PC-Compounds ::= { { id { id cid 228398 }, 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 }, element { o, o, o, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 11, 11, 11, 12, 12, 12 }, aid2 { 9, 10, 26, 10, 9, 11, 18, 7, 19, 20, 7, 8, 13, 14, 10, 15, 9, 16, 17, 12, 21, 22, 23, 24, 25 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 6, bottom 10, below 15, parity any, 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 }, conformers { { x { { -19707, 10, -4 }, { 25359, 10, -4 }, { 32871, 10, -4 }, { -25226, 10, -4 }, { 30706, 10, -4 }, { 7617, 10, -4 }, { 21973, 10, -4 }, { -2184, 10, -4 }, { -16497, 10, -4 }, { 27421, 10, -4 }, { -3942, 10, -3 }, { -42914, 10, -4 }, { 727, 10, -3 }, { 4251, 10, -4 }, { 22604, 10, -4 }, { -1863, 10, -4 }, { 459, 10, -4 }, { -21607, 10, -4 }, { 27511, 10, -4 }, { 29912, 10, -4 }, { -42039, 10, -4 }, { -44639, 10, -4 }, { -41168, 10, -4 }, { -38499, 10, -4 }, { -53752, 10, -4 }, { 28779, 10, -4 } }, y { { -1218, 10, -3 }, { 18111, 10, -4 }, { 5178, 10, -4 }, { 937, 10, -3 }, { -16916, 10, -4 }, { -8895, 10, -4 }, { -5466, 10, -4 }, { 2589, 10, -4 }, { -116, 10, -3 }, { 6157, 10, -4 }, { 848, 10, -3 }, { -5269, 10, -4 }, { -11551, 10, -4 }, { -17766, 10, -4 }, { -3043, 10, -4 }, { 5569, 10, -4 }, { 11296, 10, -4 }, { 18142, 10, -4 }, { -24955, 10, -4 }, { -19661, 10, -4 }, { 16307, 10, -4 }, { 10497, 10, -4 }, { -13315, 10, -4 }, { -7351, 10, -4 }, { -5452, 10, -4 }, { 25591, 10, -4 } }, z { { 3552, 10, -4 }, { -3926, 10, -4 }, { 13117, 10, -4 }, { -3131, 10, -4 }, { -3219, 10, -4 }, { -1776, 10, -4 }, { -5909, 10, -4 }, { -4263, 10, -4 }, { -811, 10, -4 }, { 2194, 10, -4 }, { -595, 10, -4 }, { 477, 10, -3 }, { 8879, 10, -4 }, { -7303, 10, -4 }, { -16572, 10, -4 }, { -1481, 10, -3 }, { 184, 10, -3 }, { -6759, 10, -4 }, { -8615, 10, -4 }, { 6571, 10, -4 }, { 6585, 10, -4 }, { -9997, 10, -4 }, { -2451, 10, -4 }, { 14572, 10, -4 }, { 6533, 10, -4 }, { 142, 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 "00037C2E0000000D" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 189812, 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 { 3558, 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 { "10608611 8 18409448068376294157", "12162725 195 18131073684311911649", "12251169 10 18187076282607069016", "12932764 1 17704070724224158109", "13296908 3 18409172099558043999", "14325111 11 18410295800546957255", "15775835 57 17346309431939887276", "18186145 218 18341337678205943749", "190213 19 18408885122865266717", "20528008 55 18411418414872474615", "20645477 70 18201718401629303711", "3248919 1 18335695078668095542", "449060 50 18410576222898257069", "449060 62 18272939344585460020", "522135 26 9367350335917648413", "69090 78 18413103970588125439" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 21938, 10, -2 }, { 776, 10, -2 }, { 142, 10, -2 }, { 8, 10, -1 }, { 442, 10, -2 }, { 3, 10, -2 }, { -13, 10, -2 }, { 58, 10, -2 }, { -116, 10, -2 }, { -8, 10, -1 }, { 1, 10, -1 }, { -38, 10, -2 }, { 5, 10, -2 }, { 5, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 417119, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1345, 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 { 13, 32, 5, 45, 40, 39, 14, 48, 51, 34, 46, 58, 54, 55, 29, 37, 38, 59, 20, 28, 56, 35, 15, 7, 42, 50, 62, 33, 23, 24, 16, 27, 2, 1, 52, 9, 53, 43, 3, 21, 49, 57, 11, 22, 6, 44, 19, 47, 61, 10, 12, 30, 31, 63, 8, 18, 60, 17, 25, 26, 4, 41, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.57", "10 0.66", "11 0.3", "18 0.37", "19 0.36", "2 -0.65", "20 0.36", "26 0.5", "3 -0.57", "4 -0.73", "5 -0.99", "7 0.33", "8 0.06", "9 0.57" } }, { 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 { 6, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "3 2 3 10 anion" } } }, count { heavy-atom 12, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }