PC-Compounds ::= { { id { id cid 49820888 }, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, element { o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, 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, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 13, 13, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 30, 30, 31, 31 }, aid2 { 14, 20, 29, 11, 12, 33, 11, 21, 16, 17, 14, 21, 26, 29, 45, 9, 10, 12, 11, 14, 13, 16, 32, 15, 34, 17, 18, 35, 19, 22, 36, 23, 37, 24, 25, 38, 23, 39, 40, 27, 41, 28, 42, 27, 28, 43, 44, 30, 31, 46, 47, 48 }, order { single, single, double, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, 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, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { -17, 10, -4 }, { 60855, 10, -4 }, { -32165, 10, -4 }, { -921, 10, -3 }, { -45063, 10, -4 }, { 657, 10, -3 }, { 54122, 10, -4 }, { -29436, 10, -4 }, { -16644, 10, -4 }, { -33106, 10, -4 }, { -18681, 10, -4 }, { -38804, 10, -4 }, { -28604, 10, -4 }, { -3423, 10, -4 }, { -32323, 10, -4 }, { -41242, 10, -4 }, { -40681, 10, -4 }, { -27934, 10, -4 }, { -44373, 10, -4 }, { 13406, 10, -4 }, { 3103, 10, -4 }, { -31779, 10, -4 }, { -40012, 10, -4 }, { 19464, 10, -4 }, { 20919, 10, -4 }, { 4055, 10, -3 }, { 33036, 10, -4 }, { 34491, 10, -4 }, { 63194, 10, -4 }, { 76866, 10, -4 }, { 86922, 10, -4 }, { -49601, 10, -4 }, { -36539, 10, -4 }, { -22197, 10, -4 }, { -4512, 10, -3 }, { -21485, 10, -4 }, { -50815, 10, -4 }, { 11343, 10, -4 }, { -28366, 10, -4 }, { -43064, 10, -4 }, { 13666, 10, -4 }, { 16244, 10, -4 }, { 37624, 10, -4 }, { 39627, 10, -4 }, { 57713, 10, -4 }, { 78574, 10, -4 }, { 85666, 10, -4 }, { 96827, 10, -4 } }, y { { 5446, 10, -4 }, { -11117, 10, -4 }, { 38362, 10, -4 }, { 45745, 10, -4 }, { -13665, 10, -4 }, { 27618, 10, -4 }, { -6279, 10, -4 }, { 16581, 10, -4 }, { 22705, 10, -4 }, { 2872, 10, -4 }, { 36253, 10, -4 }, { 26462, 10, -4 }, { -7086, 10, -4 }, { 18536, 10, -4 }, { -20427, 10, -4 }, { -916, 10, -4 }, { -23308, 10, -4 }, { -30742, 10, -4 }, { -36562, 10, -4 }, { 2541, 10, -4 }, { 40483, 10, -4 }, { -43909, 10, -4 }, { -46819, 10, -4 }, { 3015, 10, -4 }, { -874, 10, -4 }, { -334, 10, -3 }, { 74, 10, -4 }, { -3815, 10, -4 }, { -9876, 10, -4 }, { -12215, 10, -4 }, { -15742, 10, -4 }, { 26168, 10, -4 }, { 47309, 10, -4 }, { -4561, 10, -4 }, { 6299, 10, -4 }, { -28573, 10, -4 }, { -39105, 10, -4 }, { 47508, 10, -4 }, { -51852, 10, -4 }, { -57065, 10, -4 }, { 5655, 10, -4 }, { -1272, 10, -4 }, { 482, 10, -4 }, { -6373, 10, -4 }, { -569, 10, -3 }, { -11022, 10, -4 }, { -17047, 10, -4 }, { -17418, 10, -4 } }, z { { -2509, 10, -4 }, { 14293, 10, -4 }, { 4777, 10, -4 }, { 4596, 10, -4 }, { -138, 10, -2 }, { 708, 10, -4 }, { -7735, 10, -4 }, { 1082, 10, -4 }, { 1306, 10, -4 }, { -903, 10, -4 }, { 3626, 10, -4 }, { 3247, 10, -4 }, { 7646, 10, -4 }, { -165, 10, -4 }, { 5505, 10, -4 }, { -11387, 10, -4 }, { -5488, 10, -4 }, { 13977, 10, -4 }, { -7608, 10, -4 }, { -3802, 10, -4 }, { 3002, 10, -4 }, { 1162, 10, -3 }, { 814, 10, -4 }, { -16358, 10, -4 }, { 7443, 10, -4 }, { -6421, 10, -4 }, { -17667, 10, -4 }, { 6134, 10, -4 }, { 2328, 10, -4 }, { -3163, 10, -4 }, { 4905, 10, -4 }, { 3868, 10, -4 }, { 6495, 10, -4 }, { 16082, 10, -4 }, { -18524, 10, -4 }, { 22465, 10, -4 }, { -16006, 10, -4 }, { 3645, 10, -4 }, { 18187, 10, -4 }, { -1099, 10, -4 }, { -2516, 10, -3 }, { 17246, 10, -4 }, { -27514, 10, -4 }, { 15294, 10, -4 }, { -17243, 10, -4 }, { -13806, 10, -4 }, { 15595, 10, -4 }, { 803, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F834D800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 949838, 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 { 61045, 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 { "10290309 65 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"21133410 58 17693366060176411447", "21458453 9 18059846312411971392", "22440779 20 16265795084591161316", "22956985 138 18122624126579285328", "23559900 14 18194109949132541211", "23569914 152 17911487069905196991", "25025965 108 17916283001590704606", "255183 313 18197236758207215929", "3178227 256 18266758904956046761", "3383291 50 18339932524374416233", "3504750 166 18044366138060206786", "395649 100 18408041798059166414", "397830 11 18201146733809643210", "4073 2 18268997497396610542", "4144715 1 18199756839448635680", "4280585 95 18410288125108460140", "4394409 98 18188483554754663197", "4403749 210 18201707441542254830", "4616759 239 17916576528381414328", "49967989 163 18263098698986433678", "5372103 7 13397249465450452739", "613672 6 18196634397528234715", "6669772 16 16973941385068382381", "6673363 416 18270134521738833364", "6691757 9 18340491050079259265" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60132, 10, -2 }, { 1578, 10, -2 }, { 617, 10, -2 }, { 122, 10, -2 }, { 4131, 10, -2 }, { 13, 10, -1 }, { -23, 10, -2 }, { -163, 10, -1 }, { 27, 10, -2 }, { -1094, 10, -2 }, { 177, 10, -2 }, { 17, 10, -2 }, { -55, 10, -2 }, { -6, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 135577, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3119, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 28, 19, 52, 38, 14, 40, 45, 2, 31, 23, 46, 43, 30, 27, 32, 50, 39, 29, 51, 12, 35, 56, 9, 8, 24, 36, 44, 20, 55, 4, 10, 7, 53, 42, 21, 17, 48, 25, 26, 11, 57, 37, 15, 22, 5, 34, 18, 54, 16, 47, 6, 33, 3, 49, 13, 41 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.17", "10 0.05", "11 0.11", "12 -0.3", "13 -0.15", "14 0.39", "16 0.16", "17 0.31", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.08", "21 0.47", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.12", "27 -0.15", "28 -0.15", "29 0.62", "3 0.03", "30 -0.14", "31 -0.3", "32 0.15", "33 0.27", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "5 -0.62", "6 -0.62", "7 -0.55", "8 -0.05" } }, { 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 { "12", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 31 hydrophobe", "1 5 acceptor", "1 7 donor", "3 4 6 21 cation", "5 3 8 9 11 12 rings", "6 15 17 18 19 22 23 rings", "6 20 24 25 26 27 28 rings", "6 4 6 9 11 14 21 rings", "6 5 10 13 15 16 17 rings" } } }, count { heavy-atom 31, 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 6 } } }