PC-Compounds ::= { { id { id cid 54654964 }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, element { cl, s, o, o, o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 23, 25, 25, 26, 26, 27, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 34, 35, 35, 36, 36 }, aid2 { 37, 8, 9, 12, 31, 14, 17, 18, 23, 20, 24, 30, 34, 13, 20, 21, 24, 29, 54, 27, 58, 14, 15, 38, 18, 39, 16, 40, 41, 17, 42, 43, 19, 44, 45, 46, 24, 47, 48, 22, 49, 50, 51, 23, 25, 26, 27, 52, 28, 53, 28, 55, 30, 56, 57, 59, 60, 32, 33, 35, 61, 36, 62, 63, 64, 65, 37, 66, 37, 67 }, order { single, double, double, single, single, single, single, single, single, double, double, 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, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 13, above 10, top 14, bottom 15, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 18, bottom 13, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 19, bottom 16, below 44, parity counterclockwise, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { -3338, 10, -4 }, { -43255, 10, -4 }, { 33555, 10, -4 }, { 6175, 10, -4 }, { -1828, 10, -3 }, { 53612, 10, -4 }, { 19426, 10, -4 }, { -37226, 10, -4 }, { -56397, 10, -4 }, { 1832, 10, -4 }, { 41481, 10, -4 }, { -42922, 10, -4 }, { 10622, 10, -4 }, { 21793, 10, -4 }, { 16811, 10, -4 }, { 25169, 10, -4 }, { 30766, 10, -4 }, { 17216, 10, -4 }, { 43636, 10, -4 }, { -10277, 10, -4 }, { 6046, 10, -4 }, { -1393, 10, -3 }, { -5677, 10, -4 }, { 46945, 10, -4 }, { -26309, 10, -4 }, { -9803, 10, -4 }, { -3031, 10, -3 }, { -22082, 10, -4 }, { 4305, 10, -3 }, { 31883, 10, -4 }, { -32005, 10, -4 }, { -36714, 10, -4 }, { -18432, 10, -4 }, { 8631, 10, -4 }, { -27849, 10, -4 }, { -9567, 10, -4 }, { -14276, 10, -4 }, { 4363, 10, -4 }, { 2504, 10, -3 }, { 23341, 10, -4 }, { 9048, 10, -4 }, { 33272, 10, -4 }, { 19174, 10, -4 }, { 23329, 10, -4 }, { 2544, 10, -3 }, { 15197, 10, -4 }, { 42925, 10, -4 }, { 52149, 10, -4 }, { 16496, 10, -4 }, { -6, 10, -4 }, { 4885, 10, -4 }, { -32803, 10, -4 }, { -3559, 10, -4 }, { 35886, 10, -4 }, { -25159, 10, -4 }, { 42926, 10, -4 }, { 52767, 10, -4 }, { -49847, 10, -4 }, { 33557, 10, -4 }, { 31676, 10, -4 }, { -47234, 10, -4 }, { -14522, 10, -4 }, { -592, 10, -4 }, { 10013, 10, -4 }, { 7715, 10, -4 }, { -31655, 10, -4 }, { 987, 10, -4 } }, y { { 16966, 10, -4 }, { 17023, 10, -4 }, { -1593, 10, -3 }, { -23708, 10, -4 }, { -44279, 10, -4 }, { 7909, 10, -4 }, { 36674, 10, -4 }, { 25142, 10, -4 }, { 2044, 10, -3 }, { -35178, 10, -4 }, { 24431, 10, -4 }, { 503, 10, -4 }, { -23346, 10, -4 }, { -22787, 10, -4 }, { -22601, 10, -4 }, { -9913, 10, -4 }, { -4857, 10, -4 }, { -1651, 10, -3 }, { 302, 10, -3 }, { -34942, 10, -4 }, { -47894, 10, -4 }, { -22758, 10, -4 }, { -17547, 10, -4 }, { 11757, 10, -4 }, { -16824, 10, -4 }, { -646, 10, -3 }, { -5617, 10, -4 }, { -455, 10, -4 }, { 34825, 10, -4 }, { 34464, 10, -4 }, { 17007, 10, -4 }, { 14595, 10, -4 }, { 19409, 10, -4 }, { 36482, 10, -4 }, { 14582, 10, -4 }, { 19396, 10, -4 }, { 16983, 10, -4 }, { -14387, 10, -4 }, { -33024, 10, -4 }, { -31255, 10, -4 }, { -22988, 10, -4 }, { -12098, 10, -4 }, { -1969, 10, -4 }, { 1609, 10, -4 }, { -17102, 10, -4 }, { -5773, 10, -4 }, { 9364, 10, -4 }, { -3726, 10, -4 }, { -49823, 10, -4 }, { -56212, 10, -4 }, { -47364, 10, -4 }, { -20883, 10, -4 }, { -2517, 10, -4 }, { 26598, 10, -4 }, { 7986, 10, -4 }, { 44334, 10, -4 }, { 33696, 10, -4 }, { -5639, 10, -4 }, { 42306, 10, -4 }, { 24741, 10, -4 }, { 12635, 10, -4 }, { 21334, 10, -4 }, { 38682, 10, -4 }, { 44116, 10, -4 }, { 26589, 10, -4 }, { 12669, 10, -4 }, { 21264, 10, -4 } }, z { { -42494, 10, -4 }, { 5996, 10, -4 }, { -1396, 10, -4 }, { 21957, 10, -4 }, { 2094, 10, -4 }, { 9524, 10, -4 }, { 12273, 10, -4 }, { 16401, 10, -4 }, { 901, 10, -4 }, { -5643, 10, -4 }, { -1427, 10, -4 }, { 10875, 10, -4 }, { -7577, 10, -4 }, { 317, 10, -3 }, { -21611, 10, -4 }, { -23288, 