PC-Compounds ::= { { id { id cid 70432404 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 14, 14, 14, 16, 16, 17, 17, 17 }, aid2 { 7, 10, 14, 15, 11, 16, 31, 15, 7, 8, 11, 9, 12, 18, 13, 19, 15, 20, 21, 17, 13, 22, 23, 16, 24, 25, 26, 27, 28, 29, 30 }, order { single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -3088, 10, -4 }, { 30803, 10, -4 }, { -1372, 10, -3 }, { 56733, 10, -4 }, { 18738, 10, -4 }, { -24367, 10, -4 }, { -15209, 10, -4 }, { -3671, 10, -3 }, { -18395, 10, -4 }, { 8478, 10, -4 }, { -21235, 10, -4 }, { -39895, 10, -4 }, { -30738, 10, -4 }, { 42337, 10, -4 }, { 19646, 10, -4 }, { 53794, 10, -4 }, { -27173, 10, -4 }, { -44104, 10, -4 }, { -11399, 10, -4 }, { 11497, 10, -4 }, { 6526, 10, -4 }, { -49519, 10, -4 }, { -3323, 10, -3 }, { 40076, 10, -4 }, { 45015, 10, -4 }, { 62743, 10, -4 }, { 51023, 10, -4 }, { -368, 10, -2 }, { -28352, 10, -4 }, { -20312, 10, -4 }, { 64087, 10, -4 } }, y { { -2274, 10, -4 }, { -2358, 10, -4 }, { 22354, 10, -4 }, { -13013, 10, -4 }, { 13448, 10, -4 }, { 3148, 10, -4 }, { -6204, 10, -4 }, { -108, 10, -3 }, { -19784, 10, -4 }, { -7399, 10, -4 }, { 17369, 10, -4 }, { -1466, 10, -3 }, { -24012, 10, -4 }, { 6108, 10, -4 }, { 2621, 10, -4 }, { -798, 10, -4 }, { 26537, 10, -4 }, { 5973, 10, -4 }, { -27182, 10, -4 }, { -16724, 10, -4 }, { -9012, 10, -4 }, { -17953, 10, -4 }, { -34583, 10, -4 }, { 15637, 10, -4 }, { 7867, 10, -4 }, { 5491, 10, -4 }, { -32, 10, -2 }, { 3039, 10, -3 }, { 21237, 10, -4 }, { 34883, 10, -4 }, { -17184, 10, -4 } }, z { { 9007, 10, -4 }, { -2385, 10, -4 }, { 7963, 10, -4 }, { -2459, 10, -4 }, { 9337, 10, -4 }, { -65, 10, -3 }, { 417, 10, -3 }, { -5584, 10, -4 }, { 4057, 10, -4 }, { 2426, 10, -4 }, { -638, 10, -4 }, { -5697, 10, -4 }, { -877, 10, -4 }, { -1986, 10, -4 }, { 371, 10, -3 }, { -9128, 10, -4 }, { -11267, 10, -4 }, { -9275, 10, -4 }, { 7853, 10, -4 }, { 7299, 10, -4 }, { -8243, 10, -4 }, { -9504, 10, -4 }, { -942, 10, -4 }, { -6893, 10, -4 }, { 8497, 10, -4 }, { -9106, 10, -4 }, { -1944, 10, -3 }, { -7824, 10, -4 }, { -20757, 10, -4 }, { -13006, 10, -4 }, { -7265, 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 "0432B69400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 442521, 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 { 30462, 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 { "10680689 15 18334584542202155578", "10756046 5 18264765463380750922", "12186901 62 18410007728368624173", "12916754 54 18201159956990716768", "14251751 93 18343018874514121038", "15961568 22 17971750223780586588", "17134986 127 17613989699888383317", "17870717 6 18342470226690830774", "19433438 38 18272373057616620782", "19489759 90 18407758132332182090", "1986462 14 18413393129076302956", "200 152 17275387628891813250", "20300324 65 18409451396849140060", "20645477 56 18337395941726121913", "20645477 70 17560807628507771782", "20871999 31 18410849945828348117", "21065201 7 18409720773272152506", "21637258 2 15913034474443031519", "22094290 60 18408605889581922738", "2297311 6 18339370750334971351", "2306618 200 18201447964681191827", "23402539 116 18411416224233529527", "23403322 49 18272371992306475486", "23557571 272 18271813414481945285", "23559900 14 18340759438153442912", "2748010 2 17904178671574188915", "3268164 11 18335132102934399213", "3286 77 16988001733641757347", "4028521 119 18187918487091837173", "4214541 1 18410294679687074038", "559249 180 18263921039099530458", "573450 72 18260819372520963994", "633830 44 16443641103737958716" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32051, 10, -2 }, { 1004, 10, -2 }, { 248, 10, -2 }, { 91, 10, -2 }, { 1702, 10, -2 }, { 81, 10, -2 }, { -3, 10, -2 }, { -27, 10, -1 }, { -338, 10, -2 }, { -307, 10, -2 }, { -22, 10, -2 }, { 1, 10, -2 }, { 24, 10, -2 }, { 42, 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 { 655103, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1849, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 55, 40, 27, 16, 33, 30, 34, 8, 38, 14, 44, 52, 50, 3, 28, 37, 45, 41, 43, 13, 48, 53, 24, 19, 10, 4, 25, 54, 11, 47, 9, 29, 46, 49, 6, 17, 26, 20, 21, 18, 5, 51, 22, 35, 31, 39, 2, 42, 12, 7, 23, 56, 32, 36, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.36", "10 0.34", "11 0.42", "12 -0.15", "13 -0.15", "14 0.28", "15 0.66", "16 0.28", "17 0.06", "18 0.15", "19 0.15", "2 -0.43", "22 0.15", "23 0.15", "3 -0.57", "31 0.4", "4 -0.68", "5 -0.57", "6 0.09", "7 0.08", "8 -0.15", "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 { 7, 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 { "6", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "6 6 7 8 9 12 13 rings" } } }, count { heavy-atom 17, 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 } } }