PC-Compounds ::= { { id { id cid 151261 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { o, o, o, o, o, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10 }, aid2 { 6, 17, 7, 18, 8, 19, 9, 10, 20, 7, 8, 11, 9, 12, 13, 14, 10, 15, 16 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 8, below 11, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 2, top 9, bottom 6, below 12, parity counterclockwise, 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 }, conformers { { x { { -23522, 10, -4 }, { -4536, 10, -4 }, { -2527, 10, -3 }, { 17707, 10, -4 }, { 31118, 10, -4 }, { -11629, 10, -4 }, { -484, 10, -4 }, { -15093, 10, -4 }, { 12656, 10, -4 }, { 19052, 10, -4 }, { -8913, 10, -4 }, { 1269, 10, -4 }, { -6446, 10, -4 }, { -19058, 10, -4 }, { 12364, 10, -4 }, { 21136, 10, -4 }, { -30348, 10, -4 }, { 2182, 10, -4 }, { -27271, 10, -4 }, { 37361, 10, -4 } }, y { { -4966, 10, -4 }, { -19676, 10, -4 }, { 16975, 10, -4 }, { -6962, 10, -4 }, { 11796, 10, -4 }, { 112, 10, -3 }, { -9344, 10, -4 }, { 7171, 10, -4 }, { -3408, 10, -4 }, { 7294, 10, -4 }, { 9034, 10, -4 }, { -13996, 10, -4 }, { 12048, 10, -4 }, { -399, 10, -4 }, { 15884, 10, -4 }, { 3262, 10, -4 }, { 1943, 10, -4 }, { -26696, 10, -4 }, { 20626, 10, -4 }, { 434, 10, -3 } }, z { { 1061, 10, -3 }, { -4457, 10, -4 }, { -6312, 10, -4 }, { -11273, 10, -4 }, { 2206, 10, -4 }, { 5506, 10, -4 }, { 4405, 10, -4 }, { -8085, 10, -4 }, { -62, 10, -3 }, { 802, 10, -3 }, { 12571, 10, -4 }, { 14169, 10, -4 }, { -12675, 10, -4 }, { -1493, 10, -3 }, { 8822, 10, -4 }, { 17966, 10, -4 }, { 1112, 10, -3 }, { -4036, 10, -4 }, { -151, 10, -2 }, { 2286, 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 "00024EDD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 81502, 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 { 45706, 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 17968675920121501683", "12423570 1 15336331631290171563", "12897270 3 16343124913876999348", "13839132 238 18335420153754070044", "14390081 3 18335415708494677461", "20653085 51 18129097823341350205", "21028194 46 18043244648288081789", "21040471 1 17823419292794067173", "23211744 41 18409171008319989227", "23235685 24 17989211490055898408", "5084963 1 18115892748546931066", "54338 74 17683225225070513474" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 17645, 10, -2 }, { 368, 10, -2 }, { 154, 10, -2 }, { 103, 10, -2 }, { 86, 10, -2 }, { 15, 10, -2 }, { 2, 10, -2 }, { -188, 10, -2 }, { -15, 10, -2 }, { -36, 10, -2 }, { 25, 10, -2 }, { -11, 10, -2 }, { 4, 10, -2 }, { 66, 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 { 332272, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1088, 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, 7, 54, 55, 49, 16, 23, 24, 52, 68, 53, 22, 10, 63, 19, 69, 71, 41, 67, 72, 13, 56, 47, 20, 60, 42, 43, 4, 39, 25, 38, 11, 2, 59, 66, 58, 50, 35, 32, 5, 3, 27, 15, 44, 12, 18, 8, 65, 64, 70, 33, 30, 31, 62, 28, 14, 34, 61, 29, 48, 51, 26, 36, 45, 40, 37, 9, 46, 17, 21, 57, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.68", "10 0.34", "17 0.4", "18 0.4", "19 0.4", "2 -0.68", "20 0.4", "3 -0.68", "4 -0.57", "5 -0.68", "6 0.28", "7 0.34", "8 0.28", "9 0.45" } }, { 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 { 4, 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 { "9", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor" } } }, count { heavy-atom 10, 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 5 } } }