PC-Compounds ::= { { id { id cid 70639235 }, 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 }, element { f, f, f, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 16, 17, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 14, 14, 14, 8, 18, 18, 24, 37, 24, 9, 11, 25, 10, 12, 13, 14, 26, 27, 28, 15, 29, 16, 30, 16, 31, 32, 18, 19, 20, 21, 24, 22, 33, 23, 34, 23, 35, 36 }, order { single, single, single, single, single, double, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 11, below 25, parity clockwise, 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, 30, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { -38567, 10, -4 }, { -30659, 10, -4 }, { -17086, 10, -4 }, { 4298, 10, -4 }, { 11732, 10, -4 }, { 13883, 10, -4 }, { 999, 10, -3 }, { -8776, 10, -4 }, { -1908, 10, -3 }, { -28494, 10, -4 }, { -959, 10, -3 }, { -19092, 10, -4 }, { -37922, 10, -4 }, { -28677, 10, -4 }, { -2852, 10, -3 }, { -37936, 10, -4 }, { 26612, 10, -4 }, { 13788, 10, -4 }, { 27962, 10, -4 }, { 37668, 10, -4 }, { 40366, 10, -4 }, { 50074, 10, -4 }, { 51423, 10, -4 }, { 16603, 10, -4 }, { -10354, 10, -4 }, { -259, 10, -3 }, { -19661, 10, -4 }, { -6751, 10, -4 }, { -11779, 10, -4 }, { -45349, 10, -4 }, { -28514, 10, -4 }, { -45271, 10, -4 }, { 36753, 10, -4 }, { 41588, 10, -4 }, { 58683, 10, -4 }, { 61084, 10, -4 }, { 6208, 10, -4 } }, y { { -9135, 10, -4 }, { -22471, 10, -4 }, { -11663, 10, -4 }, { -3774, 10, -4 }, { -23845, 10, -4 }, { 24459, 10, -4 }, { 5734, 10, -4 }, { -9299, 10, -4 }, { 161, 10, -3 }, { 106, 10, -3 }, { -15877, 10, -4 }, { 12347, 10, -4 }, { 11247, 10, -4 }, { -10335, 10, -4 }, { 22535, 10, -4 }, { 21986, 10, -4 }, { -5301, 10, -4 }, { -12075, 10, -4 }, { 6082, 10, -4 }, { -1041, 10, -3 }, { 12356, 10, -4 }, { -4136, 10, -4 }, { 7246, 10, -4 }, { 1166, 10, -3 }, { -17248, 10, -4 }, { -24282, 10, -4 }, { -19656, 10, -4 }, { -8986, 10, -4 }, { 13036, 10, -4 }, { 11036, 10, -4 }, { 30911, 10, -4 }, { 29924, 10, -4 }, { -19265, 10, -4 }, { 21213, 10, -4 }, { -8113, 10, -4 }, { 12126, 10, -4 }, { 28125, 10, -4 } }, z { { 20299, 10, -4 }, { 5054, 10, -4 }, { 18066, 10, -4 }, { -8767, 10, -4 }, { -295, 10, -4 }, { 9383, 10, -4 }, { 21665, 10, -4 }, { -10637, 10, -4 }, { -8948, 10, -4 }, { 1328, 10, -4 }, { -24368, 10, -4 }, { -17851, 10, -4 }, { 2702, 10, -4 }, { 10981, 10, -4 }, { -16477, 10, -4 }, { -62, 10, -2 }, { -2074, 10, -4 }, { -348, 10, -3 }, { 5874, 10, -4 }, { -8873, 10, -4 }, { 7023, 10, -4 }, { -7724, 10, -4 }, { 224, 10, -4 }, { 13098, 10, -4 }, { -334, 10, -3 }, { -25003, 10, -4 }, { -26419, 10, -4 }, { -32397, 10, -4 }, { -25856, 10, -4 }, { 10628, 10, -4 }, { -23391, 10, -4 }, { -5128, 10, -4 }, { -15113, 10, -4 }, { 13206, 10, -4 }, { -13019, 10, -4 }, { 1124, 10, -4 }, { 14272, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435DE8300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 68068, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30505, 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 18334006203312425295", "104564 63 17487622918417648720", "11552529 35 17531528805663833170", "12236239 1 15985104089688036985", "12553582 1 17132119043964317720", "12633257 1 17312823757828963589", "12670545 47 18335133202825795893", "13583140 156 18410855443117546094", "14251751 93 18341606061943111578", "14341114 328 16660370264157282244", "15238133 3 18120640349883134240", "17349148 13 15841547474904224902", "18186145 218 18060136566127690094", "18219364 16 18131349713122287655", "18981168 100 17345169272615235979", "19862831 5 16773783788639058004", "21033648 29 18272078392542305360", "23493267 7 18114737131903870112", "23559900 14 17751650848676495230", "27216 239 18410569583211081629", "350125 39 17773871085378308999", "602551 16 17603309275806164618", "6287921 2 18046632484058082028", "7226269 152 18059280021084646856" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44861, 10, -2 }, { 906, 10, -2 }, { 229, 10, -2 }, { 19, 10, -1 }, { 588, 10, -2 }, { 1, 10, -1 }, { 13, 10, -2 }, { 236, 10, -2 }, { -1, 10, -1 }, { -9, 10, -1 }, { -21, 10, -2 }, { -164, 10, -2 }, { -19, 10, -2 }, { 188, 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 { 970879, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2466, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 34, 29, 38, 14, 46, 11, 36, 45, 61, 42, 53, 17, 32, 8, 48, 35, 5, 23, 18, 15, 62, 44, 57, 2, 13, 49, 26, 55, 3, 51, 6, 25, 33, 20, 27, 19, 28, 4, 47, 12, 16, 9, 24, 31, 41, 43, 50, 37, 7, 52, 59, 54, 10, 30, 22, 56, 40, 39, 21, 60, 58 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.34", "10 -0.14", "12 -0.15", "13 -0.15", "14 1.16", "15 -0.15", "16 -0.15", "17 0.09", "18 0.63", "19 0.09", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.63", "29 0.15", "3 -0.34", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.5", "4 -0.43", "5 -0.57", "6 -0.65", "7 -0.57", "8 0.42", "9 -0.14" } }, { 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 { "6", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 6 7 24 anion", "6 17 19 20 21 22 23 rings", "6 9 10 12 13 15 16 rings" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }