PC-Compounds ::= { { id { id cid 68134 }, 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, 27, 28, 29 }, element { s, s, o, 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, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13 }, aid2 { 11, 13, 12, 13, 14, 28, 15, 29, 14, 15, 9, 24, 25, 10, 26, 27, 11, 14, 16, 12, 15, 17, 18, 19, 20, 21, 22, 23 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 11, bottom 14, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 12, bottom 15, below 17, parity clockwise, 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, 27, 28, 29 }, conformers { { x { { 14554, 10, -4 }, { -14629, 10, -4 }, { 48775, 10, -4 }, { -48763, 10, -4 }, { 46231, 10, -4 }, { -46224, 10, -4 }, { 50392, 10, -4 }, { -50378, 10, -4 }, { 40885, 10, -4 }, { -40871, 10, -4 }, { 26784, 10, -4 }, { -26772, 10, -4 }, { 6, 10, -4 }, { 4561, 10, -3 }, { -456, 10, -2 }, { 41101, 10, -4 }, { -41091, 10, -4 }, { 23724, 10, -4 }, { 26544, 10, -4 }, { -23736, 10, -4 }, { -26559, 10, -4 }, { -1742, 10, -4 }, { 1781, 10, -4 }, { 59554, 10, -4 }, { 47522, 10, -4 }, { -59539, 10, -4 }, { -47507, 10, -4 }, { 51636, 10, -4 }, { -51626, 10, -4 } }, y { { 4613, 10, -4 }, { 4519, 10, -4 }, { 18014, 10, -4 }, { 18018, 10, -4 }, { 959, 10, -4 }, { 973, 10, -4 }, { -14112, 10, -4 }, { -14114, 10, -4 }, { -3108, 10, -4 }, { -3109, 10, -4 }, { -8651, 10, -4 }, { -8653, 10, -4 }, { -5814, 10, -4 }, { 5229, 10, -4 }, { 5236, 10, -4 }, { 3062, 10, -4 }, { 3054, 10, -4 }, { -14581, 10, -4 }, { -15155, 10, -4 }, { -14604, 10, -4 }, { -1517, 10, -3 }, { -12096, 10, -4 }, { -12105, 10, -4 }, { -10362, 10, -4 }, { -19917, 10, -4 }, { -10366, 10, -4 }, { -19923, 10, -4 }, { 23192, 10, -4 }, { 23201, 10, -4 } }, z { { -2938, 10, -4 }, { 295, 10, -3 }, { 945, 10, -4 }, { -932, 10, -4 }, { 15685, 10, -4 }, { -15684, 10, -4 }, { -9257, 10, -4 }, { 925, 10, -3 }, { -7549, 10, -4 }, { 7546, 10, -4 }, { -543, 10, -3 }, { 5419, 10, -4 }, { -9, 10, -4 }, { 4214, 10, -4 }, { -4211, 10, -4 }, { -16615, 10, -4 }, { 16618, 10, -4 }, { -14122, 10, -4 }, { 3393, 10, -4 }, { 14104, 10, -4 }, { -3395, 10, -4 }, { -8786, 10, -4 }, { 8756, 10, -4 }, { -11696, 10, -4 }, { -17129, 10, -4 }, { 11692, 10, -4 }, { 1712, 10, -3 }, { 8772, 10, -4 }, { -8754, 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 "00010A2600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1869, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55938, 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 { "11287383 113 18410295838853548834", "14123238 8 16128657452770097740", "14251718 22 13110958751714730938", "14528608 73 16271923848303431376", "15375358 24 18410858758679207182", "17834072 14 18410858758668748617", "17834072 33 16343698846035208534", "17844677 252 18411709780705492593", "19489759 90 17748826328306598091", "20281389 69 17095238095311274557", "20621476 66 18200037227566966897", "20645477 70 18060148613437446814", "220451 1 17095529469559588507", "23402539 116 17846498106449242213", "23559900 14 18409455778259230822" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 28295, 10, -2 }, { 1495, 10, -2 }, { 137, 10, -2 }, { 111, 10, -2 }, { 3, 10, -2 }, { 25, 10, -2 }, { 0, 10, 0 }, { 102, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -11, 10, -2 }, { 133, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 512512, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1817, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 28, 93, 7, 3, 52, 4, 57, 12, 68, 13, 72, 82, 41, 8, 66, 38, 25, 88, 19, 74, 36, 85, 11, 62, 77, 43, 26, 30, 27, 95, 56, 50, 39, 87, 14, 5, 17, 24, 81, 60, 37, 44, 10, 49, 35, 80, 79, 18, 78, 92, 29, 91, 33, 98, 61, 20, 58, 42, 90, 15, 54, 6, 48, 55, 70, 84, 34, 16, 63, 96, 22, 32, 65, 94, 21, 46, 40, 59, 23, 45, 67, 69, 2, 76, 31, 83, 71, 53, 9, 89, 73, 97, 75, 86, 47, 64, 51 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.46", "10 0.33", "11 0.23", "12 0.23", "13 0.46", "14 0.66", "15 0.66", "2 -0.46", "24 0.36", "25 0.36", "26 0.36", "27 0.36", "28 0.5", "29 0.5", "3 -0.65", "4 -0.65", "5 -0.57", "6 -0.57", "7 -0.99", "8 -0.99", "9 0.33" } }, { 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 { 8, 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 { "11", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "1 8 cation", "1 8 donor", "3 3 5 14 anion", "3 4 6 15 anion", "5 1 2 11 12 13 hydrophobe" } } }, count { heavy-atom 15, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }