PC-Compounds ::= { { id { id cid 69933352 }, 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 }, element { 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, 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, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 26, 26, 26 }, aid2 { 6, 9, 8, 39, 10, 42, 25, 26, 25, 7, 10, 27, 8, 28, 29, 9, 30, 12, 31, 11, 32, 13, 33, 34, 15, 35, 36, 14, 37, 38, 16, 40, 41, 17, 43, 18, 44, 45, 19, 46, 47, 48, 49, 20, 50, 51, 21, 52, 22, 53, 23, 54, 55, 24, 56, 57, 25, 58, 59, 60, 61, 62 }, order { single, single, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 10, below 27, parity any, type tetrahedral }, tetrahedral { center 8, above 2, top 7, bottom 9, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 12, bottom 8, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 3, top 6, bottom 11, below 32, parity any, type tetrahedral }, planar { left 15, ltop 12, lbottom 43, right 17, rtop 19, rbottom 46, parity same, type planar }, planar { left 20, ltop 19, lbottom 52, right 21, rtop 22, rbottom 53, 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 }, conformers { { x { { -7778, 10, -4 }, { 1985, 10, -3 }, { -20982, 10, -4 }, { 5525, 10, -3 }, { 34278, 10, -4 }, { -7433, 10, -4 }, { -1496, 10, -4 }, { 7822, 10, -4 }, { -3, 10, -2 }, { -21377, 10, -4 }, { -26734, 10, -4 }, { 7776, 10, -4 }, { -41992, 10, -4 }, { -47043, 10, -4 }, { -894, 10, -4 }, { -62217, 10, -4 }, { -232, 10, -3 }, { -67238, 10, -4 }, { 4589, 10, -4 }, { -3249, 10, -4 }, { 2379, 10, -4 }, { 17206, 10, -4 }, { 22024, 10, -4 }, { 37172, 10, -4 }, { 41662, 10, -4 }, { 61048, 10, -4 }, { -689, 10, -4 }, { -9275, 10, -4 }, { 3509, 10, -4 }, { 1041, 10, -3 }, { -7725, 10, -4 }, { -28112, 10, -4 }, { -24045, 10, -4 }, { -22186, 10, -4 }, { 13254, 10, -4 }, { 15279, 10, -4 }, { -45094, 10, -4 }, { -46619, 10, -4 }, { 24241, 10, -4 }, { -44215, 10, -4 }, { -42215, 10, -4 }, { -30122, 10, -4 }, { -6257, 10, -4 }, { -67113, 10, -4 }, { -651, 10, -2 }, { -8904, 10, -4 }, { -62779, 10, -4 }, { -78111, 10, -4 }, { -64786, 10, -4 }, { 5156, 10, -4 }, { 1495, 10, -3 }, { -14105, 10, -4 }, { -4083, 10, -4 }, { 23182, 10, -4 }, { 19496, 10, -4 }, { 1694, 10, -3 }, { 1907, 10, -3 }, { 4017, 10, -3 }, { 42264, 10, -4 }, { 57188, 10, -4 }, { 59008, 10, -4 }, { 71866, 10, -4 } }, y { { 11, 10, -1 }, { 833, 10, -3 }, { -18999, 10, -4 }, { -20687, 10, -4 }, { -2529, 10, -3 }, { -1282, 10, -4 }, { 207, 10, -3 }, { 13477, 10, -4 }, { 20981, 10, -4 }, { -7197, 10, -4 }, { -10806, 10, -4 }, { 29278, 10, -4 }, { -12246, 10, -4 }, { -16128, 10, -4 }, { 3913, 10, -3 }, { -17961, 10, -4 }, { 39401, 10, -4 }, { -22147, 10, -4 }, { 29871, 10, -4 }, { 17189, 10, -4 }, { 5146, 10, -4 }, { 2857, 10, -4 }, { -7322, 10, -4 }, { -9466, 10, -4 }, { -19416, 10, -4 }, { -29786, 10, -4 }, { -8159, 10, -4 }, { 5602, 10, -4 }, { -6568, 10, -4 }, { 19746, 10, -4 }, { 2721, 10, -3 }, { 25, 10, -4 }, { -3057, 10, -4 }, { -20199, 10, -4 }, { 22632, 10, -4 }, { 35099, 10, -4 }, { -19877, 10, -4 }, { -2792, 10, -4 }, { 3058, 10, -4 }, { -8392, 10, -4 }, { -2545, 10, -3 }, { -22056, 10, -4 }, { 46472, 10, -4 }, { -8603, 10, -4 }, { -25575, 10, -4 }, { 46847, 10, -4 }, { -3166, 10, -3 }, { -23386, 10, -4 }, { -14601, 10, -4 }, { 34793, 10, -4 }, { 28574, 10, -4 }, { 17845, 10, -4 }, { -3482, 10, -4 }, { 11937, 10, -4 }, { -1096, 10, -4 }, { -16918, 10, -4 }, { -3934, 10, -4 }, { -13228, 10, -4 }, { 45, 10, -4 }, { -39892, 10, -4 }, { -26473, 10, -4 }, { -29864, 10, -4 } }, z { { -10389, 10, -4 }, { -22494, 10, -4 }, { -26669, 10, -4 }, { 6267, 10, -4 }, { -2176, 10, -4 }, { -17867, 10, -4 }, { -31491, 10, -4 }, { -28081, 10, -4 }, { -17601, 10, -4 }, { -18662, 10, -4 }, { -4752, 10, -4 }, { -7788, 10, -4 }, { -458, 10, -3 }, { 9331, 10, -4 }, { -524, 10, -4 }, { 9425, 10, -4 }, { 12813, 10, -4 }, { 23152, 10, -4 }, { 22125, 10, -4 }, { 23835, 10, -4 }, { 25635, 10, -4 }, { 26162, 10, -4 }, { 15782, 10, -4 }, { 16073, 10, -4 }, { 561, 10, -3 }, { -3136, 10, -4 }, { -126, 10, -2 }, { -38368, 10, -4 }, { -35967, 10, -4 }, { -36662, 10, -4 }, { -22771, 10, -4 }, { -23442, 10, -4 }, { 2523, 10, -4 }, { -1364, 10, -4 }, { -1067, 10, -4 }, { -13285, 10, -4 }, { -11811, 10, -4 }, { -7662, 10, -4 }, { -29385, 10, -4 }, { 16573, 10, -4 }, { 12512, 10, -4 }, { -27913, 10, -4 }, { -6481, 10, -4 }, { 6489, 10, -4 }, { 2085, 10, -4 }, { 17215, 10, -4 }, { 26229, 10, -4 }, { 22995, 10, -4 }, { 30694, 10, -4 }, { 31924, 10, -4 }, { 18978, 10, -4 }, { 2404, 10, -3 }, { 27031, 10, -4 }, { 2526, 10, -3 }, { 36148, 10, -4 }, { 17398, 10, -4 }, { 5763, 10, -4 }, { 25915, 10, -4 }, { 1416, 10, -3 }, { -15, 10, -2 }, { -13363, 10, -4 }, { -1565, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042B192800000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 339677, 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 { 50748, 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 16629972001368986385", "107951 10 17194870139335340240", "11607047 403 16390147367160189172", "11954058 11 18268136738294473071", "12156800 1 17771935768782911960", "12422481 6 16200153157717217427", "12633257 1 17131823291941639983", "12778500 126 18261117426425086033", "13135754 10 18126563427559001072", "13773456 22 17022907839511394467", "14251764 30 18260825986317601355", "14932701 244 18339062810697899242", "15664445 248 13118553117420434711", "15721738 202 18408044009624094782", "17492 54 14273458071772258539", "17974551 9 16127225974678487475", "20429585 67 18265037189430507560", "35225 105 17626363646264303060", "469060 322 17677618545087947178", "539174 4 16266250475631063788", "6823239 73 16515951688418655827" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50572, 10, -2 }, { 1079, 10, -2 }, { 456, 10, -2 }, { 371, 10, -2 }, { 867, 10, -2 }, { 359, 10, -2 }, { 92, 10, -2 }, { -1916, 10, -2 }, { -596, 10, -2 }, { -284, 10, -2 }, { -121, 10, -2 }, { 56, 10, -2 }, { 106, 10, -2 }, { 69, 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 { 981588, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3055, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 6, 9, 112, 77, 50, 64, 61, 95, 41, 38, 44, 92, 57, 113, 72, 104, 111, 103, 87, 1, 98, 74, 82, 47, 84, 28, 59, 58, 109, 86, 106, 85, 2, 30, 70, 102, 110, 99, 108, 80, 76, 12, 94, 93, 29, 101, 97, 51, 24, 75, 37, 18, 8, 31, 107, 73, 25, 33, 71, 16, 14, 22, 49, 45, 21, 7, 81, 19, 79, 32, 39, 20, 78, 90, 17, 13, 55, 11, 63, 48, 35, 65, 96, 91, 83, 68, 15, 52, 27, 66, 100, 36, 40, 42, 5, 62, 4, 60, 105, 43, 67, 56, 88, 3, 34, 69, 10, 53, 89, 26, 46, 54, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.56", "10 0.28", "12 0.14", "15 -0.29", "17 -0.29", "19 0.28", "2 -0.68", "20 -0.29", "21 -0.29", "22 0.14", "24 0.06", "25 0.66", "26 0.28", "3 -0.68", "39 0.4", "4 -0.43", "42 0.4", "43 0.15", "46 0.15", "5 -0.57", "52 0.15", "53 0.15", "6 0.28", "8 0.28", "9 0.28" } }, { 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 { 15, 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 { "10", "1 1 acceptor", "1 18 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 5 acceptor", "4 11 13 14 16 hydrophobe", "4 21 22 23 24 hydrophobe", "5 1 6 7 8 9 rings" } } }, count { heavy-atom 26, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }