PC-Compounds ::= { { id { id cid 5565 }, 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 }, element { n, n, n, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10 }, aid2 { 5, 7, 15, 6, 8, 16, 9, 25, 26, 10, 27, 28, 6, 11, 12, 13, 14, 9, 17, 18, 10, 19, 20, 21, 22, 23, 24 }, order { single, single, single, single, single, single, single, 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, 25, 26, 27, 28 }, conformers { { x { { -18086, 10, -4 }, { 18155, 10, -4 }, { -54541, 10, -4 }, { 54505, 10, -4 }, { -6321, 10, -4 }, { 6266, 10, -4 }, { -30313, 10, -4 }, { 30264, 10, -4 }, { -42535, 10, -4 }, { 42606, 10, -4 }, { -627, 10, -3 }, { -646, 10, -3 }, { 6273, 10, -4 }, { 6288, 10, -4 }, { -17944, 10, -4 }, { 17969, 10, -4 }, { -30534, 10, -4 }, { -30585, 10, -4 }, { 30367, 10, -4 }, { 30492, 10, -4 }, { -42426, 10, -4 }, { -42532, 10, -4 }, { 42607, 10, -4 }, { 42665, 10, -4 }, { -54819, 10, -4 }, { -62716, 10, -4 }, { 54743, 10, -4 }, { 62762, 10, -4 } }, y { { -4138, 10, -4 }, { 4298, 10, -4 }, { 2713, 10, -4 }, { -3034, 10, -4 }, { 4444, 10, -4 }, { -4131, 10, -4 }, { 3796, 10, -4 }, { -3791, 10, -4 }, { -5296, 10, -4 }, { 5139, 10, -4 }, { 1075, 10, -3 }, { 11053, 10, -4 }, { -10322, 10, -4 }, { -10873, 10, -4 }, { -10274, 10, -4 }, { 10334, 10, -4 }, { 10347, 10, -4 }, { 10178, 10, -4 }, { -10317, 10, -4 }, { -10207, 10, -4 }, { -12048, 10, -4 }, { -11489, 10, -4 }, { 11788, 10, -4 }, { 11437, 10, -4 }, { 8275, 10, -4 }, { -3363, 10, -4 }, { -8705, 10, -4 }, { 2929, 10, -4 } }, z { { -65, 10, -4 }, { 78, 10, -4 }, { 116, 10, -4 }, { 7, 10, -4 }, { -1, 10, -4 }, { 288, 10, -4 }, { -27, 10, -4 }, { -37, 10, -4 }, { -201, 10, -4 }, { -158, 10, -4 }, { -898, 10, -3 }, { 8759, 10, -4 }, { 9348, 10, -4 }, { -8375, 10, -4 }, { 8078, 10, -4 }, { -8139, 10, -4 }, { -8829, 10, -4 }, { 89, 10, -2 }, { -8862, 10, -4 }, { 8865, 10, -4 }, { 8434, 10, -4 }, { -9241, 10, -4 }, { 8557, 10, -4 }, { -9125, 10, -4 }, { 8651, 10, -4 }, { 41, 10, -3 }, { 8471, 10, -4 }, { 341, 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 "000015BD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -140105, 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 { 406, 10, -1 } }, { 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 18410293618276302851", "14123238 8 18410856563934756892", "17834072 33 18272369827437054764", "17834076 25 18410575084663078919", "187816 3 15864072070095253265", "20645477 70 18270401577644803934", "20719005 15 18410573989704900772", "22485316 2 18411979165549653615", "23402539 116 18272927233078184069", "366044 4 18410011043799040226", "42788 4 18410573989657479973" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 18587, 10, -2 }, { 1225, 10, -2 }, { 76, 10, -2 }, { 58, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -1 }, { -4, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 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 { 326333, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1212, 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, 129, 57, 132, 144, 109, 30, 123, 58, 18, 65, 6, 105, 54, 63, 11, 24, 44, 130, 136, 20, 108, 131, 2, 148, 52, 66, 21, 46, 97, 79, 22, 138, 115, 60, 84, 143, 96, 125, 10, 77, 94, 17, 59, 16, 126, 103, 14, 139, 7, 78, 102, 90, 92, 19, 107, 87, 8, 134, 135, 146, 71, 35, 82, 72, 29, 67, 104, 12, 101, 124, 69, 119, 23, 15, 110, 3, 100, 47, 38, 43, 122, 112, 34, 118, 37, 53, 83, 62, 120, 81, 49, 111, 13, 9, 116, 50, 64, 41, 114, 121, 113, 95, 26, 142, 48, 39, 133, 145, 61, 40, 106, 33, 147, 91, 140, 42, 80, 56, 127, 4, 128, 68, 51, 88, 5, 117, 74, 28, 93, 36, 25, 98, 85, 55, 45, 73, 141, 86, 31, 99, 27, 70, 89, 137, 32, 75, 76 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.9", "10 0.27", "15 0.36", "16 0.36", "2 -0.9", "25 0.36", "26 0.36", "27 0.36", "28 0.36", "3 -0.99", "4 -0.99", "5 0.27", "6 0.27", "7 0.27", "8 0.27", "9 0.27" } }, { 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 { 7, 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 { "8", "1 1 cation", "1 1 donor", "1 2 cation", "1 2 donor", "1 3 cation", "1 3 donor", "1 4 cation", "1 4 donor" } } }, 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 1 } } }