PC-Compounds ::= { { id { id cid 13526 }, 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 { s, s, p, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 5, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12 }, aid2 { 3, 7, 8, 9, 4, 5, 6, 11, 12, 8, 13, 14, 15, 16, 10, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27 }, order { single, single, single, single, 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, 24, 25, 26, 27 }, conformers { { x { { 4457, 10, -4 }, { -35891, 10, -4 }, { 22058, 10, -4 }, { 3491, 10, -3 }, { 24125, 10, -4 }, { 21784, 10, -4 }, { -8959, 10, -4 }, { -22367, 10, -4 }, { -49752, 10, -4 }, { -62931, 10, -4 }, { 47915, 10, -4 }, { 2465, 10, -3 }, { -8459, 10, -4 }, { -7314, 10, -4 }, { -22827, 10, -4 }, { -23918, 10, -4 }, { -4954, 10, -3 }, { -48779, 10, -4 }, { -63598, 10, -4 }, { -64356, 10, -4 }, { -71247, 10, -4 }, { 49744, 10, -4 }, { 49031, 10, -4 }, { 55219, 10, -4 }, { 3075, 10, -3 }, { 14527, 10, -4 }, { 29073, 10, -4 } }, y { { -4714, 10, -4 }, { 1101, 10, -4 }, { -358, 10, -3 }, { -5407, 10, -4 }, { 11427, 10, -4 }, { -13875, 10, -4 }, { -1498, 10, -4 }, { -2056, 10, -4 }, { -796, 10, -4 }, { 1353, 10, -4 }, { -4463, 10, -4 }, { 22509, 10, -4 }, { -9, 10, -1 }, { 8357, 10, -4 }, { 5506, 10, -4 }, { -11935, 10, -4 }, { -10851, 10, -4 }, { 6486, 10, -4 }, { 11425, 10, -4 }, { -5933, 10, -4 }, { 179, 10, -4 }, { 5661, 10, -4 }, { -11643, 10, -4 }, { -6781, 10, -4 }, { 20268, 10, -4 }, { 25195, 10, -4 }, { 30976, 10, -4 } }, z { { 9782, 10, -4 }, { -6386, 10, -4 }, { -1645, 10, -4 }, { 815, 10, -3 }, { -754, 10, -3 }, { -12647, 10, -4 }, { -1837, 10, -4 }, { 5345, 10, -4 }, { 5051, 10, -4 }, { -2145, 10, -4 }, { 2594, 10, -4 }, { 1278, 10, -4 }, { -9801, 10, -4 }, { -6322, 10, -4 }, { 13259, 10, -4 }, { 9822, 10, -4 }, { 9371, 10, -4 }, { 13165, 10, -4 }, { -64, 10, -2 }, { -10198, 10, -4 }, { 4882, 10, -4 }, { -1082, 10, -4 }, { -5572, 10, -4 }, { 10385, 10, -4 }, { 10062, 10, -4 }, { 4394, 10, -4 }, { -403, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000034D600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 103117, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15223, 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 { "11287383 113 18409168844405395923", "12815109 37 15482666875424574739", "14115302 16 17561364019360388038", "14123238 8 18059855052221941059", "14251718 22 13542459878412140179", "17802600 8 18259982656598425845", "17834072 33 18271524299581224287", "17834076 25 17131830962763507114", "18186145 218 17895186736126925995", "20606313 2 18410576205908272352", "20645477 70 18411422808302472935", "212847 35 17749111097117120860", "22485316 2 16271923805496176695", "23402539 116 18408597063809322951", "23557571 272 16343709793949206976", "42788 4 16877943824137372315", "58051976 378 18342739594423862983" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24089, 10, -2 }, { 1226, 10, -2 }, { 133, 10, -2 }, { 99, 10, -2 }, { 1445, 10, -2 }, { 86, 10, -2 }, { 6, 10, -2 }, { 2, 10, -2 }, { 0, 10, 0 }, { -174, 10, -2 }, { 7, 10, -2 }, { -2, 10, -1 }, { -18, 10, -2 }, { 18, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 394012, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1686, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 64, 40, 58, 46, 114, 84, 67, 15, 27, 8, 98, 81, 2, 82, 106, 24, 111, 112, 66, 113, 13, 33, 4, 95, 3, 71, 51, 39, 83, 34, 70, 77, 7, 79, 26, 11, 97, 49, 35, 102, 48, 92, 56, 50, 41, 54, 90, 18, 68, 36, 23, 47, 53, 107, 96, 22, 99, 78, 52, 85, 16, 43, 31, 32, 88, 30, 105, 94, 101, 91, 14, 28, 63, 9, 38, 55, 108, 103, 42, 29, 80, 57, 110, 69, 44, 72, 45, 65, 104, 100, 20, 93, 37, 74, 5, 12, 109, 21, 59, 73, 17, 87, 75, 19, 76, 89, 61, 25, 86, 6, 62, 60, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.48", "11 0.28", "12 0.28", "2 -0.46", "3 1.49", "4 -0.55", "5 -0.55", "6 -0.7", "7 0.23", "8 0.23", "9 0.23" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "3", "1 10 hydrophobe", "1 6 acceptor", "4 2 7 8 9 hydrophobe" } } }, count { heavy-atom 12, 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 } } }