PC-Compounds ::= { { id { id cid 53299654 }, 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 }, element { o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 25, 25, 25, 26, 26, 26 }, aid2 { 24, 3, 8, 11, 7, 31, 12, 13, 14, 24, 7, 11, 9, 10, 19, 21, 20, 22, 12, 24, 14, 17, 18, 16, 17, 25, 18, 26, 27, 28, 23, 29, 23, 30, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, order { double, single, single, single, single, single, single, double, double, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 2, lbottom 6, right 12, rtop 4, rbottom 24, 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 }, conformers { { x { { 4716, 10, -4 }, { -23711, 10, -4 }, { -34483, 10, -4 }, { 4774, 10, -4 }, { 22565, 10, -4 }, { -17892, 10, -4 }, { -30612, 10, -4 }, { -25632, 10, -4 }, { -24298, 10, -4 }, { -28873, 10, -4 }, { -1316, 10, -3 }, { 25, 10, -4 }, { 17564, 10, -4 }, { 26963, 10, -4 }, { 36708, 10, -4 }, { 45922, 10, -4 }, { 234, 10, -2 }, { 41448, 10, -4 }, { -26205, 10, -4 }, { -3078, 10, -3 }, { -20834, 10, -4 }, { -30369, 10, -4 }, { -29445, 10, -4 }, { 9125, 10, -4 }, { 4235, 10, -3 }, { 60736, 10, -4 }, { 16492, 10, -4 }, { 48202, 10, -4 }, { -25194, 10, -4 }, { -33313, 10, -4 }, { -44003, 10, -4 }, { -10662, 10, -4 }, { -27868, 10, -4 }, { -21302, 10, -4 }, { -38853, 10, -4 }, { -21249, 10, -4 }, { -32192, 10, -4 }, { -30927, 10, -4 }, { 48194, 10, -4 }, { 34472, 10, -4 }, { 48746, 10, -4 }, { 63418, 10, -4 }, { 66555, 10, -4 }, { 63967, 10, -4 } }, y { { 367, 10, -2 }, { 7129, 10, -4 }, { 15488, 10, -4 }, { 587, 10, -4 }, { 22536, 10, -4 }, { 28851, 10, -4 }, { 28605, 10, -4 }, { -6762, 10, -4 }, { -14904, 10, -4 }, { -12392, 10, -4 }, { 15772, 10, -4 }, { 13389, 10, -4 }, { -1169, 10, -4 }, { 104, 10, -2 }, { -16524, 10, -4 }, { -5163, 10, -4 }, { -14754, 10, -4 }, { 75, 10, -2 }, { -2868, 10, -3 }, { -26166, 10, -4 }, { -9162, 10, -4 }, { -3926, 10, -4 }, { -3431, 10, -3 }, { 25244, 10, -4 }, { -30478, 10, -4 }, { -7809, 10, -4 }, { -23112, 10, -4 }, { 15982, 10, -4 }, { -35174, 10, -4 }, { -30722, 10, -4 }, { 12498, 10, -4 }, { -5128, 10, -4 }, { -1241, 10, -4 }, { -16731, 10, -4 }, { 291, 10, -3 }, { 183, 10, -3 }, { -10002, 10, -4 }, { -45035, 10, -4 }, { -32399, 10, -4 }, { -38088, 10, -4 }, { -32025, 10, -4 }, { -13631, 10, -4 }, { 1471, 10, -4 }, { -13255, 10, -4 } }, z { { -465, 10, -4 }, { 17, 10, -2 }, { 2763, 10, -4 }, { 324, 10, -4 }, { -702, 10, -4 }, { 445, 10, -4 }, { 1386, 10, -4 }, { 593, 10, -4 }, { 11839, 10, -4 }, { -1175, 10, -3 }, { 576, 10, -4 }, { 203, 10, -4 }, { -39, 10, -4 }, { -577, 10, -4 }, { -31, 10, -3 }, { -833, 10, -4 }, { 65, 10, -4 }, { -963, 10, -4 }, { 10742, 10, -4 }, { -12847, 10, -4 }, { 25193, 10, -4 }, { -23971, 10, -4 }, { -1601, 10, -4 }, { -346, 10, -4 }, { -192, 10, -4 }, { -1234, 10, -4 }, { 455, 10, -4 }, { -1351, 10, -4 }, { 19398, 10, -4 }, { -22383, 10, -4 }, { 1127, 10, -4 }, { 25133, 10, -4 }, { 27963, 10, -4 }, { 33101, 10, -4 }, { -22918, 10, -4 }, { -25855, 10, -4 }, { -32905, 10, -4 }, { -2456, 10, -4 }, { -9251, 10, -4 }, { 211, 10, -4 }, { 856, 10, -3 }, { -10112, 10, -4 }, { -1609, 10, -4 }, { 7699, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032D49C600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1122099, 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 { 4069, 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 { "10616163 171 18412546496501696262", "10764073 3 17899164671097709913", "11552529 35 18060422421528061106", "11578080 2 17417234572183300257", "11640471 11 12759635121549287335", "12539773 59 17631744871146337731", "12553582 1 18409159996160836474", "12788726 201 18265320725321301833", "13140716 1 18412548686961358600", "13911987 19 17181656706793234285", "14790565 3 17834964070386905192", "15927050 60 16251381290278467668", "18927931 339 18410020914298433846", "19141452 34 18341051800661356016", "19930381 70 17761492891073978651", "21133410 171 17474610365776015422", "21133410 221 14154335487498171859", "221490 88 18337112388296313944", "23559900 14 18267009725458272936", "23728640 28 18340770321716589451", "4616759 239 17916009189224643690", "46194498 28 17173474055586313223", "5104073 3 18413668011716188400", "5309563 4 18050292766820037403", "70251023 43 18266171923768638115", "9709674 26 18339645542827762038" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49931, 10, -2 }, { 93, 10, -1 }, { 418, 10, -2 }, { 133, 10, -2 }, { 1131, 10, -2 }, { 86, 10, -2 }, { 7, 10, -2 }, { -549, 10, -2 }, { -104, 10, -2 }, { -183, 10, -2 }, { 9, 10, -2 }, { -196, 10, -2 }, { -69, 10, -2 }, { -12, 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 { 110542, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2682, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.04.04" }, value ivec { 1 } } } } }, 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 -0.57", "10 -0.14", "11 0.27", "12 0.19", "13 0.44", "14 0.44", "15 -0.14", "16 -0.14", "17 -0.14", "18 -0.14", "19 -0.15", "2 -0.22", "20 -0.15", "21 0.14", "22 0.14", "23 -0.15", "24 0.77", "25 0.14", "26 0.14", "27 0.15", "28 0.15", "29 0.15", "3 -0.29", "30 0.15", "31 0.37", "38 0.15", "4 -0.62", "5 -0.66", "6 -0.17", "7 -0.06", "8 0.1", "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 { 14, 10, -1 } }, { 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 { "8", "1 1 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "5 2 3 6 7 11 rings", "6 13 14 15 16 17 18 rings", "6 4 5 12 13 14 24 rings", "6 8 9 10 19 20 23 rings" } } }, count { heavy-atom 26, 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 21 } } }