PC-Compounds ::= { { id { id cid 59034953 }, 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, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, element { o, o, o, o, n, n, n, n, n, n, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 11, 14, 12, 33, 13, 34, 15, 42, 11, 16, 17, 16, 19, 35, 16, 18, 17, 24, 22, 24, 22, 48, 49, 12, 27, 13, 28, 14, 29, 15, 30, 31, 32, 18, 22, 20, 36, 37, 21, 38, 39, 23, 40, 41, 25, 43, 44, 45, 26, 46, 47, 50, 51, 52 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 11, above 1, top 5, bottom 12, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 13, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 12, bottom 14, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 15, below 30, parity clockwise, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { -2138, 10, -3 }, { 11649, 10, -4 }, { -368, 10, -3 }, { -4552, 10, -3 }, { -711, 10, -3 }, { 1417, 10, -3 }, { 55, 10, -3 }, { -28351, 10, -4 }, { -31633, 10, -4 }, { -15474, 10, -4 }, { -7788, 10, -4 }, { -2419, 10, -4 }, { -9683, 10, -4 }, { -23426, 10, -4 }, { -33148, 10, -4 }, { 3034, 10, -4 }, { -16675, 10, -4 }, { -11735, 10, -4 }, { 25377, 10, -4 }, { 35617, 10, -4 }, { 41575, 10, -4 }, { -19698, 10, -4 }, { 52259, 10, -4 }, { -35166, 10, -4 }, { 58773, 10, -4 }, { 69883, 10, -4 }, { -2422, 10, -4 }, { -5277, 10, -4 }, { -9754, 10, -4 }, { -27898, 10, -4 }, { -29546, 10, -4 }, { -34845, 10, -4 }, { 14086, 10, -4 }, { -8873, 10, -4 }, { 15124, 10, -4 }, { 30061, 10, -4 }, { 22033, 10, -4 }, { 30998, 10, -4 }, { 43673, 10, -4 }, { 3372, 10, -3 }, { 46005, 10, -4 }, { -51555, 10, -4 }, { 60049, 10, -4 }, { 47789, 10, -4 }, { -44778, 10, -4 }, { 5111, 10, -3 }, { 62898, 10, -4 }, { -6571, 10, -4 }, { -2144, 10, -3 }, { 77918, 10, -4 }, { 66071, 10, -4 }, { 74147, 10, -4 } }, y { { 16996, 10, -4 }, { 21765, 10, -4 }, { 41499, 10, -4 }, { 22225, 10, -4 }, { -2428, 10, -4 }, { -5617, 10, -4 }, { -23355, 10, -4 }, { -6052, 10, -4 }, { -29636, 10, -4 }, { -46421, 10, -4 }, { 12525, 10, -4 }, { 2039, 10, -3 }, { 33617, 10, -4 }, { 29217, 10, -4 }, { 26316, 10, -4 }, { -10829, 10, -4 }, { -1011, 10, -3 }, { -2305, 10, -3 }, { -13596, 10, -4 }, { -15127, 10, -4 }, { -1718, 10, -4 }, { -33014, 10, -4 }, { -3723, 10, -4 }, { -16558, 10, -4 }, { 9342, 10, -4 }, { 7343, 10, -4 }, { 14636, 10, -4 }, { 15531, 10, -4 }, { 39553, 10, -4 }, { 36403, 10, -4 }, { 18344, 10, -4 }, { 35316, 10, -4 }, { 27742, 10, -4 }, { 49683, 10, -4 }, { 4386, 10, -4 }, { -8728, 10, -4 }, { -23467, 10, -4 }, { -20093, 10, -4 }, { -21685, 10, -4 }, { 4814, 10, -4 }, { 3376, 10, -4 }, { 20464, 10, -4 }, { -10415, 10, -4 }, { -8745, 10, -4 }, { -14211, 10, -4 }, { 15889, 10, -4 }, { 14591, 10, -4 }, { -48969, 10, -4 }, { -53478, 10, -4 }, { 1174, 10, -4 }, { 2424, 10, -4 }, { 16989, 10, -4 } }, z { { 9629, 10, -4 }, { -3947, 10, -4 }, { 7579, 10, -4 }, { -3603, 10, -4 }, { 5775, 10, -4 }, { 15931, 10, -4 }, { 6318, 10, -4 }, { -5437, 10, -4 }, { -10791, 10, -4 }, { -5337, 10, -4 }, { 7791, 10, -4 }, { -4122, 10, -4 }, { -2689, 10, -4 }, { 2192, 10, -4 }, { -9163, 10, -4 }, { 9531, 10, -4 }, { -226, 10, -4 }, { 213, 10, -4 }, { 2029, 10, -3 }, { 9074, 10, -4 }, { 4637, 10, -4 }, { -5344, 10, -4 }, { -6141, 10, -4 }, { -10504, 10, -4 }, { -10731, 10, -4 }, { -20924, 10, -4 }, { 17095, 10, -4 }, { -13531, 10, -4 }, { -11875, 10, -4 }, { 9154, 10, -4 }, { -15719, 10, -4 }, { -15159, 10, -4 }, { -11218, 10, -4 }, { 