PC-Compounds ::= { { id { id cid 53377443 }, 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 }, element { s, s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 14, 14, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26 }, aid2 { 3, 4, 6, 17, 17, 26, 15, 10, 27, 12, 15, 30, 11, 13, 10, 11, 14, 16, 15, 13, 20, 21, 18, 28, 19, 29, 22, 19, 31, 32, 23, 33, 24, 34, 25, 35, 24, 36, 37, 26, 38, 39 }, order { double, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, double, single, single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 2182, 10, -3 }, { -4959, 10, -4 }, { 18671, 10, -4 }, { 35416, 10, -4 }, { -198, 10, -4 }, { 16008, 10, -4 }, { -20618, 10, -4 }, { -9531, 10, -4 }, { 12323, 10, -4 }, { 20827, 10, -4 }, { -1969, 10, -4 }, { -28648, 10, -4 }, { -23015, 10, -4 }, { 17238, 10, -4 }, { -7406, 10, -4 }, { 34247, 10, -4 }, { 11361, 10, -4 }, { 3066, 10, -3 }, { 39164, 10, -4 }, { -42069, 10, -4 }, { -31074, 10, -4 }, { 13595, 10, -4 }, { -49997, 10, -4 }, { -4451, 10, -3 }, { 175, 10, -3 }, { -9084, 10, -4 }, { 6024, 10, -4 }, { 10726, 10, -4 }, { 40982, 10, -4 }, { -2478, 10, -3 }, { 34481, 10, -4 }, { 49601, 10, -4 }, { -46417, 10, -4 }, { -26925, 10, -4 }, { 23244, 10, -4 }, { -60447, 10, -4 }, { -5069, 10, -3 }, { 1198, 10, -4 }, { -1923, 10, -3 } }, y { { 17547, 10, -4 }, { 25553, 10, -4 }, { 25953, 10, -4 }, { 17016, 10, -4 }, { -7792, 10, -4 }, { 1629, 10, -4 }, { -3744, 10, -4 }, { -13067, 10, -4 }, { -15864, 10, -4 }, { -9109, 10, -4 }, { -12185, 10, -4 }, { -4554, 10, -4 }, { -9337, 10, -4 }, { -26306, 10, -4 }, { -7615, 10, -4 }, { -12796, 10, -4 }, { 22786, 10, -4 }, { -29995, 10, -4 }, { -23239, 10, -4 }, { -746, 10, -4 }, { -10289, 10, -4 }, { 2516, 10, -3 }, { -1739, 10, -4 }, { -6512, 10, -4 }, { 29304, 10, -4 }, { 29941, 10, -4 }, { 99, 10, -3 }, { -31736, 10, -4 }, { -78, 10, -2 }, { -444, 10, -4 }, { -38147, 10, -4 }, { -26147, 10, -4 }, { 296, 10, -3 }, { -13962, 10, -4 }, { 2397, 10, -3 }, { 1196, 10, -4 }, { -7284, 10, -4 }, { 31678, 10, -4 }, { 32749, 10, -4 } }, z { { -12512, 10, -4 }, { -3609, 10, -4 }, { -23913, 10, -4 }, { -7493, 10, -4 }, { 25873, 10, -4 }, { -15543, 10, -4 }, { 16036, 10, -4 }, { -7964, 10, -4 }, { 1341, 10, -4 }, { -741, 10, -3 }, { 2553, 10, -4 }, { 4632, 10, -4 }, { -7197, 10, -4 }, { 9174, 10, -4 }, { 15997, 10, -4 }, { -833, 10, -3 }, { 773, 10, -4 }, { 8254, 10, -4 }, { -498, 10, -4 }, { 5225, 10, -4 }, { -18589, 10, -4 }, { 14157, 10, -4 }, { -6192, 10, -4 }, { -18089, 10, -4 }, { 20904, 10, -4 }, { 1242, 10, -3 }, { -17924, 10, -4 }, { 15976, 10, -4 }, { -15243, 10, -4 }, { 24694, 10, -4 }, { 14328, 10, -4 }, { -1253, 10, -4 }, { 14467, 10, -4 }, { -27944, 10, -4 }, { 18912, 10, -4 }, { -5825, 10, -4 }, { -26989, 10, -4 }, { 31448, 10, -4 }, { 1487, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032E79A300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 710796, 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 { 50797, 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 { "10165383 225 17251221617459558477", "11578080 2 17701797939163731880", "1200032 147 14421215749193358415", "12156800 1 16666228337519201368", "12422481 6 17550986622770550593", "12788726 201 18199478661861764740", "13134695 92 18341885294746355820", "14251757 17 17675926482291303039", "1813 80 17988636364023530775", "20600515 1 17969759930895893282", "20626108 58 17489012855865582815", "20905425 154 18343869917598472300", "22112679 90 17916885537686687419", "229495 10 17827951694346226075", "23419403 2 17977628036441997596", "23557571 272 17702100266248757762", "238 59 18053671561772335549", "27425 322 14833044425998317753", "35225 105 16971067837145121562", "57527585 103 17319332746527990091", "5895379 119 16916521267413320737", "6438718 38 17837794234685128882", "70251023 43 18199483090269005078", "7471813 234 18341607067023637006", "81228 2 17904767674235251642" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51022, 10, -2 }, { 701, 10, -2 }, { 384, 10, -2 }, { 209, 10, -2 }, { 557, 10, -2 }, { 256, 10, -2 }, { -12, 10, -2 }, { -438, 10, -2 }, { 266, 10, -2 }, { -319, 10, -2 }, { -89, 10, -2 }, { 17, 10, -2 }, { 71, 10, -2 }, { -152, 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 { 1103057, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2788, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 11, 42, 84, 108, 100, 83, 41, 68, 60, 107, 64, 110, 95, 85, 109, 17, 89, 76, 86, 58, 99, 91, 62, 111, 69, 12, 79, 92, 28, 93, 36, 97, 113, 27, 59, 19, 96, 3, 80, 56, 47, 82, 50, 112, 46, 52, 39, 102, 87, 51, 14, 88, 101, 90, 2, 31, 106, 98, 20, 45, 66, 53, 72, 26, 24, 73, 103, 104, 55, 54, 94, 32, 61, 35, 74, 23, 30, 40, 44, 8, 67, 81, 48, 57, 15, 49, 43, 6, 13, 71, 77, 10, 4, 105, 75, 16, 34, 37, 78, 70, 5, 21, 7, 9, 38, 33, 63, 25, 65, 29, 18, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 1.5", "10 0.2", "11 0.36", "12 0.12", "13 0.18", "14 -0.15", "15 0.63", "16 -0.15", "17 -0.02", "18 -0.15", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.11", "27 0.42", "28 0.15", "29 0.15", "3 -0.65", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "5 -0.57", "6 -0.76", "7 -0.55", "8 -0.63", "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 { 4, 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 { "10", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 acceptor", "5 2 17 22 25 26 rings", "6 12 13 20 21 23 24 rings", "6 7 8 11 12 13 15 rings", "6 9 10 14 16 18 19 rings" } } }, count { heavy-atom 26, 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 8 } } }