PC-Compounds ::= { { id { id cid 82400 }, 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 }, element { p, p, o, o, o, o, o, o, o, o, o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 9, 10, 12, 13, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20 }, aid2 { 6, 9, 10, 11, 8, 12, 13, 14, 17, 19, 15, 28, 16, 29, 19, 18, 30, 20, 31, 32, 33, 34, 16, 17, 21, 18, 22, 20, 23, 19, 24, 25, 26, 27 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 4, top 16, bottom 17, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 5, top 15, bottom 18, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 15, bottom 20, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 7, top 19, bottom 16, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 3, top 18, bottom 6, below 25, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { 1826, 10, -3 }, { -39744, 10, -4 }, { 1923, 10, -4 }, { 463, 10, -4 }, { 25457, 10, -4 }, { 19236, 10, -4 }, { 37842, 10, -4 }, { -23704, 10, -4 }, { 2431, 10, -4 }, { 21202, 10, -4 }, { 27083, 10, -4 }, { -4276, 10, -3 }, { -45519, 10, -4 }, { -45006, 10, -4 }, { 4265, 10, -4 }, { 19467, 10, -4 }, { -2849, 10, -4 }, { 23959, 10, -4 }, { 15926, 10, -4 }, { -17931, 10, -4 }, { 1373, 10, -4 }, { 22936, 10, -4 }, { -1133, 10, -4 }, { 2266, 10, -3 }, { 18503, 10, -4 }, { -20096, 10, -4 }, { -22269, 10, -4 }, { 3927, 10, -4 }, { 23561, 10, -4 }, { 39014, 10, -4 }, { -624, 10, -4 }, { 221, 10, -2 }, { -51886, 10, -4 }, { -55193, 10, -4 } }, y { { -26171, 10, -4 }, { -3967, 10, -4 }, { 543, 10, -4 }, { 30122, 10, -4 }, { 33469, 10, -4 }, { -10109, 10, -4 }, { 8118, 10, -4 }, { -2645, 10, -4 }, { -28943, 10, -4 }, { -31149, 10, -4 }, { -32249, 10, -4 }, { 4335, 10, -4 }, { 5671, 10, -4 }, { -1802, 10, -3 }, { 22468, 10, -4 }, { 20761, 10, -4 }, { 887, 10, -3 }, { 10808, 10, -4 }, { -2191, 10, -4 }, { 1028, 10, -3 }, { 2815, 10, -3 }, { 17648, 10, -4 }, { 3687, 10, -4 }, { 15421, 10, -4 }, { -805, 10, -3 }, { 15008, 10, -4 }, { 16329, 10, -4 }, { 39125, 10, -4 }, { 39253, 10, -4 }, { 3565, 10, -4 }, { -3812, 10, -3 }, { -40761, 10, -4 }, { 4392, 10, -4 }, { 5904, 10, -4 } }, z { { 2506, 10, -4 }, { -134, 10, -3 }, { -8368, 10, -4 }, { 13582, 10, -4 }, { -176, 10, -4 }, { 3831, 10, -4 }, { -6613, 10, -4 }, { 482, 10, -4 }, { 694, 10, -4 }, { 17609, 10, -4 }, { -8002, 10, -4 }, { -14886, 10, -4 }, { 10291, 10, -4 }, { -112, 10, -3 }, { 2171, 10, -4 }, { 2463, 10, -4 }, { 2263, 10, -4 }, { -8216, 10, -4 }, { -7562, 10, -4 }, { 391, 10, -4 }, { -6764, 10, -4 }, { 12393, 10, -4 }, { 11792, 10, -4 }, { -18084, 10, -4 }, { -1646, 10, -3 }, { -9246, 10, -4 }, { 8409, 10, -4 }, { 124, 10, -2 }, { 7401, 10, -4 }, { 19, 10, -2 }, { -935, 10, -4 }, { 19346, 10, -4 }, { -18484, 10, -4 }, { 11893, 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 "000141E000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -22151, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 81289, 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 { "1100329 8 18337386149686159362", "11265709 11 18121214268887675738", "12553582 1 18122348965172682355", "12730499 353 18335982082132755895", "13140716 1 18267020751050447240", "13533116 47 18341610443759384203", "15375462 189 18411990130753933401", "18186145 218 18339366361353213469", "19591789 44 18122909995011737919", "20645477 70 18335696118646455631", "21421861 104 18265064539180770961", "21452121 199 18120079607526968370", "2255824 54 18338802332941098581", "23184049 29 18050567335493844270", "23419403 2 17538799717355099712", "23559900 14 18337662027776969293", "257057 1 18048590418014134000", "2748010 2 17906188582760941684", "33824 294 18337672039588374807", "633830 44 18200323246001703325", "7364860 26 18411140208097000334", "81228 2 17330260676515676419" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34886, 10, -2 }, { 709, 10, -2 }, { 407, 10, -2 }, { 108, 10, -2 }, { 102, 10, -1 }, { 147, 10, -2 }, { 14, 10, -2 }, { 139, 10, -2 }, { -97, 10, -2 }, { -428, 10, -2 }, { 114, 10, -2 }, { 2, 10, -2 }, { 15, 10, -2 }, { -49, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 671125, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2129, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 19, 15, 3, 9, 22, 21, 17, 6, 14, 25, 23, 11, 24, 12, 4, 10, 7, 13, 5, 16, 2, 18, 8, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 1.51", "10 -0.77", "11 -0.7", "12 -0.77", "13 -0.77", "14 -0.7", "15 0.28", "16 0.28", "17 0.28", "18 0.28", "19 0.56", "2 1.51", "20 0.28", "28 0.4", "29 0.4", "3 -0.56", "30 0.4", "31 0.5", "32 0.5", "33 0.5", "34 0.5", "4 -0.68", "5 -0.68", "6 -0.55", "7 -0.68", "8 -0.55", "9 -0.77" } }, { 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 { 62, 10, -1 } }, { 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 { "16", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 13 acceptor", "1 14 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 7 acceptor", "1 7 donor", "1 9 acceptor", "4 1 9 10 11 anion", "4 2 12 13 14 anion", "6 3 15 16 17 18 19 rings" } } }, count { heavy-atom 20, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }