PC-Compounds ::= { { id { id cid 15331 }, 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 }, element { o, o, o, n, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 9, 9, 9, 10, 10, 10 }, aid2 { 8, 11, 23, 11, 5, 9, 10, 8, 16, 7, 8, 12, 13, 11, 14, 15, 17, 18, 19, 20, 21, 22 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 6505, 10, -4 }, { -42605, 10, -4 }, { -33548, 10, -4 }, { 29929, 10, -4 }, { 17204, 10, -4 }, { -6935, 10, -4 }, { -18925, 10, -4 }, { 6186, 10, -4 }, { 37076, 10, -4 }, { 37255, 10, -4 }, { -32143, 10, -4 }, { -714, 10, -3 }, { -7271, 10, -4 }, { -18738, 10, -4 }, { -18516, 10, -4 }, { 16344, 10, -4 }, { 46975, 10, -4 }, { 38366, 10, -4 }, { 31675, 10, -4 }, { 4716, 10, -3 }, { 31989, 10, -4 }, { 38547, 10, -4 }, { -51217, 10, -4 } }, y { { -15774, 10, -4 }, { -6611, 10, -4 }, { 14179, 10, -4 }, { -724, 10, -4 }, { 4889, 10, -4 }, { 4117, 10, -4 }, { -5326, 10, -4 }, { -3485, 10, -4 }, { 3715, 10, -4 }, { 2985, 10, -4 }, { 2035, 10, -4 }, { 1055, 10, -3 }, { 10629, 10, -4 }, { -11558, 10, -4 }, { -11879, 10, -4 }, { 1501, 10, -3 }, { -954, 10, -4 }, { 146, 10, -2 }, { 685, 10, -4 }, { -1698, 10, -4 }, { -593, 10, -4 }, { 13834, 10, -4 }, { -1918, 10, -4 } }, z { { -42, 10, -4 }, { -689, 10, -4 }, { 343, 10, -4 }, { -182, 10, -4 }, { 73, 10, -4 }, { 276, 10, -4 }, { 327, 10, -4 }, { 122, 10, -4 }, { -12132, 10, -4 }, { 11908, 10, -4 }, { -4, 10, -4 }, { 9154, 10, -4 }, { -8541, 10, -4 }, { 9341, 10, -4 }, { -8453, 10, -4 }, { 205, 10, -4 }, { -12652, 10, -4 }, { -12407, 10, -4 }, { -21176, 10, -4 }, { 11995, 10, -4 }, { 2083, 10, -3 }, { 12824, 10, -4 }, { -88, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00003BE300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 129159, 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 { 2543, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10219947 1 16008749108496682782", "11062470 55 15140679193757499919", "12932764 1 17489012800057283799", "14325111 11 18410856551055149226", "18186145 218 17561089102756397506", "190213 19 17275103929227369385", "1986462 14 18202006512451441837", "20645477 70 16056890117433907772", "21293036 1 17203605999561388123", "22485316 2 10735877248773610516", "23048698 100 16660361489222441928", "23402539 116 18040987471628977143" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 1988, 10, -1 }, { 81, 10, -1 }, { 104, 10, -2 }, { 87, 10, -2 }, { 137, 10, -2 }, { 9, 10, -2 }, { 0, 10, 0 }, { -118, 10, -2 }, { -7, 10, -2 }, { 51, 10, -2 }, { -1, 10, -2 }, { -111, 10, -2 }, { -9, 10, -2 }, { -9, 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 { 372377, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1245, 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 "2012.02.08" }, value ivec { 1, 17, 24, 18, 2, 33, 21, 16, 20, 13, 6, 8, 25, 28, 26, 3, 10, 14, 4, 34, 7, 15, 32, 19, 27, 35, 23, 31, 11, 29, 22, 30, 12, 9, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.57", "10 0.27", "11 0.66", "16 0.37", "2 -0.65", "23 0.5", "3 -0.57", "4 -0.55", "5 -0.42", "6 0.06", "7 0.06", "8 0.57", "9 0.27" } }, { 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 { 5, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "3 2 3 11 anion" } } }, count { heavy-atom 11, 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 2 } } }