PC-Compounds ::= { { id { id cid 15996835 }, 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 }, element { s, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 12, 12, 13, 13, 14, 14, 15, 17, 17, 18, 18, 20, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 19, 15, 24, 16, 25, 7, 10, 30, 11, 19, 33, 10, 19, 8, 26, 27, 12, 28, 29, 10, 11, 13, 14, 17, 18, 15, 31, 16, 32, 16, 21, 34, 22, 35, 21, 22, 23, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, double, single, single, double, single, double, 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, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { -18968, 10, -4 }, { 39022, 10, -4 }, { 45121, 10, -4 }, { -7478, 10, -4 }, { 3318, 10, -4 }, { -11891, 10, -4 }, { -21061, 10, -4 }, { -28372, 10, -4 }, { 9238, 10, -4 }, { -3831, 10, -4 }, { 12387, 10, -4 }, { -29053, 10, -4 }, { 18251, 10, -4 }, { 24415, 10, -4 }, { 30303, 10, -4 }, { 33381, 10, -4 }, { -18918, 10, -4 }, { -39799, 10, -4 }, { -8687, 10, -4 }, { -30299, 10, -4 }, { -19545, 10, -4 }, { -40427, 10, -4 }, { -30973, 10, -4 }, { 37566, 10, -4 }, { 56297, 10, -4 }, { -21094, 10, -4 }, { -26591, 10, -4 }, { -38527, 10, -4 }, { -23438, 10, -4 }, { -1006, 10, -4 }, { 16184, 10, -4 }, { 26815, 10, -4 }, { 565, 10, -3 }, { -10535, 10, -4 }, { -47713, 10, -4 }, { -11585, 10, -4 }, { -4884, 10, -3 }, { -41355, 10, -4 }, { -26169, 10, -4 }, { -25958, 10, -4 }, { 38969, 10, -4 }, { 45233, 10, -4 }, { 27719, 10, -4 }, { 54251, 10, -4 }, { 58719, 10, -4 }, { 64895, 10, -4 } }, y { { 334, 10, -2 }, { -1839, 10, -3 }, { 7551, 10, -4 }, { -15194, 10, -4 }, { 22672, 10, -4 }, { 7484, 10, -4 }, { -18656, 10, -4 }, { -23827, 10, -4 }, { -618, 10, -4 }, { -2593, 10, -4 }, { 12377, 10, -4 }, { -13649, 10, -4 }, { -10976, 10, -4 }, { 15168, 10, -4 }, { -8212, 10, -4 }, { 4819, 10, -4 }, { -13215, 10, -4 }, { -4915, 10, -4 }, { 20302, 10, -4 }, { 5048, 10, -4 }, { -3806, 10, -4 }, { 4495, 10, -4 }, { 15103, 10, -4 }, { -25271, 10, -4 }, { 10901, 10, -4 }, { -26635, 10, -4 }, { -10346, 10, -4 }, { -26921, 10, -4 }, { -32905, 10, -4 }, { -22978, 10, -4 }, { -21234, 10, -4 }, { 25321, 10, -4 }, { 32126, 10, -4 }, { -20112, 10, -4 }, { -5248, 10, -4 }, { -3467, 10, -4 }, { 11361, 10, -4 }, { 17438, 10, -4 }, { 11342, 10, -4 }, { 2434, 10, -3 }, { -18403, 10, -4 }, { -33049, 10, -4 }, { -30013, 10, -4 }, { 19998, 10, -4 }, { 2651, 10, -4 }, { 12726, 10, -4 } }, z { { -16349, 10, -4 }, { 3105, 10, -4 }, { 10872, 10, -4 }, { -19496, 10, -4 }, { -7199, 10, -4 }, { -17542, 10, -4 }, { -22211, 10, -4 }, { -9846, 10, -4 }, { -8504, 10, -4 }, { -15373, 10, -4 }, { -4562, 10, -4 }, { 1274, 10, -4 }, { -5902, 10, -4 }, { 1944, 10, -4 }, { 615, 10, -4 }, { 4528, 10, -4 }, { 10719, 10, -4 }, { 1845, 10, -4 }, { -13605, 10, -4 }, { 217, 10, -2 }, { 20998, 10, -4 }, { 12123, 10, -4 }, { 32691, 10, -4 }, { 15508, 10, -4 }, { 2667, 10, -4 }, { -29736, 10, -4 }, { -26757, 10, -4 }, { -12628, 10, -4 }, { -6124, 10, -4 }, { -18852, 10, -4 }, { -8775, 10, -4 }, { 5002, 10, -4 }, { -431, 10, -3 }, { 10325, 10, -4 }, { -5587, 10, -4 }, { 28389, 10, -4 }, { 12545, 10, -4 }, { 35284, 10, -4 }, { 41787, 10, -4 }, { 29635, 10, -4 }, { 23916, 10, -4 }, { 16033, 10, -4 }, { 16131, 10, -4 }, { -3068, 10, -4 }, { -4105, 10, -4 }, { 917, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00F417A300000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 891772, 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 { 45701, 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 { "11370993 70 17631745842013967011", "11552529 35 17846207916715304654", "11578080 2 17699814532014778201", "11582403 64 15336867080931993865", "12422481 6 17901692379368481769", "12553582 1 17968394419211404710", "12633257 1 18199201589284620331", "12788726 201 17896296087409395461", "13009979 54 17698444669227628863", "13135754 10 16879651279564159569", "13140716 1 18119789341205733742", "13544653 18 17822290201853202190", "13583140 156 18339087106668535675", "13965767 371 18055661459044407529", "14251764 30 12252489772752752329", "14790565 3 18046635778778169676", "16752209 62 13191717945669314615", "17492 54 14476671950476696121", "20101258 96 18113612400571654124", "20511986 3 18271799138105540912", "20600515 1 16008751333242269711", "20715895 44 17986686883348548905", "20739085 24 18411986849747234894", "21427221 339 18200891624592787280", "23419403 2 16481854746103839589", "23557571 272 15864339260374468670", "35225 105 17607787431878832125", "469060 322 18263628731840674816", "484985 159 17024306323464674227", "4921388 177 15285627768608028774", "57527295 17 17171480499303129575" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49166, 10, -2 }, { 852, 10, -2 }, { 294, 10, -2 }, { 253, 10, -2 }, { 876, 10, -2 }, { 119, 10, -2 }, { 105, 10, -2 }, { -131, 10, -2 }, { 46, 10, -1 }, { -26, 10, -2 }, { -108, 10, -2 }, { -31, 10, -1 }, { 1, 10, -2 }, { -86, 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 { 1044969, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2782, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 9, 26, 24, 14, 4, 16, 19, 12, 18, 6, 22, 10, 23, 1, 17, 2, 27, 21, 8, 28, 7, 25, 15, 13, 20, 3, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.38", "10 0.41", "11 0.12", "12 -0.14", "13 -0.15", "14 -0.15", "15 0.08", "16 0.08", "17 -0.15", "18 -0.15", "19 0.65", "2 -0.36", "20 -0.14", "21 -0.15", "22 -0.15", "23 0.14", "24 0.28", "25 0.28", "3 -0.36", "30 0.4", "31 0.15", "32 0.15", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.82", "5 -0.55", "6 -0.66", "7 0.37", "8 0.14", "9 0.09" } }, { 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 { 6, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "3 4 6 10 cation", "6 12 17 18 20 21 22 rings", "6 5 6 9 10 11 19 rings", "6 9 11 13 14 15 16 rings" } } }, count { heavy-atom 25, 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 6 } } }