PC-Compounds ::= { { id { id cid 136449 }, 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, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8 }, aid2 { 9, 9, 23, 24, 4, 5, 10, 11, 6, 12, 13, 7, 14, 15, 8, 16, 17, 9, 18, 19, 20, 21, 22 }, order { double, 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 }, conformers { { x { { 28858, 10, -4 }, { 39441, 10, -4 }, { -9841, 10, -4 }, { -22182, 10, -4 }, { 306, 10, -3 }, { -35376, 10, -4 }, { 1539, 10, -3 }, { -47673, 10, -4 }, { 28322, 10, -4 }, { -10025, 10, -4 }, { -1012, 10, -3 }, { -21935, 10, -4 }, { -21816, 10, -4 }, { 3136, 10, -4 }, { 3403, 10, -4 }, { -35894, 10, -4 }, { -35612, 10, -4 }, { 153, 10, -2 }, { 15345, 10, -4 }, { -56786, 10, -4 }, { -47688, 10, -4 }, { -47977, 10, -4 }, { 38748, 10, -4 }, { 48793, 10, -4 } }, y { { -13445, 10, -4 }, { 6965, 10, -4 }, { 5946, 10, -4 }, { -3099, 10, -4 }, { -2274, 10, -4 }, { 4649, 10, -4 }, { 6729, 10, -4 }, { -4288, 10, -4 }, { -1183, 10, -4 }, { 12212, 10, -4 }, { 12685, 10, -4 }, { -9759, 10, -4 }, { -9515, 10, -4 }, { -8728, 10, -4 }, { -8908, 10, -4 }, { 10936, 10, -4 }, { 11407, 10, -4 }, { 13087, 10, -4 }, { 13273, 10, -4 }, { 1772, 10, -4 }, { -10444, 10, -4 }, { -10946, 10, -4 }, { 17091, 10, -4 }, { 3031, 10, -4 } }, z { { 117, 10, -4 }, { -164, 10, -4 }, { 317, 10, -4 }, { 123, 10, -4 }, { 4, 10, -4 }, { 115, 10, -4 }, { -124, 10, -4 }, { -341, 10, -4 }, { -47, 10, -4 }, { 9315, 10, -4 }, { -833, 10, -3 }, { 8837, 10, -4 }, { -8771, 10, -4 }, { -8868, 10, -4 }, { 8736, 10, -4 }, { 9083, 10, -4 }, { -8517, 10, -4 }, { -9058, 10, -4 }, { 8674, 10, -4 }, { -319, 10, -4 }, { -9391, 10, -4 }, { 8342, 10, -4 }, { -295, 10, -4 }, { -125, 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 "0002150100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 24059, 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 { 20297, 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 18413671318149895977", "11987891 38 18411420618206846455", "12932764 1 17131255905218137512", "14123238 8 18260548948125716949", "14325111 11 18410575067499040481", "177051 138 18272090465600110391", "17834076 25 18334296487451669836", "190213 19 17675927594867161205", "20279233 1 17749114391378129618", "20645477 70 18337953389821565166", "20719005 15 18410855468733927139", "21293036 1 17675924304690168833", "22485316 2 18410852166326199639", "23402539 116 15936682744715863191" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 17437, 10, -2 }, { 874, 10, -2 }, { 95, 10, -2 }, { 6, 10, -1 }, { 388, 10, -2 }, { 13, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { -8, 10, -2 }, { -45, 10, -2 }, { 0, 10, 0 }, { 7, 10, -2 }, { -1, 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 { 312244, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1129, 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, 55, 42, 53, 7, 61, 28, 29, 59, 5, 43, 9, 37, 33, 76, 69, 19, 49, 2, 48, 58, 24, 47, 66, 15, 11, 46, 10, 36, 54, 18, 40, 50, 31, 78, 27, 16, 25, 63, 4, 71, 17, 52, 80, 57, 73, 3, 14, 60, 67, 81, 74, 51, 82, 72, 21, 68, 12, 6, 75, 8, 30, 77, 70, 45, 13, 79, 38, 26, 39, 41, 62, 23, 22, 34, 56, 64, 20, 44, 32, 35, 65 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 -0.57", "2 -0.8", "23 0.37", "24 0.37", "7 0.06", "9 0.57" } }, { 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 { 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 { "4", "1 1 acceptor", "1 2 donor", "1 8 hydrophobe", "5 3 4 5 6 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 2 } } }