PC-Compounds ::= { { id { id cid 65071 }, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, element { o, o, o, o, o, o, o, o, 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, c, h, h, h, h, h, h, h, h, h, 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, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 32, 32, 33, 34 }, aid2 { 9, 14, 18, 21, 22, 26, 24, 31, 19, 26, 31, 33, 34, 10, 13, 14, 11, 19, 23, 12, 16, 35, 15, 18, 24, 17, 22, 25, 26, 36, 20, 21, 37, 17, 38, 39, 40, 41, 27, 42, 20, 43, 44, 28, 29, 30, 45, 46, 47, 48, 49, 50, 51, 52, 53, 31, 54, 55, 56, 57, 58, 59, 60, 61, 32, 33, 34, 62, 63, 64 }, order { single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 10, bottom 13, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 11, bottom 19, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 12, bottom 16, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 18, bottom 15, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 9, top 17, bottom 22, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 9, bottom 26, below 36, parity any, type tetrahedral }, tetrahedral { center 15, above 12, top 20, bottom 21, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 2, top 27, bottom 12, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 3, top 30, bottom 13, below 45, parity counterclockwise, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 19972, 10, -4 }, { -42252, 10, -4 }, { 41996, 10, -4 }, { -43279, 10, -4 }, { -921, 10, -4 }, { 423, 10, -2 }, { -53209, 10, -4 }, { 53612, 10, -4 }, { 1366, 10, -3 }, { -2051, 10, -4 }, { -8246, 10, -4 }, { -23931, 10, -4 }, { 20324, 10, -4 }, { 22373, 10, -4 }, { -27159, 10, -4 }, { -1511, 10, -4 }, { 13688, 10, -4 }, { -30181, 10, -4 }, { -7893, 10, -4 }, { -23092, 10, -4 }, { -41161, 10, -4 }, { 35662, 10, -4 }, { -6161, 10, -4 }, { -30816, 10, -4 }, { 19247, 10, -4 }, { 36336, 10, -4 }, { -34266, 10, -4 }, { -52566, 10, -4 }, { -42557, 10, -4 }, { 43758, 10, -4 }, { -44425, 10, -4 }, { 50485, 10, -4 }, { 45903, 10, -4 }, { 56358, 10, -4 }, { -5283, 10, -4 }, { 17685, 10, -4 }, { -20674, 10, -4 }, { -3464, 10, -4 }, { -5601, 10, -4 }, { 16037, 10, -4 }, { 18245, 10, -4 }, { -23622, 10, -4 }, { -25452, 10, -4 }, { -28047, 10, -4 }, { 36679, 10, -4 }, { -3661, 10, -4 }, { -16692, 10, -4 }, { -1045, 10, -4 }, { -33365, 10, -4 }, { -24333, 10, -4 }, { 20878, 10, -4 }, { 26709, 10, -4 }, { 9714, 10, -4 }, { -39054, 10, -4 }, { -25834, 10, -4 }, { -52358, 10, -4 }, { -62258, 10, -4 }, { -52342, 10, -4 }, { -35238, 10, -4 }, { -4124, 10, -3 }, { -52411, 10, -4 }, { 51061, 10, -4 }, { 42857, 10, -4 }, { 6248, 10, -3 } }, y { { 13926, 10, -4 }, { -7729, 10, -4 }, { 11076, 10, -4 }, { -9793, 10, -4 }, { 31479, 10, -4 }, { 33687, 10, -4 }, { -30039, 10, -4 }, { -33105, 10, -4 }, { 10609, 10, -4 }, { 11406, 10, -4 }, { -2127, 10, -4 }, { -2364, 10, -4 }, { -1515, 10, -4 }, { 22918, 10, -4 }, { 943, 10, -3 }, { -14265, 10, -4 }, { -14481, 10, -4 }, { -1346, 10, -3 }, { 22767, 10, -4 }, { 23022, 10, -4 }, { 6704, 10, -4 }, { -1595, 10, -4 }, { 14711, 10, -4 }, { -252, 10, -3 }, { -18, 10, -3 }, { 23075, 10, -4 }, { -25806, 10, -4 }, { 1302, 10, -3 }, { 10983, 10, -4 }, { -13133, 10, -4 }, { -22261, 10, -4 }, { -13373, 10, -4 }, { -25282, 10, -4 }, { -25784, 10, -4 }, { -2867, 10, -4 }, { 32642, 10, -4 }, { 8058, 10, -4 }, { -14674, 10, -4 }, { -23507, 10, -4 }, { -22887, 10, -4 }, { -17064, 10, -4 }, { -16325, 10, -4 }, { 30796, 10, -4 }, { 25753, 10, -4 }, { -2443, 10, -4 }, { 6553, 10, -4 }, { 1712, 10, -3 }, { 2373, 10, -3 }, { 7572, 10, -4 }, { -684, 10, -3 }, { -981, 10, -3 }, { 6822, 10, -4 }, { 3801, 10, -4 }, { -32911, 10, -4 }, { -30765, 10, -4 }, { 10343, 10, -4 }, { 9548, 10, -4 }, { 23947, 10, -4 }, { 5848, 10, -4 }, { 21785, 10, -4 }, { 8224, 10, -4 }, { -5573, 10, -4 }, { -29749, 10, -4 }, { -30684, 10, -4 } }, z { { -19112, 10, -4 }, { 1401, 10, -3 }, { -311, 10, -4 }, { -15255, 10, -4 }, { 6941, 10, -4 }, { -2157, 10, -4 }, { -13721, 10, -4 }, { 4003, 10, -4 }, { -6441, 10, -4 }, { -7075, 10, -4 }, { -1492, 10, -4 }, { -436, 10, -4 }, { 179, 10, -4 }, { -8341, 10, -4 }, { 9028, 10, -4 }, { -7734, 10, -4 }, { -5358, 10, -4 }, { 8137, 10, -4 }, { 1746, 10, -4 }, { 371, 10, -3 }, { 14359, 10, -4 }, { -3762, 10, -4 }, { -21654, 10, -4 }, { -14292, 10, -4 }, { 15594, 10, -4 }, { -3507, 10, -4 }, { 309, 10, -4 }, { 6396, 10, -4 }, { 29028, 10, -4 }, { 1931, 10, -4 }, { -10145, 10, -4 }, { 14302, 10, -4 }, { -3997, 10, -4 }, { 15118, 10, -4 }, { 9003, 10, -4 }, { -9176, 10, -4 }, { 17874, 10, -4 }, { -18504, 10, -4 }, { -3555, 10, -4 }, { 13, 10, -2 }, { -15015, 10, -4 }, { 1645, 10, -3 }, { 11063, 10, -4 }, { -5626, 10, -4 }, { -1468, 10, -3 }, { -2851, 10, -3 }, { -22867, 10, -4 }, { -25246, 10, -4 }, { -17529, 10, -4 }, { -2197, 10, -3 }, { 20543, 10, -4 }, { 19522, 10, -4 }, { 19094, 10, -4 }, { 7153, 10, -4 }, { -4531, 10, -4 }, { -4169, 10, -4 }, { 10164, 10, -4 }, { 7075, 10, -4 }, { 3537, 10, -3 }, { 30221, 10, -4 }, { 32961, 10, -4 }, { 21759, 10, -4 }, { -13351, 10, -4 }, { 22547, 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 "0000FE2F00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1394026, 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 { 66441, 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 { "10319926 262 17203055088417388206", "10622 236 18198889474428834919", "10928967 22 17968942977078343714", "11135926 11 18042132119126329916", "11578080 2 18189317113259897597", "12107183 9 18268156348703385121", "12166972 35 18261105322743028687", "12422481 6 18198634241247848602", "12553582 1 17676765375324923618", "12633257 1 18270972249384349217", "12788726 201 17702673314319158071", "13140716 1 18410301301978083147", "13224815 77 18341336673083551693", "13540713 5 18341342166341597845", "13544653 18 18333448759259060284", "13690498 29 17751650857967445766", "13782708 43 16661221350898071939", "14790565 3 17760098697651434868", "14955137 171 18193846938309913392", "15131766 46 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"OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65275, 10, -2 }, { 1221, 10, -2 }, { 365, 10, -2 }, { 178, 10, -2 }, { 409, 10, -2 }, { 3, 10, -2 }, { -43, 10, -2 }, { 778, 10, -2 }, { -35, 10, -1 }, { 202, 10, -2 }, { 39, 10, -2 }, { -15, 10, -1 }, { -11, 10, -2 }, { -29, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1451963, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3435, 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 "2010.07.16" }, value ivec { 3, 1, 2 } } } } }, 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 -0.3", "10 0.16", "13 0.09", "14 0.05", "18 0.28", "19 0.45", "2 -0.56", "20 0.06", "21 0.28", "22 0.46", "24 0.28", "26 0.72", "27 0.06", "3 -0.43", "30 -0.18", "31 0.66", "32 -0.15", "33 -0.01", "34 -0.01", "36 0.1", "4 -0.43", "5 -0.57", "6 -0.57", "62 0.15", "63 0.15", "64 0.15", "7 -0.57", "8 -0.28", "9 -0.04" } }, { 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 { 32, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 21 28 29 hydrophobe", "5 2 12 15 18 21 rings", "5 8 30 32 33 34 rings", "6 10 11 12 15 19 20 rings", "6 4 12 18 24 27 31 rings", "6 9 10 11 13 16 17 rings", "7 1 3 9 13 14 22 26 rings" } } }, count { heavy-atom 34, atom-chiral 9, atom-chiral-def 8, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }