PC-Compounds ::= { { id { id cid 115123 }, 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 }, element { s, s, p, o, o, o, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11 }, aid2 { 8, 11, 3, 4, 5, 6, 7, 9, 10, 8, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 }, order { single, single, double, single, single, 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, 24 }, conformers { { x { { -33278, 10, -4 }, { 11603, 10, -4 }, { 11514, 10, -4 }, { -305, 10, -3 }, { 18302, 10, -4 }, { 19185, 10, -4 }, { -11813, 10, -4 }, { -24717, 10, -4 }, { 32301, 10, -4 }, { 16093, 10, -4 }, { -36141, 10, -4 }, { -6946, 10, -4 }, { -13562, 10, -4 }, { -31406, 10, -4 }, { -2248, 10, -3 }, { 37656, 10, -4 }, { 34895, 10, -4 }, { 35229, 10, -4 }, { 20976, 10, -4 }, { 5277, 10, -4 }, { 19843, 10, -4 }, { -26969, 10, -4 }, { -40109, 10, -4 }, { -43507, 10, -4 } }, y { { -5679, 10, -4 }, { -5002, 10, -4 }, { -618, 10, -4 }, { 513, 10, -4 }, { 13543, 10, -4 }, { -1098, 10, -3 }, { 11093, 10, -4 }, { 1003, 10, -3 }, { 15326, 10, -4 }, { -24806, 10, -4 }, { -3421, 10, -4 }, { 20576, 10, -4 }, { 11179, 10, -4 }, { 184, 10, -2 }, { 1024, 10, -3 }, { 7947, 10, -4 }, { 25334, 10, -4 }, { 14419, 10, -4 }, { -29382, 10, -4 }, { -26293, 10, -4 }, { -2955, 10, -3 }, { -5104, 10, -4 }, { 6543, 10, -4 }, { -10789, 10, -4 } }, z { { 572, 10, -3 }, { -21618, 10, -4 }, { -2636, 10, -4 }, { 4526, 10, -4 }, { 1619, 10, -4 }, { 7288, 10, -4 }, { 1029, 10, -4 }, { 9003, 10, -4 }, { 264, 10, -4 }, { 6782, 10, -4 }, { -11977, 10, -4 }, { 3561, 10, -4 }, { -9762, 10, -4 }, { 6777, 10, -4 }, { 19719, 10, -4 }, { 6289, 10, -4 }, { 3806, 10, -4 }, { -10224, 10, -4 }, { -1855, 10, -4 }, { 6211, 10, -4 }, { 15885, 10, -4 }, { -17668, 10, -4 }, { -14087, 10, -4 }, { -15304, 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 "0001C1B300000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 11162, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 5074, 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 { "10857977 72 16056871434389499105", "12932764 1 18265071149388594537", "15852999 172 17676765474003559427", "170605 34 18201729482687001392", "20082192 1 17630621019764354257", "20645477 70 18340764862939763367", "20653091 64 18270125591414127872", "21524375 3 18129380578450716064", "21730867 7 18186238441619091770", "23235687 12 18058734589574993969", "3248919 1 17345755170948119841", "8030462 33 18188788162187456077", "81539 233 18336264634640037716" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22032, 10, -2 }, { 575, 10, -2 }, { 19, 10, -1 }, { 147, 10, -2 }, { 373, 10, -2 }, { 65, 10, -2 }, { -94, 10, -2 }, { -62, 10, -2 }, { -5, 10, -2 }, { -155, 10, -2 }, { 62, 10, -2 }, { -8, 10, -2 }, { 54, 10, -2 }, { -48, 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 { 361579, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1545, 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 { 3, 66, 19, 41, 27, 52, 23, 62, 18, 46, 50, 63, 54, 32, 17, 65, 42, 34, 21, 80, 43, 72, 69, 7, 47, 8, 48, 55, 31, 49, 38, 71, 76, 68, 12, 10, 75, 73, 44, 70, 15, 30, 77, 5, 57, 4, 29, 1, 24, 51, 22, 67, 2, 20, 16, 78, 64, 28, 33, 61, 35, 81, 45, 11, 25, 37, 14, 9, 36, 56, 58, 79, 6, 53, 26, 40, 59, 74, 60, 39, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.46", "10 0.28", "11 0.23", "2 -0.68", "3 1.49", "4 -0.55", "5 -0.55", "6 -0.55", "7 0.28", "8 0.23", "9 0.28" } }, { 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 { 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 { "1", "1 11 hydrophobe" } } }, 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 1 } } }