PC-Compounds ::= { { id { id cid 5280535 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { o, o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 10, 10, 11, 11 }, aid2 { 9, 20, 11, 21, 4, 5, 6, 7, 12, 8, 13, 10, 14, 9, 15, 9, 16, 11, 17, 18, 19 }, order { single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 6, ltop 3, lbottom 14, right 10, rtop 17, rbottom 11, parity opposite, type planar } }, 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 }, conformers { { x { { 40562, 10, -4 }, { -45611, 10, -4 }, { 4, 10, -3 }, { 4235, 10, -4 }, { 9462, 10, -4 }, { -14159, 10, -4 }, { 17854, 10, -4 }, { 23081, 10, -4 }, { 27276, 10, -4 }, { -24133, 10, -4 }, { -38606, 10, -4 }, { -2731, 10, -4 }, { 6382, 10, -4 }, { -16781, 10, -4 }, { 21, 10, -1 }, { 30374, 10, -4 }, { -22004, 10, -4 }, { -42737, 10, -4 }, { -40328, 10, -4 }, { 41647, 10, -4 }, { -42207, 10, -4 } }, y { { 5255, 10, -4 }, { 6947, 10, -4 }, { -3707, 10, -4 }, { 9576, 10, -4 }, { -1398, 10, -3 }, { -6851, 10, -4 }, { 12587, 10, -4 }, { -10968, 10, -4 }, { 2315, 10, -4 }, { 1284, 10, -4 }, { -2457, 10, -4 }, { 17906, 10, -4 }, { -24395, 10, -4 }, { -16721, 10, -4 }, { 22978, 10, -4 }, { -19012, 10, -4 }, { 1111, 10, -3 }, { -2076, 10, -4 }, { -12484, 10, -4 }, { 14907, 10, -4 }, { 6195, 10, -4 } }, z { { -125, 10, -4 }, { 4752, 10, -4 }, { 446, 10, -4 }, { -258, 10, -4 }, { 96, 10, -3 }, { 638, 10, -4 }, { -45, 10, -3 }, { 769, 10, -4 }, { 64, 10, -4 }, { -3523, 10, -4 }, { -3273, 10, -4 }, { -472, 10, -4 }, { 1497, 10, -4 }, { 4393, 10, -4 }, { -957, 10, -4 }, { 1168, 10, -4 }, { -7633, 10, -4 }, { -13396, 10, -4 }, { 763, 10, -4 }, { -636, 10, -4 }, { 13833, 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 "0050931700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 245811, 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 { 20297, 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 { "10219947 1 18407759235410802862", "11062470 55 17775847921338010209", "11401426 45 18271801350351171336", "11471102 20 18409443670176503431", "12932764 1 17274808152267947911", "13380535 76 18335982046887378875", "14144814 61 18412544288946158019", "14325111 11 18410572916110880319", "14911166 2 18411708703322426564", "14993402 34 17847061099030472822", "15775835 57 18341612641843480703", "17844478 74 17749106660774671901", "18186145 218 18335983086638365911", "20201158 50 18334012791518002699", "20279233 1 17313104146864464459", "20645477 70 18337382735023869103", "20871998 22 18053943944562360502", "23402539 116 17060333024497204213", "23402655 69 18340760469177566221", "449060 62 18410575089364215114", "528886 8 18410849992893419378", "53812653 166 18410569626086680560" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21464, 10, -2 }, { 697, 10, -2 }, { 126, 10, -2 }, { 64, 10, -2 }, { 553, 10, -2 }, { 9, 10, -2 }, { -1, 10, -2 }, { -129, 10, -2 }, { 19, 10, -2 }, { -59, 10, -2 }, { 3, 10, -2 }, { 14, 10, -2 }, { 0, 10, 0 }, { -16, 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 { 440254, 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 { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.53", "10 -0.29", "11 0.42", "12 0.15", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "2 -0.68", "20 0.45", "21 0.4", "3 0.03", "4 -0.15", "5 -0.15", "6 -0.18", "7 -0.15", "8 -0.15", "9 0.08" } }, { 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 { "4", "1 1 donor", "1 2 acceptor", "1 2 donor", "6 3 4 5 7 8 9 rings" } } }, count { heavy-atom 11, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }