PC-Compounds ::= { { id { id cid 64240734 }, 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 }, element { cl, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17 }, aid2 { 18, 8, 7, 8, 9, 5, 10, 24, 6, 8, 19, 7, 20, 21, 22, 23, 11, 13, 12, 25, 26, 14, 15, 16, 27, 28, 17, 29, 18, 30, 31, 32, 33, 34, 35, 36, 18, 37 }, order { 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, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 8, below 19, 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, 37 }, conformers { { x { { -60908, 10, -4 }, { 6344, 10, -4 }, { -2275, 10, -4 }, { 3143, 10, -3 }, { 20765, 10, -4 }, { 18259, 10, -4 }, { 3621, 10, -4 }, { 7569, 10, -4 }, { -16338, 10, -4 }, { 44245, 10, -4 }, { -21546, 10, -4 }, { 5537, 10, -3 }, { -24913, 10, -4 }, { -35327, 10, -4 }, { -12588, 10, -4 }, { 68888, 10, -4 }, { -38694, 10, -4 }, { -43901, 10, -4 }, { 2247, 10, -3 }, { 19641, 10, -4 }, { 24686, 10, -4 }, { 2305, 10, -4 }, { -1076, 10, -4 }, { 32059, 10, -4 }, { 44017, 10, -4 }, { 46555, 10, -4 }, { 55859, 10, -4 }, { 53275, 10, -4 }, { -21022, 10, -4 }, { -39395, 10, -4 }, { -17982, 10, -4 }, { -8959, 10, -4 }, { -4105, 10, -4 }, { 68896, 10, -4 }, { 71453, 10, -4 }, { 76721, 10, -4 }, { -45255, 10, -4 } }, y { { 3645, 10, -4 }, { 11489, 10, -4 }, { -5702, 10, -4 }, { 4303, 10, -4 }, { -5434, 10, -4 }, { -13242, 10, -4 }, { -16977, 10, -4 }, { 1659, 10, -4 }, { -331, 10, -3 }, { -2247, 10, -4 }, { 8857, 10, -4 }, { 8142, 10, -4 }, { -13323, 10, -4 }, { 11009, 10, -4 }, { 19757, 10, -4 }, { 1551, 10, -4 }, { -11172, 10, -4 }, { 995, 10, -4 }, { -12142, 10, -4 }, { -6897, 10, -4 }, { -2203, 10, -3 }, { -2597, 10, -3 }, { -18394, 10, -4 }, { 9974, 10, -4 }, { -8061, 10, -4 }, { -9127, 10, -4 }, { 14195, 10, -4 }, { 14985, 10, -4 }, { -2284, 10, -3 }, { 20503, 10, -4 }, { 26419, 10, -4 }, { 25827, 10, -4 }, { 15851, 10, -4 }, { -432, 10, -3 }, { -5101, 10, -4 }, { 9153, 10, -4 }, { -19061, 10, -4 } }, z { { -331, 10, -4 }, { -13906, 10, -4 }, { 229, 10, -4 }, { -2926, 10, -4 }, { -4392, 10, -4 }, { 8404, 10, -4 }, { 7221, 10, -4 }, { -6738, 10, -4 }, { 152, 10, -4 }, { -556, 10, -4 }, { 4562, 10, -4 }, { 609, 10, -4 }, { -4406, 10, -4 }, { 4413, 10, -4 }, { 9491, 10, -4 }, { 2873, 10, -4 }, { -4553, 10, -4 }, { -145, 10, -4 }, { -12909, 10, -4 }, { 17264, 10, -4 }, { 9496, 10, -4 }, { 1104, 10, -4 }, { 17003, 10, -4 }, { -11381, 10, -4 }, { 873, 10, -3 }, { -8782, 10, -4 }, { -8526, 10, -4 }, { 892, 10, -3 }, { -7931, 10, -4 }, { 7825, 10, -4 }, { 16326, 10, -4 }, { 115, 10, -3 }, { 15202, 10, -4 }, { 12112, 10, -4 }, { -5434, 10, -4 }, { 3676, 10, -4 }, { -8142, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03D43C5E00000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 48072, 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 { 30446, 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 { "10366900 7 15482669061753007743", "10968037 39 18272650156327267415", "11315181 36 18408325514475626936", "11401426 45 18260829306141944367", "12107183 9 17620476809970756370", "12236239 1 18408321069015748443", "13533116 47 18335695002102937882", "14251764 18 18334571344743620634", "15048467 5 18413106156151154249", "17834076 25 18410011043793245679", "19489759 90 18272370880263036066", "200 152 18408319991110722087", "20300324 65 18130790065919563130", "20344682 1 16559033774814475805", "21267235 1 18341619252167576559", "23402539 116 18272083933065688198", "23536379 177 17918276433450833550", "23557571 272 17417819413210371681", "23559900 14 18201151139660234936", "26918003 58 17603591837409477665", "34797466 226 17418100940164520300", "34934 24 18412260610751568191", "351380 180 18272369798031777112", "3545911 37 18342177756465713262", "474 4 18114188565948799988", "5104073 3 18115594716935421321", "59755656 215 18271531914358111694", "59755656 520 17894627080282221458", "67856867 119 18267022936983540308" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35647, 10, -2 }, { 1308, 10, -2 }, { 154, 10, -2 }, { 9, 10, -1 }, { 1209, 10, -2 }, { 7, 10, -2 }, { -4, 10, -2 }, { 233, 10, -2 }, { 16, 10, -2 }, { -64, 10, -2 }, { 29, 10, -2 }, { 6, 10, -2 }, { 6, 10, -2 }, { -59, 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 { 729972, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2087, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 6, 11, 60, 70, 58, 46, 71, 55, 14, 76, 61, 40, 69, 57, 17, 16, 75, 73, 56, 62, 19, 64, 28, 67, 24, 48, 47, 59, 74, 49, 72, 38, 34, 4, 33, 68, 25, 18, 39, 32, 3, 63, 23, 37, 36, 45, 52, 65, 7, 41, 30, 50, 10, 54, 44, 66, 2, 29, 1, 15, 5, 42, 26, 51, 8, 12, 9, 53, 77, 35, 20, 43, 22, 13, 21, 31, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.18", "10 0.27", "11 -0.14", "13 -0.15", "14 -0.15", "15 0.14", "17 -0.15", "18 0.18", "2 -0.57", "24 0.36", "29 0.15", "3 -0.48", "30 0.15", "37 0.15", "4 -0.9", "5 0.33", "7 0.3", "8 0.57", "9 0.12" } }, { 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 { 48, 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 { "6", "1 16 hydrophobe", "1 2 acceptor", "1 4 cation", "1 4 donor", "5 3 5 6 7 8 rings", "6 9 11 13 14 17 18 rings" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }