PC-Compounds ::= { { id { id cid 65434427 }, 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 }, element { f, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 21 }, aid2 { 16, 15, 21, 12, 7, 12, 24, 8, 19, 28, 7, 8, 9, 10, 22, 23, 13, 25, 14, 26, 12, 15, 16, 14, 27, 29, 17, 18, 20, 30, 20, 31, 32, 33, 34, 35, 36, 37, 38 }, order { single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, 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 }, conformers { { x { { 24815, 10, -4 }, { 14511, 10, -4 }, { 5452, 10, -4 }, { -4728, 10, -4 }, { -20167, 10, -4 }, { -28165, 10, -4 }, { -18532, 10, -4 }, { -24267, 10, -4 }, { -4171, 10, -3 }, { -22443, 10, -4 }, { 1935, 10, -3 }, { 6204, 10, -4 }, { -45621, 10, -4 }, { -35988, 10, -4 }, { 23063, 10, -4 }, { 28262, 10, -4 }, { 35691, 10, -4 }, { 40891, 10, -4 }, { -16351, 10, -4 }, { 44605, 10, -4 }, { 15129, 10, -4 }, { -16351, 10, -4 }, { -32749, 10, -4 }, { -2482, 10, -4 }, { -49351, 10, -4 }, { -15657, 10, -4 }, { -56167, 10, -4 }, { -2791, 10, -3 }, { -3905, 10, -3 }, { 38654, 10, -4 }, { 47829, 10, -4 }, { -24679, 10, -4 }, { -13278, 10, -4 }, { -7853, 10, -4 }, { 54438, 10, -4 }, { 7547, 10, -4 }, { 24962, 10, -4 }, { 13017, 10, -4 } }, y { { -23468, 10, -4 }, { 14498, 10, -4 }, { -21551, 10, -4 }, { -2621, 10, -4 }, { 26179, 10, -4 }, { 3193, 10, -4 }, { -5628, 10, -4 }, { 16074, 10, -4 }, { 51, 10, -4 }, { -17588, 10, -4 }, { -4708, 10, -4 }, { -10385, 10, -4 }, { -11908, 10, -4 }, { -20729, 10, -4 }, { 7553, 10, -4 }, { -11668, 10, -4 }, { 12855, 10, -4 }, { -6366, 10, -4 }, { 38525, 10, -4 }, { 5894, 10, -4 }, { 11799, 10, -4 }, { 14237, 10, -4 }, { 19915, 10, -4 }, { 6316, 10, -4 }, { 6818, 10, -4 }, { -24922, 10, -4 }, { -1435, 10, -3 }, { 28095, 10, -4 }, { -30031, 10, -4 }, { 22403, 10, -4 }, { -11786, 10, -4 }, { 42779, 10, -4 }, { 45907, 10, -4 }, { 36936, 10, -4 }, { 10021, 10, -4 }, { 17893, 10, -4 }, { 14491, 10, -4 }, { 1252, 10, -4 } }, z { { -13668, 10, -4 }, { 13389, 10, -4 }, { 7868, 10, -4 }, { -1546, 10, -4 }, { -2145, 10, -4 }, { -5399, 10, -4 }, { -501, 10, -4 }, { -11893, 10, -4 }, { -4277, 10, -4 }, { 5517, 10, -4 }, { -151, 10, -4 }, { 2513, 10, -4 }, { 1744, 10, -4 }, { 6639, 10, -4 }, { 5366, 10, -4 }, { -8318, 10, -4 }, { 2718, 10, -4 }, { -10967, 10, -4 }, { -8822, 10, -4 }, { -5447, 10, -4 }, { 27379, 10, -4 }, { -19272, 10, -4 }, { -17725, 10, -4 }, { -5832, 10, -4 }, { -8013, 10, -4 }, { 9615, 10, -4 }, { 2628, 10, -4 }, { 4213, 10, -4 }, { 11338, 10, -4 }, { 6978, 10, -4 }, { -17323, 10, -4 }, { -14517, 10, -4 }, { -1349, 10, -4 }, { -1554, 10, -3 }, { -7508, 10, -4 }, { 32374, 10, -4 }, { 31361, 10, -4 }, { 29404, 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 "03E6733B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 722724, 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 { 35521, 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 18341325665135138967", "10498660 4 18259978263005059893", "10764073 3 16828352340900016170", "11578080 2 15050876478691145418", "11615757 297 17346322638969889619", "11640471 11 16370997469327283961", "12173636 292 18190176781138693461", "12236239 1 15195296343193733142", "12788726 201 17894905218591361601", "13134695 92 17346877854040450568", "14251745 187 18411414003656497888", "14251757 17 18269841926093825246", "14790565 3 17977104553365851621", "15961568 22 18043252542770977036", "17357779 13 18340477950318256109", "18186145 218 18341342119265717082", "19049666 15 18269550555064032623", "20510252 161 18334857204032594657", "20600515 1 17605268686714391519", "20645477 70 17846225440487847126", "21486144 27 17416674929111765227", "221357 26 18272090461320844165", "22182937 141 18196940972193830321", "2297311 6 18262531371848836295", "23402539 116 18188484791425571486", "23536364 44 17913792534854138390", "23557571 272 18333735727599117479", "23559900 14 18334852796942767342", "238 59 17986081094362338037", "23845131 108 17614292066024443297", "3524813 1 18271520987322792496", "4028521 119 18261105258270682551", "474 4 15983114115444301490", "5281201 14 18271816696195545406", "6049 1 18343858909707698569", "621550 5 18200048329323560745", "6287921 2 17767402757409350561", "6438718 38 15696324953880895009" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4032, 10, -1 }, { 847, 10, -2 }, { 301, 10, -2 }, { 144, 10, -2 }, { 12, 10, -2 }, { 246, 10, -2 }, { -9, 10, -1 }, { -158, 10, -2 }, { 163, 10, -2 }, { 196, 10, -2 }, { 54, 10, -2 }, { -104, 10, -2 }, { 38, 10, -2 }, { 183, 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 { 856501, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2255, 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, 7, 27, 40, 34, 19, 35, 5, 18, 38, 6, 30, 16, 32, 24, 11, 12, 26, 21, 2, 14, 31, 29, 23, 17, 41, 9, 39, 25, 10, 36, 4, 33, 15, 37, 28, 13, 20, 8, 3, 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 { "30", "1 -0.19", "10 -0.15", "11 0.09", "12 0.54", "13 -0.15", "14 -0.15", "15 0.08", "16 0.19", "17 -0.15", "18 -0.15", "19 0.27", "2 -0.36", "20 -0.15", "21 0.28", "24 0.37", "25 0.15", "26 0.15", "27 0.15", "28 0.36", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "35 0.15", "4 -0.55", "5 -0.9", "6 -0.14", "7 0.12", "8 0.41", "9 -0.15" } }, { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "6 11 15 16 17 18 20 rings", "6 6 7 9 10 13 14 rings" } } }, count { heavy-atom 21, 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 2 } } }