PC-Compounds ::= { { id { id cid 107647 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { f, o, o, o, o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11 }, aid2 { 10, 9, 18, 12, 19, 12, 13, 20, 14, 21, 13, 14, 10, 11, 12, 13, 15, 14, 16, 17 }, order { single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 10, bottom 11, below 12, parity any, type tetrahedral }, tetrahedral { center 10, above 1, top 9, bottom 13, 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 }, conformers { { x { { 1365, 10, -3 }, { -3301, 10, -4 }, { 15881, 10, -4 }, { 17646, 10, -4 }, { 22306, 10, -4 }, { -28014, 10, -4 }, { 2889, 10, -4 }, { -3065, 10, -3 }, { 286, 10, -4 }, { 414, 10, -3 }, { -12003, 10, -4 }, { 12086, 10, -4 }, { 9476, 10, -4 }, { -24393, 10, -4 }, { -4304, 10, -4 }, { -14957, 10, -4 }, { -9487, 10, -4 }, { -6236, 10, -4 }, { 23427, 10, -4 }, { 25577, 10, -4 }, { -36113, 10, -4 } }, y { { 1781, 10, -4 }, { -17468, 10, -4 }, { -536, 10, -3 }, { -23645, 10, -4 }, { 19798, 10, -4 }, { 12099, 10, -4 }, { 22385, 10, -4 }, { -5545, 10, -4 }, { -7247, 10, -4 }, { 5192, 10, -4 }, { -5587, 10, -4 }, { -1307, 10, -3 }, { 16567, 10, -4 }, { 98, 10, -4 }, { 8954, 10, -4 }, { -1525, 10, -3 }, { 715, 10, -4 }, { -25322, 10, -4 }, { -9287, 10, -4 }, { 27219, 10, -4 }, { 15631, 10, -4 } }, z { { -1849, 10, -3 }, { -10599, 10, -4 }, { 17142, 10, -4 }, { 3927, 10, -4 }, { -3807, 10, -4 }, { 6692, 10, -4 }, { 7673, 10, -4 }, { -7367, 10, -4 }, { -1135, 10, -4 }, { -9332, 10, -4 }, { 7994, 10, -4 }, { 664, 10, -3 }, { -854, 10, -4 }, { 1516, 10, -4 }, { -15193, 10, -4 }, { 12303, 10, -4 }, { 16615, 10, -4 }, { -5669, 10, -4 }, { 22027, 10, -4 }, { 1712, 10, -4 }, { 2431, 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 "0001A47F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 194179, 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 { 56015, 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 { "10702982 57 18049717722322327010", "12423570 1 17686850173094372319", "137420 1 13965801210811969726", "14817 1 8965170371382835666", "15775835 57 18264488562797158269", "16945 1 18186522077038205274", "20559304 39 18411699876974904419", "20653091 64 17821738212535033675", "23419403 2 17465051100061213180", "305870 269 18335985371202277613", "5084963 1 17684400577315113911", "528862 383 18042107890635154856" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 23975, 10, -2 }, { 323, 10, -2 }, { 224, 10, -2 }, { 128, 10, -2 }, { 262, 10, -2 }, { 22, 10, -2 }, { 13, 10, -2 }, { 39, 10, -2 }, { -9, 10, -2 }, { -136, 10, -2 }, { -25, 10, -2 }, { -36, 10, -2 }, { -11, 10, -2 }, { -57, 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 { 482523, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1392, 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 { 2, 110, 136, 69, 93, 14, 114, 119, 134, 102, 116, 113, 39, 61, 135, 105, 121, 65, 8, 144, 109, 95, 73, 145, 111, 87, 133, 74, 24, 140, 84, 131, 89, 52, 129, 118, 5, 115, 94, 51, 90, 59, 137, 34, 62, 98, 70, 81, 123, 117, 53, 9, 130, 20, 82, 142, 132, 15, 77, 138, 16, 92, 147, 19, 100, 47, 99, 108, 1, 107, 33, 125, 72, 91, 3, 79, 49, 58, 48, 66, 44, 139, 124, 30, 37, 88, 75, 86, 83, 50, 71, 78, 22, 122, 60, 11, 112, 54, 104, 76, 63, 101, 35, 85, 68, 97, 26, 38, 143, 43, 28, 64, 17, 127, 103, 46, 146, 141, 12, 128, 41, 106, 56, 32, 13, 23, 55, 45, 126, 57, 40, 96, 120, 42, 25, 29, 7, 80, 18, 6, 31, 21, 27, 67, 10, 36, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.34", "10 0.4", "11 0.06", "12 0.66", "13 0.66", "14 0.66", "18 0.4", "19 0.5", "2 -0.68", "20 0.5", "21 0.5", "3 -0.65", "4 -0.57", "5 -0.65", "6 -0.65", "7 -0.57", "8 -0.57", "9 0.34" } }, { 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 { 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 { "11", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 3 4 12 anion", "3 5 7 13 anion", "3 6 8 14 anion" } } }, count { heavy-atom 14, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }