10, -4 }, { 14841, 10, -4 }, { -13999, 10, -4 }, { 14, 10, -1 }, { -35659, 10, -4 }, { 35656, 10, -4 }, { -28771, 10, -4 }, { 28766, 10, -4 }, { -6982, 10, -4 }, { 6982, 10, -4 }, { -34591, 10, -4 }, { 34592, 10, -4 }, { -10071, 10, -4 }, { 10063, 10, -4 }, { -2486, 10, -3 }, { 24861, 10, -4 }, { -46492, 10, -4 }, { 4649, 10, -3 }, { -34102, 10, -4 }, { 34096, 10, -4 }, { -12395, 10, -4 }, { 12394, 10, -4 } }, z { { 9561, 10, -4 }, { 955, 10, -3 }, { 21, 10, -2 }, { 2099, 10, -4 }, { 397, 10, -4 }, { 397, 10, -4 }, { -583, 10, -4 }, { -582, 10, -4 }, { 4227, 10, -4 }, { 4222, 10, -4 }, { 233, 10, -4 }, { 23, 10, -3 }, { -617, 10, -4 }, { -617, 10, -4 }, { -18, 10, -2 }, { -1799, 10, -4 }, { -2935, 10, -4 }, { -2942, 10, -4 }, { -1929, 10, -4 }, { -1925, 10, -4 }, { -2398, 10, -4 }, { -2392, 10, -4 }, { -6247, 10, -4 }, { -625, 10, -3 }, { -628, 10, -4 }, { -628, 10, -4 }, { -2437, 10, -4 }, { -2437, 10, -4 }, { -2903, 10, -4 }, { -2914, 10, -4 }, { -2612, 10, -4 }, { -2606, 10, -4 }, { -3392, 10, -4 }, { -3383, 10, -4 }, { -8778, 10, -4 }, { -8783, 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 "00038DA900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 985846, 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 { 35607, 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 { "10319926 262 17119999385475957824", "10411042 1 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"6443956 14 18337110047349168892", "7364860 26 18411138039270170148", "8272917 22 18412266159464115023", "9709674 26 18408887356143174907", "9981440 41 18121493815492551872" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48217, 10, -2 }, { 813, 10, -2 }, { 434, 10, -2 }, { 74, 10, -2 }, { 719, 10, -2 }, { 0, 10, 0 }, { 3, 10, -2 }, { 0, 10, 0 }, { -182, 10, -2 }, { -506, 10, -2 }, { -3, 10, -2 }, { 23, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1119949, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2444, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "32", "1 -0.57", "10 0.4", "11 0.09", "12 0.09", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.09", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 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 { 0, 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 { "7", "1 1 acceptor", "1 2 acceptor", "6 11 12 17 18 23 24 rings", "6 3 4 5 6 7 8 rings", "6 3 4 9 10 11 12 rings", "6 5 7 13 15 19 21 rings", "6 6 8 14 16 20 22 rings" } } }, count { heavy-atom 24, 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 } }