10, -4 }, { -9964, 10, -4 }, { 16402, 10, -4 }, { -11964, 10, -4 }, { 1464, 10, -4 }, { -11488, 10, -4 }, { 8933, 10, -4 }, { 18939, 10, -4 }, { -43, 10, -4 }, { 6292, 10, -4 }, { 26369, 10, -4 }, { 13579, 10, -4 }, { 23603, 10, -4 }, { 8487, 10, -4 }, { 1876, 10, -3 }, { -767, 10, -3 }, { -20577, 10, -4 }, { -5533, 10, -4 }, { 21513, 10, -4 }, { -31346, 10, -4 }, { -16301, 10, -4 }, { -29208, 10, -4 }, { -6632, 10, -4 }, { 5396, 10, -4 }, { -23307, 10, -4 }, { -29343, 10, -4 }, { -30358, 10, -4 }, { -27885, 10, -4 }, { -5127, 10, -4 }, { 23638, 10, -4 }, { 15252, 10, -4 }, { -20887, 10, -4 }, { -13504, 10, -4 }, { -8921, 10, -4 }, { -7783, 10, -4 }, { -22348, 10, -4 }, { -1432, 10, -4 }, { 34338, 10, -4 }, { -9623, 10, -4 }, { 29693, 10, -4 }, { 306, 10, -3 }, { 13404, 10, -4 }, { 6392, 10, -4 }, { 26232, 10, -4 }, { 23826, 10, -4 }, { -22444, 10, -4 }, { 4406, 10, -4 }, { 16077, 10, -4 }, { 29231, 10, -4 }, { 26101, 10, -4 }, { -41347, 10, -4 }, { -14481, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0341F7F400000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 104033, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 60921, 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 { "10838868 49 15575258953097481677", "11112241 14 18412262818481400757", "11582403 64 18260551117042829066", "11725454 13 18260838085271921146", "12128747 34 18121505653077547277", "12156800 1 17325153827499443567", "13642711 20 18271248222576616468", "13965767 371 18261125036321449414", "14114207 22 16469509678175491836", "14279260 333 17621899595508685062", "15444296 8 16116021568833424742", "15975801 100 17531235146334486484", "16067690 210 16226056612739344940", "19309040 13 16843636913561366648", "20764821 26 18411419514300122424", "238 59 18268975549427802124", "25265897 201 16980734013459071590", "3493558 16 17044005564761950894", "35225 105 17534585405192091796", "4742675 86 16908603954991758212" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71113, 10, -2 }, { 862, 10, -2 }, { 583, 10, -2 }, { 348, 10, -2 }, { 204, 10, -2 }, { 266, 10, -2 }, { 238, 10, -2 }, { -779, 10, -2 }, { -113, 10, -2 }, { 206, 10, -2 }, { -89, 10, -2 }, { -115, 10, -2 }, { -189, 10, -2 }, { 291, 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 { 1484297, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4033, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 6, 39, 14, 49, 18, 121, 38, 107, 99, 69, 64, 83, 73, 113, 123, 13, 104, 23, 20, 62, 130, 76, 93, 81, 137, 90, 9, 61, 88, 103, 98, 26, 4, 48, 112, 10, 125, 110, 11, 65, 108, 117, 67, 77, 128, 56, 120, 115, 37, 41, 25, 129, 47, 84, 116, 55, 70, 75, 79, 5, 15, 122, 87, 111, 74, 78, 33, 29, 85, 50, 82, 17, 92, 94, 60, 135, 51, 114, 19, 102, 31, 12, 16, 119, 80, 40, 86, 24, 34, 66, 97, 43, 132, 124, 30, 54, 58, 45, 57, 106, 1, 59, 21, 127, 136, 126, 2, 109, 36, 100, 95, 46, 71, 7, 133, 35, 42, 27, 22, 91, 68, 96, 28, 89, 134, 44, 131, 52, 8, 105, 32, 118, 101, 72, 3, 53, 63 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.18", "10 -0.66", "11 -0.73", "12 -0.76", "13 0.3", "14 0.28", "17 0.28", "18 0.28", "19 0.06", "2 1.45", "20 0.54", "21 0.3", "22 0.09", "23 0.08", "24 0.57", "25 -0.15", "26 -0.15", "27 0.2", "28 -0.15", "29 0.3", "3 -0.56", "30 0.28", "31 -0.01", "32 -0.15", "33 -0.15", "34 0.28", "35 -0.15", "36 -0.15", "37 0.18", "4 -0.36", "5 -0.57", "52 0.15", "53 0.15", "54 0.37", "55 0.15", "58 0.42", "6 -0.57", "61 0.15", "62 0.15", "66 0.15", "67 0.15", "7 -0.56", "8 -0.65", "9 -0.65" } }, { 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 { 104, 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 { "12", "1 11 donor", "1 12 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "6 22 23 25 26 27 28 rings", "6 3 13 14 15 16 17 rings", "6 31 32 33 35 36 37 rings" } } }, count { heavy-atom 37, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }