PC-Compounds ::= { { id { id cid 12364 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, o, n, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8 }, aid2 { 9, 10, 9, 19, 20, 10, 21, 22, 6, 7, 11, 12, 8, 13, 14, 9, 15, 16, 10, 17, 18 }, order { double, double, 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 }, conformers { { x { { 33603, 10, -4 }, { -33605, 10, -4 }, { 42441, 10, -4 }, { -42439, 10, -4 }, { 6776, 10, -4 }, { -6776, 10, -4 }, { 18512, 10, -4 }, { -1851, 10, -3 }, { 3205, 10, -3 }, { -32051, 10, -4 }, { 7581, 10, -4 }, { 733, 10, -3 }, { -7582, 10, -4 }, { -7333, 10, -4 }, { 18398, 10, -4 }, { 17523, 10, -4 }, { -18394, 10, -4 }, { -17519, 10, -4 }, { 5207, 10, -3 }, { 40919, 10, -4 }, { -40915, 10, -4 }, { -52069, 10, -4 } }, y { { 12772, 10, -4 }, { -12771, 10, -4 }, { -8444, 10, -4 }, { 8448, 10, -4 }, { 3589, 10, -4 }, { -3595, 10, -4 }, { -6189, 10, -4 }, { 6187, 10, -4 }, { 608, 10, -4 }, { -606, 10, -4 }, { 9946, 10, -4 }, { 1028, 10, -3 }, { -995, 10, -3 }, { -10285, 10, -4 }, { -12471, 10, -4 }, { -12801, 10, -4 }, { 12469, 10, -4 }, { 12797, 10, -4 }, { -5312, 10, -4 }, { -18472, 10, -4 }, { 18475, 10, -4 }, { 5317, 10, -4 } }, z { { 798, 10, -4 }, { 799, 10, -4 }, { 594, 10, -4 }, { 595, 10, -4 }, { -1021, 10, -4 }, { -1021, 10, -4 }, { -619, 10, -4 }, { -619, 10, -4 }, { 247, 10, -4 }, { 246, 10, -4 }, { -9925, 10, -4 }, { 7659, 10, -4 }, { -9926, 10, -4 }, { 7658, 10, -4 }, { -9607, 10, -4 }, { 8078, 10, -4 }, { -9607, 10, -4 }, { 8078, 10, -4 }, { 124, 10, -3 }, { 194, 10, -4 }, { 194, 10, -4 }, { 1241, 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 "0000304C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 104761, 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 { 25371, 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 { "11062470 55 18407760330801517093", "12932764 1 17385992971049269758", "14325111 11 18410856576824946519", "18186145 218 18040147418405606316", "190213 19 17489871531175273650", "20279233 1 18131357392872122031", "20645477 70 18058731295187716783", "20719005 15 18411136935447822287", "20828058 44 18411980260550003803", "22485316 2 18335416867834978611", "23402539 116 18272923912656981580" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 18409, 10, -2 }, { 86, 10, -1 }, { 108, 10, -2 }, { 58, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1, 10, -2 }, { 0, 10, 0 }, { -39, 10, -2 }, { 0, 10, 0 }, { -2, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 3, 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 { 342315, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1148, 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 { 1, 78, 21, 70, 3, 19, 79, 28, 82, 6, 61, 95, 80, 26, 40, 74, 5, 34, 73, 48, 66, 62, 8, 75, 71, 58, 42, 77, 33, 72, 67, 27, 12, 51, 76, 84, 87, 52, 25, 10, 64, 15, 89, 47, 24, 83, 90, 37, 57, 2, 85, 23, 38, 20, 88, 35, 91, 96, 49, 22, 81, 59, 50, 65, 13, 30, 97, 17, 11, 94, 54, 32, 18, 53, 69, 92, 43, 31, 68, 60, 45, 44, 39, 86, 56, 63, 14, 46, 4, 55, 36, 9, 93, 41, 7, 16, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 -0.57", "10 0.57", "19 0.37", "2 -0.57", "20 0.37", "21 0.37", "22 0.37", "3 -0.8", "4 -0.8", "7 0.06", "8 0.06", "9 0.57" } }, { 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 { 5, 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "4 5 6 7 8 hydrophobe" } } }, count { heavy-atom 10, 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 3 } } }