PC-Compounds ::= { { id { id cid 53316349 }, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, element { o, o, o, o, o, o, n, 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, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 12, 55, 14, 56, 15, 29, 16, 26, 77, 29, 13, 16, 44, 9, 11, 15, 16, 10, 13, 38, 12, 17, 39, 14, 20, 40, 14, 19, 18, 41, 42, 21, 43, 45, 46, 47, 22, 48, 49, 50, 51, 52, 23, 53, 24, 54, 30, 31, 25, 57, 26, 58, 27, 59, 60, 28, 32, 28, 33, 61, 62, 63, 34, 35, 64, 36, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 37, 75, 37, 76, 78 }, order { single, single, single, single, single, single, double, single, single, 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, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 11, bottom 15, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 13, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 12, bottom 17, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 8, top 20, bottom 14, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 10, bottom 14, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 7, top 18, bottom 9, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 11, bottom 12, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 8, bottom 21, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 5, top 24, bottom 28, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 25, top 28, bottom 33, below 61, parity clockwise, type tetrahedral }, planar { left 20, ltop 11, lbottom 53, right 23, rtop 25, rbottom 57, parity same, type planar }, planar { left 21, ltop 15, lbottom 54, right 24, rtop 26, rbottom 58, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { 19407, 10, -4 }, { -4432, 10, -4 }, { -5957, 10, -4 }, { 1279, 10, -4 }, { -57483, 10, -4 }, { -17551, 10, -4 }, { 19429, 10, -4 }, { -2154, 10, -4 }, { 8985, 10, -4 }, { 6983, 10, -4 }, { -9056, 10, -4 }, { 6344, 10, -4 }, { 22537, 10, -4 }, { 1148, 10, -4 }, { -12674, 10, -4 }, { 5969, 10, -4 }, { 16988, 10, -4 }, { 32652, 10, -4 }, { -2127, 10, -4 }, { -15974, 10, -4 }, { -20506, 10, -4 }, { 46552, 10, -4 }, { -28585, 10, -4 }, { -33786, 10, -4 }, { -40129, 10, -4 }, { -45154, 10, -4 }, { -44081, 10, -4 }, { -45786, 10, -4 }, { -9433, 10, -4 }, { 54971, 10, -4 }, { 51018, 10, -4 }, { -4498, 10, -3 }, { -56816, 10, -4 }, { -1685, 10, -4 }, { 67859, 10, -4 }, { 63905, 10, -4 }, { 72325, 10, -4 }, { 8468, 10, -4 }, { -2874, 10, -4 }, { -16548, 10, -4 }, { 26792, 10, -4 }, { 9557, 10, -4 }, { -19566, 10, -4 }, { 26494, 10, -4 }, { 16708, 10, -4 }, { 14581, 10, -4 }, { 27244, 10, -4 }, { 32859, 10, -4 }, { 2981, 10, -3 }, { 182, 10, -3 }, { -12566, 10, -4 }, { -1871, 10, -4 }, { -9547, 10, -4 }, { -14483, 10, -4 }, { 18532, 10, -4 }, { 2734, 10, -4 }, { -30906, 10, -4 }, { -36899, 10, -4 }, { -38144, 10, -4 }, { -48878, 10, -4 }, { -36252, 10, -4 }, { -55438, 10, -4 }, { -38254, 10, -4 }, { 51605, 10, -4 }, { 44599, 10, -4 }, { -38272, 10, -4 }, { -4217, 10, -3 }, { -54975, 10, -4 }, { -55679, 10, -4 }, { -58994, 10, -4 }, { -65492, 10, -4 }, { 9025, 10, -4 }, { -4394, 10, -4 }, { -4124, 10, -4 }, { 74414, 10, -4 }, { 67389, 10, -4 }, { -57676, 10, -4 }, { 82359, 10, -4 } }, y { { -33471, 10, -4 }, { -35374, 10, -4 }, { 23705, 10, -4 }, { 13755, 10, -4 }, { 9129, 10, -4 }, { 35032, 10, -4 }, { 6109, 10, -4 }, { 925, 10, -4 }, { -2033, 10, -4 }, { -15677, 10, -4 }, { -12317, 10, -4 }, { -27919, 10, -4 }, { -562, 10, -4 }, { -23926, 10, -4 }, { 11531, 10, -4 }, { 7714, 10, -4 }, { -17477, 10, -4 }, { 7645, 10, -4 }, { -39084, 10, -4 }, { -10838, 10, -4 }, { 7667, 10, -4 }, { 6259, 10, -4 }, { -13737, 10, -4 }, { 776, 10, -3 }, { -19254, 10, -4 }, { 1142, 10, -3 }, { -12287, 10, -4 }, { 3013, 10, -4 }, { 34644, 10, -4 }, { -3838, 10, -4 }, { 15072, 10, -4 }, { 26402, 10, -4 }, { -18872, 10, -4 }, { 46519, 10, -4 }, { -512, 10, -3 }, { 13791, 10, -4 }, { 3694, 10, -4 }, { 5735, 10, -4 }, { -1498, 10, -3 }, { -15372, 10, -4 }, { -10252, 10, -4 }, { -20888, 10, -4 }, { 13253, 10, -4 }, { 931, 10, -3 }, { -8861, 10, -4 }, { -26329, 10, -4 }, { -18616, 10, -4 }, { 4479, 10, -4 }, { 18256, 10, -4 }, { -41836, 10, -4 }, { -36019, 10, -4 }, { -48312, 10, -4 }, { -76, 10, -2 }, { 4848, 10, -4 }, { -41255, 10, -4 }, { -41819, 10, -4 }, { -12216, 10, -4 }, { 4743, 10, -4 }, { -29882, 10, -4 }, { -19073, 10, -4 }, { -1436, 10, -3 }, { 4814, 10, -4 }, { 6777, 10, -4 }, { -10781, 10, -4 }, { 2303, 10, -3 }, { 28667, 10, -4 }, { 32486, 10, -4 }, { 29767, 10, -4 }, { -29762, 10, -4 }, { -15526, 10, -4 }, { -16631, 10, -4 }, { 44687, 10, -4 }, { 55291, 10, -4 }, { 48508, 10, -4 }, { -12984, 10, -4 }, { 20662, 10, -4 }, { 14961, 10, -4 }, { 2698, 10, -4 } }, z { { 4212, 10, -4 }, { -14311, 10, -4 }, { 6695, 10, -4 }, { -22691, 10, -4 }, { 15114, 10, -4 }, { -9766, 10, -4 }, { -10642, 10, -4 }, { -1919, 10, -4 }, { 8864, 10, -4 }, { 15975, 10, -4 }, { -7148, 10, -4 }, { 6315, 10, -4 }, { 1672, 10, -4 }, { -7767, 10, -4 }, { 3073, 10, -4 }, { -13125, 10, -4 }, { 27481, 10, -4 }, { 9617, 10, -4 }, { 12772, 10, -4 }, { -20586, 10, -4 }, { 15329, 10, -4 }, { 4028, 10, -4 }, { -24187, 10, -4 }, { 17401, 10, -4 }, { -16274, 10, -4 }, { 8084, 10, -4 }, { -3085, 10, -4 }, { -4893, 10, -4 }, { -619, 10, -4 }, { 869, 10, -3 }, { -5817, 10, -4 }, { 471, 10, -3 }, { 2389, 10, -4 }, { 4236, 10, -4 }, { 3509, 10, -4 }, { -10999, 10, -4 }, { -6336, 10, -4 }, { 16615, 10, -4 }, { 20779, 10, -4 }, { 17, 10, -3 }, { -1067, 10, -4 }, { -1413, 10, -3 }, { -5199, 10, -4 }, { -17188, 10, -4 }, { 34237, 10, -4 }, { 33447, 10, -4 }, { 23855, 10, -4 }, { 2011, 10, -3 }, { 9834, 10, -4 }, { 2261, 10, -3 }, { 13987, 10, -4 }, { 687, 10, -3 }, { -2876, 10, -3 }, { 23956, 10, -4 }, { -1544, 10, -4 }, { -1558, 10, -3 }, { -34736, 10, -4 }, { 27414, 10, -4 }, { -1437, 10, -3 }, { -22925, 10, -4 }, { 4222, 10, -4 }, { -9836, 10, -4 }, { -11855, 10, -4 }, { 16342, 10, -4 }, { -9499, 10, -4 }, { -3521, 10, -4 }, { 13383, 10, -4 }, { 169, 10, -3 }, { 2794, 10, -4 }, { 12566, 10, -4 }, { -3906, 10, -4 }, { 3051, 10, -4 }, { -1708, 10, -4 }, { 14701, 10, -4 }, { 7136, 10, -4 }, { -18654, 10, -4 }, { 22898, 10, -4 }, { -1037, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D8AFD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1330543, 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 { 61172, 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 { "10010297 198 18192988219228259587", "10032420 55 18114164346771026401", "1100329 8 18194402418745559793", "11007060 377 18340769363965334608", "11421498 54 18334286570187437347", "11578080 2 16227725516560132253", "1200032 147 17487359066086983931", "12236239 1 18335702762538719708", "12422481 6 18191576472067706594", "12788726 201 18337658785651472330", "13692115 46 18051162420957974078", "13782708 43 15266207227997351751", "13911987 19 17968085460686512070", "14068700 675 17986949842351545597", "14787075 74 18261114088460192712", "14790565 3 18411698798684879488", "14840074 17 18040714779459265294", "14856354 85 18337956804521090871", "14955137 171 18264486372200475815", "15219462 58 17243880964489740099", "15297060 5 17346607357031836043", "15420108 30 17843980143180795065", "17980427 23 17822305547539983253", "19311894 1 18270953678078026767", "34934 24 18339644434900396593", "3493558 16 17486201511633411880", "404807 14 16121096996845379598", "4173938 77 17458636669927419836", "4258327 124 16516546537436985516", "469060 322 18186798089138594213", "59755656 520 18187646929253089938", "9896288 288 18200884958935841721" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 72125, 10, -2 }, { 1283, 10, -2 }, { 432, 10, -2 }, { 197, 10, -2 }, { 1538, 10, -2 }, { 112, 10, -2 }, { -13, 10, -2 }, { 226, 10, -2 }, { -4, 10, -1 }, { -237, 10, -2 }, { 36, 10, -2 }, { -82, 10, -2 }, { -79, 10, -2 }, { -215, 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 { 1519793, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4008, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.06.29" }, value ivec { 1, 2, 4, 3, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.68", "11 0.14", "12 0.28", "13 0.3", "14 0.28", "15 0.42", "16 0.57", "18 0.14", "2 -0.68", "20 -0.29", "21 -0.29", "22 -0.14", "23 -0.29", "24 -0.29", "25 0.14", "26 0.42", "29 0.66", "3 -0.43", "30 -0.15", "31 -0.15", "34 0.06", "35 -0.15", "36 -0.15", "37 -0.15", "4 -0.57", "44 0.37", "5 -0.68", "53 0.15", "54 0.15", "55 0.4", "56 0.4", "57 0.15", "58 0.15", "6 -0.57", "64 0.15", "65 0.15", "7 -0.73", "75 0.15", "76 0.15", "77 0.4", "78 0.15", "8 0.06" } }, { 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "5 7 8 9 13 16 rings", "6 22 30 31 35 36 37 rings", "6 8 9 10 11 12 14 rings" } } }, count { heavy-atom 37, atom-chiral 10, atom-chiral-def 10, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }