PC-Compounds ::= { { id { id cid 848023 }, 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 { s, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 10, 10, 11, 12, 12, 12, 14, 14, 14, 15, 15, 15, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 9, 12, 13, 16, 9, 10, 5, 13, 16, 23, 8, 11, 15, 9, 23, 11, 17, 24, 13, 25, 26, 16, 18, 19, 27, 28, 29, 30, 31, 32, 20, 33, 21, 34, 22, 35, 22, 36, 37 }, order { single, single, single, single, single, double, single, double, double, triple, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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, 32, 33, 34, 35, 36, 37 }, conformers { { x { { -26979, 10, -4 }, { 6529, 10, -4 }, { -2311, 10, -3 }, { 6716, 10, -4 }, { 1792, 10, -3 }, { -25025, 10, -4 }, { -20777, 10, -4 }, { -23016, 10, -4 }, { -24105, 10, -4 }, { -20932, 10, -4 }, { -19703, 10, -4 }, { -12137, 10, -4 }, { 366, 10, -4 }, { 26344, 10, -4 }, { -1947, 10, -3 }, { 17346, 10, -4 }, { -19833, 10, -4 }, { 23641, 10, -4 }, { 37758, 10, -4 }, { 32353, 10, -4 }, { 4647, 10, -3 }, { 43766, 10, -4 }, { -24126, 10, -4 }, { -1795, 10, -3 }, { -11897, 10, -4 }, { -13285, 10, -4 }, { -28627, 10, -4 }, { -10976, 10, -4 }, { -17755, 10, -4 }, { -10008, 10, -4 }, { -2104, 10, -3 }, { -27601, 10, -4 }, { 14845, 10, -4 }, { 40065, 10, -4 }, { 30247, 10, -4 }, { 55358, 10, -4 }, { 50548, 10, -4 } }, y { { 2, 10, 0 }, { 10826, 10, -4 }, { -4848, 10, -4 }, { 31671, 10, -4 }, { 25129, 10, -4 }, { 12227, 10, -4 }, { -16284, 10, -4 }, { -2625, 10, -4 }, { 2605, 10, -4 }, { -18084, 10, -4 }, { -24231, 10, -4 }, { 24422, 10, -4 }, { 22945, 10, -4 }, { 1902, 10, -4 }, { -22792, 10, -4 }, { 13068, 10, -4 }, { -26303, 10, -4 }, { -10203, 10, -4 }, { 3219, 10, -4 }, { -2099, 10, -3 }, { -7569, 10, -4 }, { -19673, 10, -4 }, { 5587, 10, -4 }, { -3492, 10, -3 }, { 18436, 10, -4 }, { 34863, 10, -4 }, { -21435, 10, -4 }, { -18602, 10, -4 }, { -3358, 10, -3 }, { -311, 10, -2 }, { -20102, 10, -4 }, { -34013, 10, -4 }, { -11615, 10, -4 }, { 12558, 10, -4 }, { -30418, 10, -4 }, { -6546, 10, -4 }, { -28072, 10, -4 } }, z { { 6829, 10, -4 }, { 9633, 10, -4 }, { 1517, 10, -3 }, { 1515, 10, -4 }, { -3256, 10, -4 }, { -30064, 10, -4 }, { -1023, 10, -3 }, { -8904, 10, -4 }, { 391, 10, -3 }, { 13485, 10, -4 }, { 1129, 10, -4 }, { 16538, 10, -4 }, { 8986, 10, -4 }, { 167, 10, -4 }, { -23627, 10, -4 }, { 1746, 10, -4 }, { 25893, 10, -4 }, { 6549, 10, -4 }, { -7741, 10, -4 }, { 5025, 10, -4 }, { -9268, 10, -4 }, { -2883, 10, -4 }, { -20601, 10, -4 }, { 408, 10, -4 }, { 25705, 10, -4 }, { 19632, 10, -4 }, { -29478, 10, -4 }, { -29125, 10, -4 }, { -2277, 10, -3 }, { 26416, 10, -4 }, { 34836, 10, -4 }, { 26057, 10, -4 }, { 12779, 10, -4 }, { -12808, 10, -4 }, { 9989, 10, -4 }, { -15425, 10, -4 }, { -4071, 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 "000CF09700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 451141, 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 { 25373, 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 { "10764073 3 18192740907085494867", "107951 10 18046082462097964347", "11582403 64 13179962834532499579", "11725454 13 13036140185374740395", "12156800 1 16604147797437378715", "12553582 1 18340485556826312168", "12788726 201 17985838021036977936", "128993 33 11458974313459699814", "15840311 113 10882498186381983239", "16752209 62 18052239714128368656", "18927931 339 18271535204524534790", "18981168 100 11819540481529262320", "19777482 4 17345739915181943613", "20291156 8 18342746238474097002", "20465049 17 18049693301729620349", "21315764 21 16808112629123574542", "21634736 98 18339372928579553588", "21731516 1 17986960854062312009", "23598288 3 17986137225401166585", "23728640 28 17917433060317956889", "238 59 17545854471389644126", "3027735 51 17415546624012629375", "3493558 16 13010504663868158335", "6287921 2 17390251538482112636", "6438718 38 17915190017926764288", "70251023 43 18197488743574773599" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45139, 10, -2 }, { 7, 10, 0 }, { 363, 10, -2 }, { 224, 10, -2 }, { 893, 10, -2 }, { 76, 10, -2 }, { -82, 10, -2 }, { -294, 10, -2 }, { -154, 10, -2 }, { -104, 10, -2 }, { 98, 10, -2 }, { -273, 10, -2 }, { -85, 10, -2 }, { 9, 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 { 965146, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2533, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 20, 73, 15, 88, 10, 86, 24, 62, 7, 23, 91, 94, 45, 66, 97, 68, 65, 32, 11, 82, 58, 93, 44, 17, 83, 61, 96, 19, 72, 69, 16, 36, 89, 9, 85, 14, 90, 18, 26, 54, 22, 37, 3, 87, 71, 8, 12, 50, 59, 77, 80, 42, 92, 74, 4, 13, 21, 2, 70, 34, 56, 43, 75, 78, 28, 5, 30, 55, 84, 39, 53, 76, 60, 81, 31, 33, 79, 6, 27, 35, 67, 41, 51, 95, 52, 46, 64, 57, 25, 38, 48, 47, 63, 40, 49, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.33", "10 0.17", "11 -0.15", "12 0.41", "13 0.3", "14 0.05", "15 0.14", "16 0.43", "17 0.14", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.48", "24 0.15", "3 -0.62", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.34", "5 -0.34", "6 -0.56", "7 -0.14", "8 0.07", "9 0.41" } }, { 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 { 4, 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 { "5", "1 3 acceptor", "1 6 acceptor", "5 2 4 5 13 16 rings", "6 14 18 19 20 21 22 rings", "6 3 7 8 9 10 11 rings" } } }, count { heavy-atom 23, 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 1 } } }