PC-Compound ::= { id { id cid 910 }, 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 }, element { o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12, 14, 14, 15, 15, 16, 17 }, aid2 { 9, 13, 28, 13, 17, 8, 23, 24, 11, 17, 27, 8, 9, 18, 19, 13, 20, 10, 11, 12, 14, 15, 21, 16, 22, 16, 25, 26, 29 }, order { double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 7, bottom 13, below 20, 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 }, conformers { { x { { -6961, 10, -4 }, { -31925, 10, -4 }, { -27719, 10, -4 }, { 36076, 10, -4 }, { -4248, 10, -3 }, { 15364, 10, -4 }, { -18334, 10, -4 }, { -30944, 10, -4 }, { -5959, 10, -4 }, { 7508, 10, -4 }, { 17402, 10, -4 }, { 9461, 10, -4 }, { -29909, 10, -4 }, { 29881, 10, -4 }, { 21939, 10, -4 }, { 32149, 10, -4 }, { 24447, 10, -4 }, { -16842, 10, -4 }, { -19357, 10, -4 }, { -32596, 10, -4 }, { 1752, 10, -4 }, { 3828, 10, -3 }, { -41193, 10, -4 }, { -50877, 10, -4 }, { 2372, 10, -3 }, { 41864, 10, -4 }, { 6127, 10, -4 }, { -31333, 10, -4 }, { 19633, 10, -4 } }, y { { 6093, 10, -4 }, { 20201, 10, -4 }, { 6468, 10, -4 }, { 2479, 10, -3 }, { -11443, 10, -4 }, { 14756, 10, -4 }, { -11868, 10, -4 }, { -3214, 10, -4 }, { -3945, 10, -4 }, { -8238, 10, -4 }, { 1103, 10, -4 }, { -21714, 10, -4 }, { 798, 10, -3 }, { -3236, 10, -4 }, { -26052, 10, -4 }, { -16813, 10, -4 }, { 25133, 10, -4 }, { -16041, 10, -4 }, { -20151, 10, -4 }, { 1008, 10, -4 }, { -29134, 10, -4 }, { 3283, 10, -4 }, { -15295, 10, -4 }, { -5677, 10, -4 }, { -36627, 10, -4 }, { -20207, 10, -4 }, { 17519, 10, -4 }, { 27397, 10, -4 }, { 34714, 10, -4 } }, z { { 14836, 10, -4 }, { -539, 10, -4 }, { -18081, 10, -4 }, { -242, 10, -3 }, { 396, 10, -4 }, { 3085, 10, -4 }, { 3934, 10, -4 }, { 4109, 10, -4 }, { 7792, 10, -4 }, { 2996, 10, -4 }, { 883, 10, -4 }, { 856, 10, -4 }, { -613, 10, -3 }, { -3595, 10, -4 }, { -3623, 10, -4 }, { -5849, 10, -4 }, { 1349, 10, -4 }, { -6104, 10, -4 }, { 11047, 10, -4 }, { 14082, 10, -4 }, { 2656, 10, -4 }, { -5541, 10, -4 }, { -8953, 10, -4 }, { 5, 10, -3 }, { -5343, 10, -4 }, { -9326, 10, -4 }, { 6295, 10, -4 }, { -7179, 10, -4 }, { 3963, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000038E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 437665, 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 { 4573, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10498660 4 17240756230158966591", "10608611 8 18335139791105070203", "116883 192 17333373398561609478", "11715629 250 18261106413368932647", "11759241 127 18044370754432333391", "12932764 1 17604148112894186603", "13134695 92 18194113028418689294", "14250199 8 18411130304044814749", "15219456 202 18335421283077053201", "15375462 6 18338800116969718615", "15502722 9 18412546534966153404", "16945 1 18341062830369383554", "17041 50 18265897951814645030", "18186145 218 18337107861147686971", "19930381 70 18194683893949701825", "20645477 70 18343868826935222463", "20671657 53 18127136277438887494", "21524375 3 18119809368284865824", "21639500 275 18413107281712108620", "21947302 44 18334849524156257464", "221490 88 18410303522503198722", "22802520 49 18335700499217613693", "23114952 82 18408610249042371740", "23402539 116 18127411138508957670", "23526113 38 18115600244363613434", "23532345 88 18343293764857314023", "23557571 272 17532388641210838771", "23559900 14 18341607067065952170", "23598291 2 17702128917943902353", "25 1 18043816372775468171", "2748010 2 18123207941678515794", "3071541 158 18335989675202438054", "3286 77 18260828185213827326", "58051976 378 18268709587582561086", "6049 1 18042140837429645747", "7364860 26 18413111671237308978", "74978 22 18339079276959167195", "7832392 63 18052539872197109785", "81228 2 17549832079584145170", "84936 182 18130506418085637736", "93112 12 18338797814920099383" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31641, 10, -2 }, { 673, 10, -2 }, { 28, 10, -1 }, { 98, 10, -2 }, { 383, 10, -2 }, { 83, 10, -2 }, { 14, 10, -2 }, { 96, 10, -2 }, { 143, 10, -2 }, { -268, 10, -2 }, { 15, 10, -2 }, { 55, 10, -2 }, { 11, 10, -2 }, { 62, 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 { 659103, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1761, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 62, 76, 43, 12, 71, 63, 11, 30, 81, 79, 97, 48, 68, 17, 83, 34, 28, 96, 42, 37, 60, 78, 54, 91, 51, 24, 56, 93, 15, 89, 46, 98, 5, 73, 88, 44, 75, 50, 94, 92, 32, 95, 86, 33, 77, 23, 39, 74, 64, 59, 57, 67, 26, 65, 9, 35, 70, 72, 31, 3, 53, 61, 4, 7, 90, 45, 47, 22, 66, 80, 19, 2, 58, 18, 25, 82, 13, 87, 38, 84, 20, 52, 36, 85, 8, 40, 14, 6, 49, 69, 27, 55, 10, 41, 21, 16, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "26", "1 -0.57", "10 0.09", "11 0.12", "12 -0.15", "13 0.66", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.57", "2 -0.65", "21 0.15", "22 0.15", "23 0.36", "24 0.36", "25 0.15", "26 0.15", "27 0.37", "28 0.5", "29 0.06", "3 -0.57", "4 -0.57", "5 -0.99", "6 -0.55", "7 0.06", "8 0.33", "9 0.42" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 donor", "3 2 3 13 anion", "6 10 11 12 14 15 16 rings" } } }, count { heavy-atom 17, 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 9 } }