PC-Compounds ::= { { id { id cid 8256874 }, 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, 49, 50, 51 }, element { o, o, o, o, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 11, 11, 12, 12, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 20, 30, 21, 31, 13, 14, 9, 13, 33, 8, 10, 8, 11, 14, 13, 10, 18, 19, 12, 32, 16, 17, 15, 25, 26, 21, 34, 20, 35, 22, 36, 24, 37, 23, 23, 24, 39, 38, 40, 27, 41, 28, 42, 29, 43, 29, 44, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, double, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop 8, lbottom 14, right 11, rtop 12, rbottom 32, parity same, type planar } }, 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, 49, 50, 51 }, conformers { { x { { -43021, 10, -4 }, { -42071, 10, -4 }, { 6165, 10, -4 }, { 21248, 10, -4 }, { 5634, 10, -4 }, { 682, 10, -3 }, { 7359, 10, -4 }, { 6785, 10, -4 }, { 5666, 10, -4 }, { 626, 10, -3 }, { -4523, 10, -4 }, { -17746, 10, -4 }, { 6169, 10, -4 }, { 20563, 10, -4 }, { 32939, 10, -4 }, { -23637, 10, -4 }, { -24116, 10, -4 }, { 5107, 10, -4 }, { 6289, 10, -4 }, { -36663, 10, -4 }, { -36183, 10, -4 }, { 5143, 10, -4 }, { -42697, 10, -4 }, { 5733, 10, -4 }, { 38247, 10, -4 }, { 38835, 10, -4 }, { 49903, 10, -4 }, { 50491, 10, -4 }, { 56025, 10, -4 }, { -55823, 10, -4 }, { -54901, 10, -4 }, { -4899, 10, -4 }, { 52, 10, -2 }, { -18615, 10, -4 }, { -19498, 10, -4 }, { 4644, 10, -4 }, { 6745, 10, -4 }, { -52407, 10, -4 }, { 471, 10, -3 }, { 576, 10, -3 }, { 33527, 10, -4 }, { 34583, 10, -4 }, { 54208, 10, -4 }, { 55257, 10, -4 }, { 65099, 10, -4 }, { -63131, 10, -4 }, { -59391, 10, -4 }, { -55172, 10, -4 }, { -5444, 10, -3 }, { -5806, 10, -3 }, { -62399, 10, -4 } }, y { { -1077, 10, -3 }, { 1678, 10, -4 }, { -8752, 10, -4 }, { -34855, 10, -4 }, { 13827, 10, -4 }, { 6906, 10, -4 }, { -16639, 10, -4 }, { -2457, 10, -4 }, { 23928, 10, -4 }, { 20325, 10, -4 }, { -22568, 10, -4 }, { -16301, 10, -4 }, { 482, 10, -4 }, { -23148, 10, -4 }, { -15236, 10, -4 }, { -10246, 10, -4 }, { -16543, 10, -4 }, { 37329, 10, -4 }, { 30426, 10, -4 }, { -10597, 10, -4 }, { -4299, 10, -4 }, { 473, 10, -2 }, { -4474, 10, -4 }, { 43855, 10, -4 }, { -8386, 10, -4 }, { -14931, 10, -4 }, { -939, 10, -4 }, { -7483, 10, -4 }, { -488, 10, -4 }, { -4505, 10, -4 }, { 7561, 10, -4 }, { -32962, 10, -4 }, { 16464, 10, -4 }, { -1007, 10, -3 }, { -21332, 10, -4 }, { 4009, 10, -3 }, { 27892, 10, -4 }, { 131, 10, -4 }, { 57751, 10, -4 }, { 5163, 10, -3 }, { -8694, 10, -4 }, { -20362, 10, -4 }, { 4513, 10, -4 }, { -713, 10, -3 }, { 5314, 10, -4 }, { -9537, 10, -4 }, { -5595, 10, -4 }, { 6247, 10, -4 }, { 1584, 10, -3 }, { 11839, 10, -4 }, { 55, 10, -4 } }, z { { -21927, 10, -4 }, { 24145, 10, -4 }, { -23673, 10, -4 }, { 896, 10, -3 }, { -19002, 10, -4 }, { 817, 10, -3 }, { 3196, 10, -4 }, { -81, 10, -3 }, { -9337, 10, -4 }, { 4135, 10, -4 }, { 5195, 10, -4 }, { 3775, 10, -4 }, { -15657, 10, -4 }, { 5357, 10, -4 }, { 3441, 10, -4 }, { 14775, 10, -4 }, { -8544, 10, -4 }, { -13216, 10, -4 }, { 13808, 10, -4 }, { -9893, 10, -4 }, { 13427, 10, -4 }, { -3478, 10, -4 }, { 1093, 10, -4 }, { 1002, 10, -3 }, { 14201, 10, -4 }, { -9049, 10, -4 }, { 12399, 10, -4 }, { -10849, 10, -4 }, { -124, 10, -4 }, { -22597, 10, -4 }, { 22061, 10, -4 }, { 8387, 10, -4 }, { -28802, 10, -4 }, { 24418, 10, -4 }, { -17144, 10, -4 }, { -23715, 10, -4 }, { 24372, 10, -4 }, { 49, 10, -4 }, { -6401, 10, -4 }, { 17606, 10, -4 }, { 23978, 10, -4 }, { -17438, 10, -4 }, { 20747, 10, -4 }, { -20602, 10, -4 }, { -1528, 10, -4 }, { -16173, 10, -4 }, { -32892, 10, -4 }, { -20604, 10, -4 }, { 14904, 10, -4 }, { 31634, 10, -4 }, { 19331, 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 "007DFD6A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1222682, 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 { 5078, 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 { "10006869 2 18122062005226939690", "10165383 225 17320463319822733413", "10764073 3 16413249425050749428", "10930396 42 18049404254952043584", "11582403 64 15405542976725045344", "12166972 35 18200863080925933831", "12553582 1 18335425651222570594", "12788726 201 18262233327357503402", "13004483 165 18192151499210455034", "13134695 92 18335975402915649103", "133893 2 18196376038017739561", "13911987 19 18259708917253636462", "14251757 17 15285650914382017568", "14955137 171 18264512691755038274", "15238133 3 18046094630025170185", "1601671 61 18335146392670777682", "17138139 8 17040024834622131053", "17980427 23 17918276480363054049", "20197701 30 9799406668658061480", "20600515 1 18268168572538946910", "2132832 1 17917141801938697233", "21814621 53 15791720911143406496", "24771293 8 18201713011962273080", "3493558 16 17560235972122716730", "350125 39 17900553568315342555", "35225 105 17694222162451395408", "469060 322 18334860477093431312", "508180 173 18191284036946419349", "5171179 24 18270941523278809464", "5265222 85 16815468749173181756", "5895379 119 17273444749423407201", "6823239 73 16081367509847997253", "70251023 43 18050275973382300818", "9981440 41 17261021646270922585" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60453, 10, -2 }, { 1015, 10, -2 }, { 449, 10, -2 }, { 216, 10, -2 }, { 337, 10, -2 }, { 695, 10, -2 }, { 35, 10, -2 }, { -511, 10, -2 }, { -69, 10, -2 }, { -218, 10, -2 }, { -28, 10, -2 }, { 241, 10, -2 }, { 17, 10, -2 }, { -92, 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 { 1334901, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3225, 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, 25, 13, 27, 24, 5, 11, 21, 16, 17, 9, 28, 10, 18, 20, 7, 26, 29, 19, 22, 8, 12, 23, 6, 2, 3, 15, 14, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.36", "10 0.18", "11 -0.18", "12 0.03", "13 0.63", "14 0.47", "15 0.09", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.28", "31 0.28", "32 0.15", "33 0.37", "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 0.15", "5 -0.55", "6 -0.63", "7 0.03", "8 0.44", "9 0.12" } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "6 12 16 17 20 21 23 rings", "6 15 25 26 27 28 29 rings", "6 5 6 8 9 10 13 rings", "6 9 10 18 19 22 24 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }