PC-Compounds ::= { { id { id cid 6544 }, 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 }, element { o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 10 }, aid2 { 8, 3, 4, 5, 6, 7, 11, 12, 8, 13, 14, 15, 16, 17, 18, 19, 20, 9, 10, 9, 21, 22, 23, 24 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 9618, 10, -4 }, { -12853, 10, -4 }, { -242, 10, -3 }, { -8234, 10, -4 }, { -14875, 10, -4 }, { -26352, 10, -4 }, { 11831, 10, -4 }, { 5921, 10, -4 }, { 15666, 10, -4 }, { 21698, 10, -4 }, { -4795, 10, -4 }, { -3071, 10, -4 }, { -8502, 10, -4 }, { -14876, 10, -4 }, { -22349, 10, -4 }, { -5645, 10, -4 }, { -184, 10, -2 }, { -29913, 10, -4 }, { -25542, 10, -4 }, { -34023, 10, -4 }, { 25937, 10, -4 }, { 31878, 10, -4 }, { 18959, 10, -4 }, { 21849, 10, -4 } }, y { { -26013, 10, -4 }, { 268, 10, -3 }, { 13451, 10, -4 }, { -11025, 10, -4 }, { 2163, 10, -4 }, { 6278, 10, -4 }, { 9448, 10, -4 }, { -14373, 10, -4 }, { -3322, 10, -4 }, { 20712, 10, -4 }, { 2272, 10, -3 }, { 15815, 10, -4 }, { -11329, 10, -4 }, { -18917, 10, -4 }, { -5381, 10, -4 }, { -295, 10, -4 }, { 11814, 10, -4 }, { 16048, 10, -4 }, { 671, 10, -3 }, { -115, 10, -3 }, { -6045, 10, -4 }, { 17127, 10, -4 }, { 27372, 10, -4 }, { 26529, 10, -4 } }, z { { 487, 10, -4 }, { 57, 10, -4 }, { -3669, 10, -4 }, { -5167, 10, -4 }, { 15352, 10, -4 }, { -6406, 10, -4 }, { -743, 10, -4 }, { -969, 10, -4 }, { 704, 10, -4 }, { 354, 10, -4 }, { 1715, 10, -4 }, { -14374, 10, -4 }, { -16131, 10, -4 }, { -1442, 10, -4 }, { 18067, 10, -4 }, { 20699, 10, -4 }, { 19167, 10, -4 }, { -2947, 10, -4 }, { -17326, 10, -4 }, { -3943, 10, -4 }, { 2867, 10, -4 }, { 2206, 10, -4 }, { 8601, 10, -4 }, { -8919, 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 "0000199000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 169749, 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 { "12423570 1 15406160532565132381", "13024252 1 14709984103841822476", "14817 1 16372432486514736450", "16945 1 18338516331020923821", "18185500 45 18271799073601935559", "21040471 1 18194117645223637156", "21922407 69 17130985365391641059", "23211744 25 17627206181561695197", "23211744 41 17604410956197460525", "23552423 10 18340761564093416319", "241688 4 17474099904363281952", "2748010 2 18336832016714676990", "29004967 10 18190751829540272467", "5084963 1 18202281433081224756" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19993, 10, -2 }, { 279, 10, -2 }, { 221, 10, -2 }, { 94, 10, -2 }, { 1, 10, -1 }, { 124, 10, -2 }, { 32, 10, -2 }, { -153, 10, -2 }, { -12, 10, -2 }, { -95, 10, -2 }, { -14, 10, -2 }, { 48, 10, -2 }, { -13, 10, -2 }, { 2, 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 { 399592, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1183, 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, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 -0.57", "10 0.14", "21 0.15", "3 0.14", "4 0.06", "7 -0.28", "8 0.49", "9 -0.14" } }, { 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 { 6, 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 { "3", "1 1 acceptor", "3 2 5 6 hydrophobe", "6 2 3 4 7 8 9 rings" } } }, count { heavy-atom 10, 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 8 } } }