PC-Compounds ::= { { id { id cid 476 }, 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 }, element { p, o, o, o, o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13 }, aid2 { 3, 6, 7, 8, 9, 24, 13, 14, 25, 14, 26, 27, 10, 11, 12, 13, 15, 16, 14, 17, 18, 19, 20, 21, 22, 23 }, order { single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 10, bottom 11, below 12, 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, 22, 23, 24, 25, 26, 27 }, conformers { { x { { 3246, 10, -3 }, { -2815, 10, -3 }, { 18232, 10, -4 }, { -17855, 10, -4 }, { -32247, 10, -4 }, { 35041, 10, -4 }, { 28736, 10, -4 }, { 43606, 10, -4 }, { -17895, 10, -4 }, { -4985, 10, -4 }, { -22941, 10, -4 }, { -16211, 10, -4 }, { 7182, 10, -4 }, { -24973, 10, -4 }, { -2472, 10, -4 }, { -682, 10, -3 }, { -16031, 10, -4 }, { -3266, 10, -3 }, { -2584, 10, -3 }, { -9226, 10, -4 }, { -12629, 10, -4 }, { 9667, 10, -4 }, { 5318, 10, -4 }, { -25173, 10, -4 }, { -19252, 10, -4 }, { 43519, 10, -4 }, { 35964, 10, -4 } }, y { { -178, 10, -3 }, { 14154, 10, -4 }, { 2155, 10, -4 }, { -23904, 10, -4 }, { -14497, 10, -4 }, { 9909, 10, -4 }, { -14596, 10, -4 }, { -4003, 10, -4 }, { 11024, 10, -4 }, { 7946, 10, -4 }, { -711, 10, -4 }, { 23408, 10, -4 }, { 4418, 10, -4 }, { -13524, 10, -4 }, { 16544, 10, -4 }, { -106, 10, -4 }, { -2649, 10, -4 }, { 1678, 10, -4 }, { 26432, 10, -4 }, { 21665, 10, -4 }, { 31963, 10, -4 }, { 12608, 10, -4 }, { -4632, 10, -4 }, { 21798, 10, -4 }, { -32143, 10, -4 }, { 10015, 10, -4 }, { -19519, 10, -4 } }, z { { 1089, 10, -4 }, { 9139, 10, -4 }, { 767, 10, -3 }, { -6224, 10, -4 }, { 8619, 10, -4 }, { -9784, 10, -4 }, { -8042, 10, -4 }, { 10889, 10, -4 }, { -39, 10, -3 }, { 7462, 10, -4 }, { -8952, 10, -4 }, { -9291, 10, -4 }, { -1007, 10, -4 }, { -1179, 10, -4 }, { 13835, 10, -4 }, { 14705, 10, -4 }, { -17243, 10, -4 }, { -13456, 10, -4 }, { -13575, 10, -4 }, { -1753, 10, -3 }, { -345, 10, -3 }, { -7808, 10, -4 }, { -6849, 10, -4 }, { 14364, 10, -4 }, { -1087, 10, -4 }, { -14716, 10, -4 }, { -12485, 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 "000001DC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -10024, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4577, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "12500047 106 18267570317769865800", "12932764 1 18041280967844732808", "13024252 1 15864072044773829457", "13296908 3 17489586745174468724", "17834074 16 18343304747389376534", "20279233 1 17703501130241159796", "20281407 28 18201157757962218675", "20645477 56 18337948970184250872", "20871998 184 18412549808005487711", "20871999 31 18114170982653182511", "21061003 4 17489304230309407041", "22169311 21 18200303317584934426", "23402539 116 17749102280224514692", "23557571 272 18341041922685098048", "3248919 1 18342451513539271340", "58051976 100 18188208693668462734" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 25088, 10, -2 }, { 686, 10, -2 }, { 211, 10, -2 }, { 107, 10, -2 }, { 7, 10, 0 }, { 23, 10, -2 }, { -1, 10, -2 }, { 142, 10, -2 }, { -59, 10, -2 }, { -197, 10, -2 }, { 49, 10, -2 }, { 6, 10, -2 }, { -9, 10, -2 }, { -4, 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 { 467336, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1584, 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, 29, 94, 12, 57, 33, 117, 32, 129, 16, 123, 9, 91, 56, 120, 15, 80, 55, 3, 10, 36, 27, 96, 84, 2, 68, 20, 119, 75, 90, 114, 118, 103, 116, 45, 35, 67, 85, 130, 53, 93, 126, 30, 113, 22, 105, 99, 46, 71, 50, 74, 39, 26, 38, 7, 41, 106, 121, 98, 89, 52, 13, 54, 72, 88, 31, 111, 42, 124, 101, 8, 108, 77, 51, 19, 66, 92, 110, 5, 86, 127, 104, 6, 23, 95, 81, 69, 87, 107, 128, 63, 102, 4, 43, 79, 125, 40, 122, 70, 14, 48, 25, 62, 64, 83, 49, 17, 59, 82, 115, 65, 78, 109, 47, 61, 28, 112, 24, 60, 18, 21, 58, 44, 11, 37, 97, 34, 73, 100, 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 1.51", "11 0.06", "13 0.28", "14 0.66", "2 -0.68", "24 0.4", "25 0.5", "26 0.5", "27 0.5", "3 -0.55", "4 -0.65", "5 -0.57", "6 -0.77", "7 -0.77", "8 -0.7", "9 0.28" } }, { 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 { 6, 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 2 acceptor", "1 2 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 4 5 14 anion", "4 1 6 7 8 anion" } } }, count { heavy-atom 14, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }