PC-Compounds ::= { { id { id cid 1826 }, 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, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13 }, aid2 { 12, 22, 14, 23, 14, 7, 8, 18, 6, 7, 10, 8, 9, 11, 15, 14, 16, 17, 12, 19, 13, 20, 13, 21 }, order { single, single, single, single, double, single, single, single, single, double, single, double, single, single, 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, 20, 21, 22, 23 }, conformers { { x { { 28855, 10, -4 }, { -4059, 10, -3 }, { -2641, 10, -3 }, { 3564, 10, -4 }, { 3649, 10, -4 }, { -9466, 10, -4 }, { 11628, 10, -4 }, { -92, 10, -2 }, { -21302, 10, -4 }, { 9516, 10, -4 }, { 25235, 10, -4 }, { 23115, 10, -4 }, { 30835, 10, -4 }, { -29428, 10, -4 }, { -16933, 10, -4 }, { -18267, 10, -4 }, { -27978, 10, -4 }, { 6633, 10, -4 }, { 3526, 10, -4 }, { 31252, 10, -4 }, { 4139, 10, -3 }, { 22106, 10, -4 }, { -45764, 10, -4 } }, y { { 24888, 10, -4 }, { 13141, 10, -4 }, { 5394, 10, -4 }, { -23703, 10, -4 }, { -1707, 10, -4 }, { -6752, 10, -4 }, { -12544, 10, -4 }, { -20303, 10, -4 }, { 1049, 10, -4 }, { 11081, 10, -4 }, { -1123, 10, -3 }, { 12547, 10, -4 }, { 1549, 10, -4 }, { 659, 10, -3 }, { -2784, 10, -3 }, { 9503, 10, -4 }, { -5293, 10, -4 }, { -3305, 10, -3 }, { 19682, 10, -4 }, { -19785, 10, -4 }, { 285, 10, -3 }, { 31354, 10, -4 }, { 16684, 10, -4 } }, z { { 1246, 10, -4 }, { 1611, 10, -4 }, { -14338, 10, -4 }, { -1023, 10, -4 }, { 2697, 10, -4 }, { 4941, 10, -4 }, { -1033, 10, -4 }, { 2573, 10, -4 }, { 9073, 10, -4 }, { 3484, 10, -4 }, { -4027, 10, -4 }, { 517, 10, -4 }, { -3178, 10, -4 }, { -2543, 10, -4 }, { 3116, 10, -4 }, { 15353, 10, -4 }, { 15034, 10, -4 }, { -3339, 10, -4 }, { 6348, 10, -4 }, { -6904, 10, -4 }, { -5455, 10, -4 }, { 3939, 10, -4 }, { -5933, 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 "0000072200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 204943, 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 { 40745, 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 { "1 1 18337108973338676647", "10608611 8 18337676420075208729", "11206711 2 17910397525893226174", "11471102 20 18338798888561566645", "12654215 9 18263082115499693486", "12730499 353 18188774929978786089", "13380535 76 18340764935674521906", "13380536 305 18411140190827401818", "13897977 150 18410013247111475017", "14614273 12 17979356687500261026", "14911166 2 18340781342655334206", "15219456 202 18335428979885301203", "15279308 100 18409456911782255572", "15775835 57 18413670197342806053", "16945 1 18341060614118694970", "18186145 218 18341613689720633277", "20653085 51 18411420626538058427", "20820808 20 18341328916309181841", "21501502 16 18338229491778071854", "21524375 3 18334009506031674995", "21639500 275 18338507556539881823", "21947302 44 18411980256323380946", "2334 1 18196377137450265650", "23402655 69 18271523088026173285", "23559900 14 18200048339026708692", "25 1 18337674113788456039", "2748010 2 18268724972545961250", "3060560 45 18270115695593505535", "528886 8 18412544288577048954", "63268167 104 18342742875156079666", "81228 2 17828766484181136315" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26552, 10, -2 }, { 534, 10, -2 }, { 22, 10, -1 }, { 83, 10, -2 }, { 254, 10, -2 }, { 26, 10, -2 }, { -11, 10, -2 }, { -309, 10, -2 }, { -69, 10, -2 }, { -9, 10, -1 }, { 6, 10, -2 }, { 42, 10, -2 }, { -6, 10, -2 }, { 38, 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 { 579748, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1456, 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, 3, 6, 4, 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 { "20", "1 -0.53", "10 -0.15", "11 -0.15", "12 0.08", "13 -0.15", "14 0.66", "15 0.15", "18 0.27", "19 0.15", "2 -0.65", "20 0.15", "21 0.15", "22 0.45", "23 0.5", "3 -0.57", "4 0.03", "6 -0.18", "7 -0.15", "8 -0.3", "9 0.24" } }, { 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 { 2, 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 { "8", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "3 2 3 14 anion", "5 4 5 6 7 8 rings", "6 5 7 10 11 12 13 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 8 } } }