PC-Compounds ::= { { id { id cid 70376763 }, 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 { s, s, o, o, o, o, o, o, o, n, n, n, n, n, 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, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 23, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 3, 4, 15, 16, 5, 6, 10, 17, 24, 26, 29, 27, 30, 23, 24, 17, 22, 24, 25, 44, 25, 26, 25, 27, 18, 31, 32, 17, 19, 20, 33, 34, 21, 35, 36, 37, 38, 22, 39, 40, 41, 42, 43, 28, 28, 45, 46, 47, 48, 49, 50, 51 }, order { double, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { -48276, 10, -4 }, { -17413, 10, -4 }, { -44941, 10, -4 }, { -61115, 10, -4 }, { -244, 10, -2 }, { -18646, 10, -4 }, { 74, 10, -2 }, { 68549, 10, -4 }, { 45471, 10, -4 }, { -612, 10, -4 }, { -12829, 10, -4 }, { 22614, 10, -4 }, { 45732, 10, -4 }, { 34004, 10, -4 }, { -4714, 10, -3 }, { -35721, 10, -4 }, { -22817, 10, -4 }, { -57541, 10, -4 }, { -3856, 10, -3 }, { -56462, 10, -4 }, { -28549, 10, -4 }, { -15963, 10, -4 }, { 1876, 10, -4 }, { 9942, 10, -4 }, { 34728, 10, -4 }, { 5708, 10, -3 }, { 45712, 10, -4 }, { 57677, 10, -4 }, { 67339, 10, -4 }, { 32862, 10, -4 }, { -37072, 10, -4 }, { -48681, 10, -4 }, { -56309, 10, -4 }, { -67616, 10, -4 }, { -48461, 10, -4 }, { -58001, 10, -4 }, { -46619, 10, -4 }, { -64036, 10, -4 }, { -30526, 10, -4 }, { -7805, 10, -4 }, { 6682, 10, -4 }, { 8301, 10, -4 }, { -7311, 10, -4 }, { 23715, 10, -4 }, { 66933, 10, -4 }, { 60675, 10, -4 }, { 63895, 10, -4 }, { 77258, 10, -4 }, { 28956, 10, -4 }, { 25697, 10, -4 }, { 34321, 10, -4 } }, y { { 124, 10, -3 }, { 5137, 10, -4 }, { 2387, 10, -4 }, { 6164, 10, -4 }, { 13037, 10, -4 }, { -9313, 10, -4 }, { -10373, 10, -4 }, { 10148, 10, -4 }, { -30342, 10, -4 }, { 10048, 10, -4 }, { 16296, 10, -4 }, { 692, 10, -3 }, { 868, 10, -3 }, { -11911, 10, -4 }, { -16013, 10, -4 }, { 8844, 10, -4 }, { 10451, 10, -4 }, { -24214, 10, -4 }, { 13536, 10, -4 }, { -38982, 10, -4 }, { 19606, 10, -4 }, { 20732, 10, -4 }, { 24224, 10, -4 }, { 1189, 10, -4 }, { 926, 10, -4 }, { 2663, 10, -4 }, { -17297, 10, -4 }, { -10424, 10, -4 }, { 23572, 10, -4 }, { -36931, 10, -4 }, { -19517, 10, -4 }, { -16821, 10, -4 }, { -2294, 10, -3 }, { -20667, 10, -4 }, { 12511, 10, -4 }, { -40659, 10, -4 }, { -42928, 10, -4 }, { -44698, 10, -4 }, { 23322, 10, -4 }, { 25382, 10, -4 }, { 29668, 10, -4 }, { 24374, 10, -4 }, { 29614, 10, -4 }, { 16562, 10, -4 }, { -15002, 10, -4 }, { 29342, 10, -4 }, { 23892, 10, -4 }, { 28171, 10, -4 }, { -37461, 10, -4 }, { -32006, 10, -4 }, { -47162, 10, -4 } }, z { { 1526, 10, -4 }, { 12882, 10, -4 }, { 15664, 10, -4 }, { -3278, 10, -4 }, { 22852, 10, -4 }, { 12974, 10, -4 }, { 4391, 10, -4 }, { -701, 10, -4 }, { -9366, 10, -4 }, { 12517, 10, -4 }, { -10105, 10, -4 }, { 7059, 10, -4 }, { 3185, 10, -4 }, { -1199, 10, -4 }, { -2662, 10, -4 }, { -7896, 10, -4 }, { -3115, 10, -4 }, { 4789, 10, -4 }, { -20673, 10, -4 }, { 1381, 10, -4 }, { -28173, 10, -4 }, { -22486, 10, -4 }, { 16617, 10, -4 }, { 7636, 10, -4 }, { 2806, 10, -4 }, { -946, 10, -4 }, { -5193, 10, -4 }, { -5284, 10, -4 }, { 3861, 10, -4 }, { -9061, 10, -4 }, { -325, 10, -4 }, { -13475, 10, -4 }, { 15607, 10, -4 }, { 2326, 10, -4 }, { -25018, 10, -4 }, { -9327, 10, -4 }, { 4101, 10, -4 }, { 6837, 10, -4 }, { -38162, 10, -4 }, { -27921, 10, -4 }, { 8432, 10, -4 }, { 25468, 10, -4 }, { 19026, 10, -4 }, { 10018, 10, -4 }, { -854, 10, -3 }, { -2638, 10, -4 }, { 14252, 10, -4 }, { 3454, 10, -4 }, { 1157, 10, -4 }, { -1572, 10, -3 }, { -1265, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0431DD3B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 692898, 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 { 55897, 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 { "10670039 82 15792586128062972742", "10928967 22 16844430666709901038", "117089 54 17685782715816310451", "12633257 1 14117508857421574201", "13782708 43 18187364277740313186", "13911987 19 18341060726431909944", "14840074 17 16487254361333851773", "14910302 57 18334572395881960439", "15461852 350 18040434408964324470", "15537594 2 16773791485589704740", "19377110 9 17274527738612467954", "19958102 18 18261107448351432815", "20645477 70 18340770317822639594", "21033650 10 16590009109445273452", "21344244 246 17099188842500582181", "22393880 68 17824260402178745386", "235170 7 18188207585762034004", "23559900 14 18272364321500212345", "2838139 119 15357690890379591349", "351380 3 16845285021525254020", "4017518 198 16744538175527550349", "4280585 95 17677891408845230787", "46194498 28 18260546775125921380", "497634 4 18341899554386243433", "531348 171 17823127922207886891", "7226269 152 10663833978879317883", "9981440 41 16009030527702740121" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55909, 10, -2 }, { 1694, 10, -2 }, { 353, 10, -2 }, { 188, 10, -2 }, { 1407, 10, -2 }, { 36, 10, -1 }, { 54, 10, -2 }, { 554, 10, -2 }, { 139, 10, -2 }, { -76, 10, -2 }, { 109, 10, -2 }, { -205, 10, -2 }, { -145, 10, -2 }, { 294, 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 { 113794, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3242, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 56, 39, 14, 42, 2, 49, 82, 43, 11, 38, 75, 13, 34, 28, 84, 50, 70, 83, 80, 57, 26, 66, 65, 7, 16, 8, 44, 54, 67, 72, 59, 27, 61, 45, 41, 81, 64, 73, 85, 78, 46, 17, 19, 68, 22, 21, 24, 76, 87, 77, 60, 36, 29, 63, 55, 31, 10, 33, 53, 86, 69, 18, 12, 4, 47, 25, 40, 30, 52, 37, 9, 20, 79, 23, 62, 71, 74, 48, 32, 58, 6, 15, 35, 51, 5, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 1.2", "10 -0.73", "11 -0.62", "12 -0.55", "13 -0.62", "14 -0.62", "15 0.11", "16 -0.01", "17 0.3", "19 -0.15", "2 1.45", "21 -0.15", "22 0.16", "23 0.36", "24 0.87", "25 0.74", "26 0.39", "27 0.39", "28 -0.15", "29 0.28", "3 -0.65", "30 0.28", "35 0.15", "39 0.15", "4 -0.65", "40 0.15", "44 0.37", "45 0.15", "5 -0.65", "6 -0.65", "7 -0.57", "8 -0.36", "9 -0.36" } }, { 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 { 1, 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 { "11", "1 11 acceptor", "1 12 donor", "1 20 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 acceptor", "6 11 16 17 19 21 22 rings", "6 13 14 25 26 27 28 rings" } } }, count { heavy-atom 30, 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 3 } } }