PC-Compounds ::= { { id { id cid 12348 }, 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 }, element { o, o, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9 }, aid2 { 6, 8, 8, 4, 5, 10, 11, 6, 12, 13, 7, 14, 15, 16, 17, 18, 19, 20, 9, 21, 22, 23 }, order { single, single, 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, 23 }, conformers { { x { { 1483, 10, -3 }, { 28873, 10, -4 }, { -21752, 10, -4 }, { -9114, 10, -4 }, { -34344, 10, -4 }, { 3478, 10, -4 }, { -46943, 10, -4 }, { 26995, 10, -4 }, { 37976, 10, -4 }, { -21884, 10, -4 }, { -21666, 10, -4 }, { -8985, 10, -4 }, { -9036, 10, -4 }, { -34617, 10, -4 }, { -34174, 10, -4 }, { 3609, 10, -4 }, { 3783, 10, -4 }, { -47132, 10, -4 }, { -47586, 10, -4 }, { -55825, 10, -4 }, { 3738, 10, -3 }, { 37204, 10, -4 }, { 47656, 10, -4 } }, y { { 512, 10, -3 }, { -13223, 10, -4 }, { -3447, 10, -4 }, { 5125, 10, -4 }, { 5209, 10, -4 }, { -3424, 10, -4 }, { -3295, 10, -4 }, { -1132, 10, -4 }, { 9066, 10, -4 }, { -9824, 10, -4 }, { -10098, 10, -4 }, { 11703, 10, -4 }, { 11777, 10, -4 }, { 11709, 10, -4 }, { 11715, 10, -4 }, { -9801, 10, -4 }, { -976, 10, -3 }, { -9669, 10, -4 }, { -9714, 10, -4 }, { 3097, 10, -4 }, { 15281, 10, -4 }, { 15211, 10, -4 }, { 3975, 10, -4 } }, z { { 36, 10, -4 }, { -59, 10, -4 }, { 28, 10, -3 }, { 283, 10, -4 }, { -4, 10, -3 }, { 177, 10, -4 }, { -386, 10, -4 }, { -72, 10, -4 }, { -219, 10, -4 }, { 9203, 10, -4 }, { -8442, 10, -4 }, { 9064, 10, -4 }, { -8444, 10, -4 }, { 8783, 10, -4 }, { -886, 10, -3 }, { -8742, 10, -4 }, { 9119, 10, -4 }, { -9284, 10, -4 }, { 8458, 10, -4 }, { -598, 10, -4 }, { 8751, 10, -4 }, { -9223, 10, -4 }, { -294, 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 "0000303C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 15716, 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 { 10148, 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 18410575093464101029", "12932764 1 17131819954656780369", "14123238 8 18334857242560647845", "14325111 11 18410575071788733027", "17834076 25 18333452066753214660", "190213 19 17675927594872422965", "20279233 1 17821453464671924234", "20645477 70 18338797819046670974", "20719005 15 18410575093268844257", "22485316 2 18410007745717441191", "23402539 116 12829481584987654291", "449060 50 18335703883398706932" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 17348, 10, -2 }, { 873, 10, -2 }, { 97, 10, -2 }, { 6, 10, -1 }, { 376, 10, -2 }, { 11, 10, -2 }, { 0, 10, 0 }, { -22, 10, -2 }, { -14, 10, -2 }, { -6, 10, -1 }, { 0, 10, 0 }, { 5, 10, -2 }, { -1, 10, -2 }, { -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 { 311059, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1125, 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, 40, 44, 36, 67, 38, 68, 48, 62, 87, 2, 66, 74, 13, 30, 4, 58, 69, 64, 83, 5, 10, 45, 54, 56, 70, 35, 39, 3, 78, 7, 42, 49, 80, 60, 50, 41, 72, 59, 23, 43, 55, 75, 51, 84, 34, 33, 25, 6, 24, 85, 81, 57, 31, 32, 26, 65, 63, 86, 76, 61, 37, 27, 18, 22, 52, 47, 46, 79, 9, 20, 21, 53, 15, 16, 17, 82, 12, 11, 29, 8, 77, 71, 14, 19, 28, 73 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 -0.43", "2 -0.57", "6 0.28", "8 0.66", "9 0.06" } }, { 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 { "2", "1 2 acceptor", "1 7 hydrophobe" } } }, count { heavy-atom 9, 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 } } }