8372, 10, -4 }, { 1741, 10, -3 }, { 28921, 10, -4 }, { 23694, 10, -4 }, { 45, 10, -3 }, { 12592, 10, -4 }, { 686, 10, -4 }, { 13278, 10, -4 }, { -11022, 10, -4 }, { -2278, 10, -4 }, { -14811, 10, -4 }, { -14952, 10, -4 }, { -15049, 10, -4 }, { -2032, 10, -4 }, { -1279, 10, -4 }, { -9436, 10, -4 }, { -16779, 10, -4 }, { -29928, 10, -4 }, { -23847, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0384CD4900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 506627, 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 { 8642, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10670039 82 18334583460645824636", "10871710 139 18333735710561653226", "10906281 52 18048039563269555833", "1100329 8 18411971452068315793", "11049842 53 18052807067041129482", "12035759 4 18261104210071867080", "12173636 292 18052517907844861448", "12553582 1 18338504365290179411", "12788726 201 18408037425138757786", "13583140 156 16376348607804609323", "13911987 19 18265325110895010997", "14251757 5 18411699906712770814", "14790565 3 18124593085458670777", "14840074 17 18189342273051398069", "14955137 171 18265345069586774115", "15575132 122 18116433639754522997", "15842332 3 18042108896222446818", "17492 54 18189598472540899229", "19591789 44 17621584030780186483", "20101258 96 18119822557781850619", "20642791 239 18042112327362920495", "20642791 35 18265324182690691281", "22620623 9 17988348338899751990", "22907989 373 18338500955180546318", "23557571 272 18129644409833027024", "23559900 14 18127123293889966792", "25147074 1 18040986307951335746", "255183 451 17694783325841769263", "312425 83 18267885908384108638", "340366 18 17905040357973498850", "458136 41 17624130504083944785", "6034566 193 18122070797236854945", "6287921 2 17331676847587483249", "7288768 16 16733284391038920488", "7364860 26 17472959071172013083" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4817, 10, -1 }, { 1006, 10, -2 }, { 521, 10, -2 }, { 144, 10, -2 }, { 2172, 10, -2 }, { 13, 10, -2 }, { -9, 10, -2 }, { -221, 10, -2 }, { 643, 10, -2 }, { -648, 10, -2 }, { 67, 10, -2 }, { 159, 10, -2 }, { 26, 10, -2 }, { -206, 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 { 1005998, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2697, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 38, 51, 36, 45, 35, 20, 62, 79, 15, 53, 43, 83, 33, 78, 52, 49, 74, 69, 48, 4, 21, 65, 71, 27, 67, 32, 40, 77, 59, 80, 70, 23, 16, 30, 56, 29, 39, 7, 14, 54, 9, 72, 58, 42, 75, 34, 81, 73, 44, 68, 31, 47, 19, 46, 41, 22, 6, 18, 57, 63, 50, 28, 64, 60, 3, 37, 26, 61, 8, 13, 24, 66, 11, 10, 82, 55, 5, 2, 17, 76, 25, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.56", "10 -0.9", "11 0.54", "12 0.28", "13 0.28", "14 0.28", "15 0.28", "16 0.27", "17 0.11", "18 0.23", "19 0.37", "2 -0.68", "22 0.41", "24 0.47", "3 -0.68", "33 0.4", "34 0.4", "35 0.4", "4 -0.68", "42 0.4", "45 0.15", "48 0.4", "49 0.4", "5 0.05", "6 -0.85", "7 -0.57", "8 -0.57", "9 -0.62" } }, { 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 { 9, 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 { "17", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 2 donor", "1 26 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 donor", "3 8 9 24 cation", "4 20 21 23 25 hydrophobe", "4 5 6 7 16 cation", "5 1 11 12 13 14 rings", "5 5 7 16 17 18 rings", "6 8 9 17 18 22 24 rings" } } }, count { heavy-atom 26, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }