PC-Compounds ::= { { id { id cid 63484234 }, 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 }, element { i, i, cl, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h }, charge { { aid 5, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 12, 12, 13, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20 }, aid2 { 13, 21, 17, 11, 8, 8, 10, 11, 23, 14, 11, 12, 13, 17, 18, 14, 22, 16, 15, 16, 24, 25, 19, 20, 26, 21, 27, 21, 28 }, order { single, single, single, double, single, double, single, single, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -9268, 10, -4 }, { 70072, 10, -4 }, { 22936, 10, -4 }, { 1853, 10, -4 }, { -56011, 10, -4 }, { -38822, 10, -4 }, { 8198, 10, -4 }, { -44007, 10, -4 }, { -14851, 10, -4 }, { 22164, 10, -4 }, { -946, 10, -4 }, { -22668, 10, -4 }, { -20411, 10, -4 }, { -36044, 10, -4 }, { -41602, 10, -4 }, { -33786, 10, -4 }, { 29923, 10, -4 }, { 28135, 10, -4 }, { 43651, 10, -4 }, { 41863, 10, -4 }, { 49621, 10, -4 }, { -18132, 10, -4 }, { 4476, 10, -4 }, { -51982, 10, -4 }, { -38342, 10, -4 }, { 22939, 10, -4 }, { 49663, 10, -4 }, { 46332, 10, -4 } }, y { { 35555, 10, -4 }, { -6937, 10, -4 }, { -9092, 10, -4 }, { 8594, 10, -4 }, { -16235, 10, -4 }, { -26886, 10, -4 }, { 1303, 10, -4 }, { -16567, 10, -4 }, { 6428, 10, -4 }, { -645, 10, -4 }, { 5654, 10, -4 }, { -503, 10, -3 }, { 18012, 10, -4 }, { -4903, 10, -4 }, { 6681, 10, -4 }, { 18138, 10, -4 }, { -5374, 10, -4 }, { 2278, 10, -4 }, { -7182, 10, -4 }, { 47, 10, -3 }, { -4261, 10, -4 }, { -13956, 10, -4 }, { -911, 10, -4 }, { 7143, 10, -4 }, { 27041, 10, -4 }, { 6035, 10, -4 }, { -10869, 10, -4 }, { 2821, 10, -4 } }, z { { 5135, 10, -4 }, { -4754, 10, -4 }, { 27051, 10, -4 }, { -18915, 10, -4 }, { 1768, 10, -4 }, { -6778, 10, -4 }, { 2468, 10, -4 }, { -1871, 10, -4 }, { -287, 10, -3 }, { 1109, 10, -4 }, { -7201, 10, -4 }, { -4343, 10, -4 }, { 2559, 10, -4 }, { -388, 10, -4 }, { 5042, 10, -4 }, { 6516, 10, -4 }, { 11693, 10, -4 }, { -11153, 10, -4 }, { 10014, 10, -4 }, { -12833, 10, -4 }, { -225, 10, -3 }, { -8602, 10, -4 }, { 11682, 10, -4 }, { 8236, 10, -4 }, { 10781, 10, -4 }, { -19837, 10, -4 }, { 183, 10, -2 }, { -22462, 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 "03C8B14A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 692864, 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 { 45752, 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 17702932635200330681", "10369192 42 17199643493474883680", "10447042 23 16153420637209614594", "10595046 47 18408891711851533628", "11046707 91 18408319999674140013", "11056379 131 18339929203484046428", "11315181 36 18408608058450937956", "11370993 144 16343436015917815567", "11545043 162 17846778494588262978", "12107183 9 17399233054486129136", "12236239 1 18113904848740607148", "12553582 1 18339632434635229223", "12596602 18 18335421270804425292", "12788726 201 18334292024943765593", "13288520 33 18411421717739209623", "13583140 156 17417802899150536094", "13782708 43 17418092109727772918", "13911987 19 15575298544142854622", "14787075 74 18189619513322139172", "15183329 4 17168408412660300047", "15537594 2 17968381151851803363", "17138139 8 17751070529880850787", "17844677 252 18130794464435845648", "18222031 100 18201992283409374181", "18927931 339 18202283597945215607", "200 152 17167861941736659756", "20511986 3 17822280241745421637", "20600515 1 18059029301905402025", "20645477 70 15647050430919083386", "21033648 29 16558455397021802281", "21054139 6 17894630374943948706", "21065201 7 18129381514589478012", "21267235 1 18408892866760113555", "21650355 55 18342455929061375481", "2297311 6 18272658926260401044", "23366157 5 18047474714808668693", "23402539 116 18408323268017794892", "23557571 272 17917158191085999725", "23559900 14 18343860009108842336", "351380 3 18260266382417723915", "5104073 3 18202285822453659376", "5265222 85 17917715755951844038", "57724786 102 14907889531458448426", "602551 16 18272649073568760478", "633830 44 12463575101162630996", "7495541 125 17846497054593685456", "7970288 3 18340766065230718583" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43034, 10, -2 }, { 1343, 10, -2 }, { 251, 10, -2 }, { 152, 10, -2 }, { 1151, 10, -2 }, { 162, 10, -2 }, { 74, 10, -2 }, { -68, 10, -1 }, { -97, 10, -2 }, { -466, 10, -2 }, { 21, 10, -2 }, { 16, 10, -1 }, { -21, 10, -2 }, { -101, 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 { 872636, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2583, 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 { 1, 12, 10, 11, 14, 3, 6, 5, 4, 13, 9, 8, 7, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.08", "10 0.12", "11 0.54", "12 -0.15", "13 0.08", "14 0.13", "15 -0.15", "16 -0.15", "17 0.18", "18 -0.15", "19 -0.15", "2 -0.08", "20 -0.15", "21 0.08", "22 0.15", "23 0.37", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.18", "4 -0.57", "5 -0.52", "6 -0.52", "7 -0.55", "8 0.91", "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 { "9", "1 1 hydrophobe", "1 2 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 donor", "6 10 17 18 19 20 21 rings", "6 9 12 13 14 15 16 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 } } }