PC-Compounds ::= { { id { id cid 2130 }, 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, 28 }, element { n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11 }, aid2 { 2, 27, 28, 6, 7, 8, 6, 9, 10, 12, 7, 9, 11, 13, 8, 10, 11, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 }, order { single, single, single, single, single, single, single, single, single, single, single, 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, 28 }, conformers { { x { { 27385, 10, -4 }, { 12768, 10, -4 }, { -787, 10, -3 }, { -7955, 10, -4 }, { -7876, 10, -4 }, { 7526, 10, -4 }, { 7442, 10, -4 }, { 752, 10, -3 }, { -13007, 10, -4 }, { -12925, 10, -4 }, { -13009, 10, -4 }, { -11518, 10, -4 }, { -11664, 10, -4 }, { -11529, 10, -4 }, { 11198, 10, -4 }, { 11236, 10, -4 }, { 11101, 10, -4 }, { 11113, 10, -4 }, { 11227, 10, -4 }, { 11176, 10, -4 }, { -23974, 10, -4 }, { -96, 10, -2 }, { -9458, 10, -4 }, { -2389, 10, -3 }, { -23976, 10, -4 }, { -9603, 10, -4 }, { 30871, 10, -4 }, { 30819, 10, -4 } }, y { { 3, 10, -4 }, { -29, 10, -4 }, { -7575, 10, -4 }, { -6961, 10, -4 }, { 14563, 10, -4 }, { -7582, 10, -4 }, { -6971, 10, -4 }, { 14502, 10, -4 }, { -14458, 10, -4 }, { 6949, 10, -4 }, { 756, 10, -3 }, { -12947, 10, -4 }, { -11898, 10, -4 }, { 24889, 10, -4 }, { -17931, 10, -4 }, { -2897, 10, -4 }, { -1841, 10, -4 }, { -17304, 10, -4 }, { 19711, 10, -4 }, { 20138, 10, -4 }, { -14693, 10, -4 }, { -24881, 10, -4 }, { 11932, 10, -4 }, { 7089, 10, -4 }, { 7712, 10, -4 }, { 12982, 10, -4 }, { 5227, 10, -4 }, { 4882, 10, -4 } }, z { { -1, 10, -4 }, { 53, 10, -4 }, { -12444, 10, -4 }, { 12763, 10, -4 }, { -372, 10, -4 }, { -12357, 10, -4 }, { 1278, 10, -3 }, { -318, 10, -4 }, { 317, 10, -4 }, { -12747, 10, -4 }, { 12325, 10, -4 }, { -21269, 10, -4 }, { 21814, 10, -4 }, { -635, 10, -4 }, { -12384, 10, -4 }, { -2157, 10, -3 }, { 21773, 10, -4 }, { 13332, 10, -4 }, { -9246, 10, -4 }, { 8368, 10, -4 }, { 286, 10, -4 }, { 583, 10, -4 }, { -21884, 10, -4 }, { -1301, 10, -3 }, { 12507, 10, -4 }, { 21231, 10, -4 }, { 8029, 10, -4 }, { -8265, 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 "0000085200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 167343, 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 { 42967, 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 17825647981172467852", "12423570 1 15580846563329995619", "13024252 1 17095241419262117506", "137420 1 13536492669398563589", "14817 1 15121569780472054275", "15557651 10 17899443920321466077", "16945 1 18126879116081583369", "241688 4 17483951580140535845", "369184 2 18187079559814750496", "5084963 1 18263078975889272936", "68250623 7 18194131938827123981" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22139, 10, -2 }, { 209, 10, -2 }, { 149, 10, -2 }, { 149, 10, -2 }, { 122, 10, -2 }, { 22, 10, -2 }, { 3, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -36, 10, -2 }, { -3, 10, -2 }, { -36, 10, -2 }, { -21, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 480609, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1162, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 -0.99", "2 0.27", "27 0.36", "28 0.36" } }, { 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 { 12, 10, -1 } }, { 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 { "6", "1 1 cation", "1 1 donor", "6 2 3 4 6 7 9 rings", "6 2 3 5 6 8 10 rings", "6 2 4 5 7 8 11 rings", "6 3 4 5 9 10 11 rings" } } }, count { heavy-atom 11, 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 } } }