PC-Compounds ::= { { id { id cid 25485 }, 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 }, element { o, o, o, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10 }, aid2 { 5, 6, 4, 10, 7, 26, 6, 8, 11, 7, 9, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25 }, 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 } }, stereo { tetrahedral { center 4, above 2, top 6, bottom 8, below 11, parity any, type tetrahedral }, tetrahedral { center 5, above 1, top 7, bottom 9, below 12, parity any, type tetrahedral } }, 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 }, conformers { { x { { 6157, 10, -4 }, { -19783, 10, -4 }, { 26004, 10, -4 }, { -175, 10, -2 }, { 18955, 10, -4 }, { -4091, 10, -4 }, { 29351, 10, -4 }, { -28897, 10, -4 }, { 21823, 10, -4 }, { -32018, 10, -4 }, { -16998, 10, -4 }, { 18852, 10, -4 }, { -2716, 10, -4 }, { -4117, 10, -4 }, { 29526, 10, -4 }, { 39369, 10, -4 }, { -26598, 10, -4 }, { -38219, 10, -4 }, { -30858, 10, -4 }, { 16388, 10, -4 }, { 32452, 10, -4 }, { 19117, 10, -4 }, { -31848, 10, -4 }, { -3324, 10, -3 }, { -40536, 10, -4 }, { 17048, 10, -4 } }, y { { 173, 10, -4 }, { -9271, 10, -4 }, { -18742, 10, -4 }, { 3893, 10, -4 }, { 418, 10, -3 }, { 8775, 10, -4 }, { -5669, 10, -4 }, { 12911, 10, -4 }, { 18335, 10, -4 }, { -14586, 10, -4 }, { 3466, 10, -4 }, { 3733, 10, -4 }, { 1902, 10, -3 }, { 8648, 10, -4 }, { -5914, 10, -4 }, { -3215, 10, -4 }, { 23425, 10, -4 }, { 10662, 10, -4 }, { 11815, 10, -4 }, { 25811, 10, -4 }, { 20731, 10, -4 }, { 19683, 10, -4 }, { -25394, 10, -4 }, { -12895, 10, -4 }, { -1059, 10, -3 }, { -2074, 10, -3 } }, z { { -2084, 10, -4 }, { 2319, 10, -4 }, { 2128, 10, -4 }, { -2685, 10, -4 }, { 2786, 10, -4 }, { 2648, 10, -4 }, { -2408, 10, -4 }, { 181, 10, -3 }, { -1991, 10, -4 }, { -2523, 10, -4 }, { -13639, 10, -4 }, { 13749, 10, -4 }, { -916, 10, -4 }, { 13614, 10, -4 }, { -13355, 10, -4 }, { 1237, 10, -4 }, { -229, 10, -4 }, { -3472, 10, -4 }, { 12533, 10, -4 }, { 3876, 10, -4 }, { -836, 10, -4 }, { -1252, 10, -3 }, { -823, 10, -4 }, { -13271, 10, -4 }, { 3053, 10, -4 }, { -1093, 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 "0000638D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 255727, 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 { 20306, 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 { "12897270 3 18263362649662463861", "12932764 1 17531239530873330181", "14325111 11 18411419526836597965", "15310529 11 18271243932020390669", "17990270 104 18411983537905560198", "18511873 20 18267306426257318473", "19973954 147 18410575101896202317", "20201158 50 18335419109939957954", "20645477 70 18413103991883698567", "20653091 64 18413110554746369696", "20711978 1 18410853286895822063", "21501502 16 18411703200968432965", "23552423 10 18335139808084518280", "3248919 1 18337378422427953457", "93112 12 18409448063901900893", "9939556 21 18410015407601675501" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 18819, 10, -2 }, { 57, 10, -1 }, { 186, 10, -2 }, { 64, 10, -2 }, { 94, 10, -2 }, { 2, 10, -1 }, { -1, 10, -2 }, { 137, 10, -2 }, { -2, 10, -1 }, { -26, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { -3, 10, -2 }, { -26, 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 { 341339, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1221, 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, 43, 54, 80, 99, 27, 62, 116, 68, 28, 41, 91, 86, 32, 113, 103, 55, 106, 89, 104, 49, 59, 79, 109, 4, 22, 88, 31, 48, 101, 78, 37, 53, 25, 34, 12, 82, 63, 38, 100, 105, 30, 115, 23, 35, 50, 110, 112, 39, 18, 8, 6, 95, 94, 47, 69, 46, 58, 92, 14, 66, 107, 75, 70, 29, 24, 60, 33, 44, 72, 83, 102, 36, 19, 71, 90, 10, 87, 15, 61, 96, 111, 65, 7, 42, 73, 64, 76, 21, 2, 81, 17, 108, 5, 16, 85, 26, 51, 9, 97, 67, 98, 13, 74, 84, 114, 3, 45, 52, 93, 56, 77, 11, 57, 20, 40 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 -0.56", "10 0.28", "2 -0.56", "26 0.4", "3 -0.68", "4 0.28", "5 0.28", "6 0.28", "7 0.28" } }, { 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 { "4", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor" } } }, count { heavy-atom 10, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }