PC-Compounds ::= { { id { id cid 70611787 }, 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 }, element { p, o, o, o, o, o, o, o, o, n, n, n, n, 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, 3, 3, 4, 4, 5, 6, 6, 7, 8, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 21, 22, 23 }, aid2 { 5, 7, 8, 9, 16, 17, 14, 29, 15, 30, 18, 18, 32, 35, 36, 17, 19, 20, 20, 21, 19, 23, 22, 23, 15, 16, 24, 17, 25, 18, 26, 27, 28, 21, 31, 22, 33, 34 }, order { single, single, single, double, 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, double, single, single } }, stereo { tetrahedral { center 14, above 3, top 15, bottom 16, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 14, bottom 17, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 14, bottom 18, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 10, bottom 15, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 5, top 6, bottom 16, below 28, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { 40372, 10, -4 }, { 6448, 10, -4 }, { 6984, 10, -4 }, { 624, 10, -4 }, { 32727, 10, -4 }, { 37755, 10, -4 }, { 51979, 10, -4 }, { 29819, 10, -4 }, { 45237, 10, -4 }, { -15271, 10, -4 }, { -2185, 10, -3 }, { -36893, 10, -4 }, { -55117, 10, -4 }, { 10511, 10, -4 }, { -2245, 10, -4 }, { 16954, 10, -4 }, { -5994, 10, -4 }, { 2752, 10, -3 }, { -2892, 10, -3 }, { -115, 10, -2 }, { -32802, 10, -4 }, { -4647, 10, -3 }, { -49869, 10, -4 }, { 16938, 10, -4 }, { -1028, 10, -3 }, { 2122, 10, -3 }, { -11131, 10, -4 }, { 23097, 10, -4 }, { 15249, 10, -4 }, { 3479, 10, -4 }, { -1135, 10, -4 }, { 392, 10, -2 }, { -50756, 10, -4 }, { -57079, 10, -4 }, { 58785, 10, -4 }, { 31695, 10, -4 } }, y { { -165, 10, -2 }, { 5551, 10, -4 }, { 36468, 10, -4 }, { 10661, 10, -4 }, { -3339, 10, -4 }, { 14834, 10, -4 }, { -10713, 10, -4 }, { -23239, 10, -4 }, { -25655, 10, -4 }, { -1527, 10, -4 }, { -21953, 10, -4 }, { 8826, 10, -4 }, { -6858, 10, -4 }, { 25246, 10, -4 }, { 18661, 10, -4 }, { 14531, 10, -4 }, { 994, 10, -3 }, { 6321, 10, -4 }, { -1408, 10, -4 }, { -14079, 10, -4 }, { -14162, 10, -4 }, { -1674, 10, -3 }, { 5135, 10, -4 }, { 28795, 10, -4 }, { 25649, 10, -4 }, { 18875, 10, -4 }, { 1581, 10, -3 }, { 1038, 10, -4 }, { 40354, 10, -4 }, { 1665, 10, -3 }, { -16902, 10, -4 }, { 21955, 10, -4 }, { -2628, 10, -3 }, { 1281, 10, -3 }, { -16871, 10, -4 }, { -32193, 10, -4 } }, z { { -2377, 10, -4 }, { -10207, 10, -4 }, { -5367, 10, -4 }, { 18939, 10, -4 }, { -7893, 10, -4 }, { 6143, 10, -4 }, { 7278, 10, -4 }, { 7861, 10, -4 }, { -13236, 10, -4 }, { -1267, 10, -4 }, { 477, 10, -3 }, { -5191, 10, -4 }, { -1009, 10, -4 }, { 2688, 10, -4 }, { 7526, 10, -4 }, { -6107, 10, -4 }, { -4452, 10, -4 }, { 1151, 10, -4 }, { -1777, 10, -4 }, { 2713, 10, -4 }, { 2003, 10, -4 }, { 2321, 10, -4 }, { -4508, 10, -4 }, { 10797, 10, -4 }, { 10059, 10, -4 }, { -15228, 10, -4 }, { -12168, 10, -4 }, { 9644, 10, -4 }, { -8707, 10, -4 }, { 26047, 10, -4 }, { 3964, 10, -4 }, { -313, 10, -4 }, { 51, 10, -2 }, { -7112, 10, -4 }, { 10736, 10, -4 }, { 11398, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435734B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 176444, 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 { 86918, 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 { "11265709 11 18411142411578720880", "12403259 226 18337105774331846293", "12553582 1 18265637428031185122", "12788726 201 18116995473195080912", "13004483 165 18338787932353176226", "13134695 92 17775279504150314329", "13533116 47 18272089448183296361", "13583140 156 17343215526731520137", "14341114 328 13326846725772923590", "14790565 3 17329990192582673197", "14866123 147 17764877896290835723", "15196674 1 18408885156913957119", "15352361 1 18411139100196047414", "15536298 74 18410008857671047691", "15885798 251 18410012109172228844", "17349148 13 17703517653138655143", "17492 89 18121218942234658431", "17804303 29 18333733537550872767", "20645477 70 18412263952014650094", "20832881 197 18334577919272959939", "21250096 35 18411980239154353510", "21279426 13 18337668608115260037", "2215653 11 18410289203535466639", "23175994 123 18411984641801514429", "23419403 2 17630580389274111848", "23559900 14 18411697729407100688", "3004659 81 18114186320087157846", "314173 41 18407763646706264694", "335352 9 18409166581047360477", "3421961 26 18412543241032419872", "350125 39 18334575695271178133", "5104073 3 18270125733543713947", "5207 123 18341054029675263574", "633830 44 16443063950021812669", "6443956 14 18408324406173539644", "9709674 26 18190744335112867979", "9981440 41 17254837993066844265" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4103, 10, -1 }, { 1038, 10, -2 }, { 307, 10, -2 }, { 99, 10, -2 }, { 256, 10, -2 }, { 85, 10, -2 }, { -14, 10, -2 }, { -67, 10, -1 }, { 81, 10, -2 }, { -235, 10, -2 }, { 5, 10, -2 }, { -53, 10, -2 }, { 4, 10, -2 }, { 72, 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 { 867387, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2317, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 59, 34, 69, 76, 73, 50, 80, 12, 83, 60, 14, 66, 47, 56, 81, 35, 3, 5, 46, 70, 77, 43, 37, 57, 26, 85, 44, 78, 13, 64, 19, 71, 84, 18, 45, 52, 15, 67, 75, 31, 2, 28, 74, 82, 40, 17, 79, 54, 72, 33, 61, 58, 10, 29, 30, 8, 42, 63, 65, 48, 32, 25, 62, 68, 9, 16, 55, 27, 23, 51, 53, 6, 24, 41, 38, 49, 21, 4, 36, 22, 39, 7, 11, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 1.51", "10 0.05", "11 -0.57", "12 -0.57", "13 -0.62", "14 0.28", "15 0.28", "16 0.28", "17 0.54", "18 0.56", "19 0.11", "2 -0.56", "20 0.04", "21 0.23", "22 0.16", "23 0.47", "29 0.4", "3 -0.68", "30 0.4", "31 0.15", "32 0.4", "33 0.15", "34 0.15", "35 0.5", "36 0.5", "4 -0.68", "5 -0.55", "6 -0.68", "7 -0.77", "8 -0.77", "9 -0.7" } }, { 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 { "17", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 10 11 20 cation", "3 10 12 19 cation", "3 12 13 23 cation", "4 1 7 8 9 anion", "5 10 11 19 20 21 rings", "5 2 14 15 16 17 rings", "6 12 13 19 21 22 23 rings" } } }, count { heavy-atom 23, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }