PC-Compounds ::= { { id { id cid 4244186 }, 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 }, element { s, 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, 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, 8, 8, 8, 9, 9, 9, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 30, 31, 32, 34, 34, 34 }, aid2 { 10, 15, 14, 18, 24, 54, 24, 33, 34, 33, 10, 16, 9, 10, 11, 13, 35, 36, 12, 37, 14, 17, 24, 38, 39, 20, 16, 21, 22, 23, 40, 19, 41, 42, 28, 29, 25, 43, 26, 44, 27, 45, 25, 46, 47, 27, 50, 51, 31, 48, 32, 49, 31, 32, 33, 52, 53, 55, 56, 57 }, order { single, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 9, lbottom 10, right 11, rtop 12, rbottom 37, parity any, 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 }, conformers { { x { { 17993, 10, -4 }, { -25505, 10, -4 }, { -24102, 10, -4 }, { -20472, 10, -4 }, { 36649, 10, -4 }, { 3018, 10, -3 }, { 12195, 10, -4 }, { -6604, 10, -4 }, { -11572, 10, -4 }, { 716, 10, -3 }, { -15444, 10, -4 }, { -29768, 10, -4 }, { -15682, 10, -4 }, { -34247, 10, -4 }, { 30766, 10, -4 }, { 25729, 10, -4 }, { -38929, 10, -4 }, { -25361, 10, -4 }, { -11569, 10, -4 }, { -47889, 10, -4 }, { 44272, 10, -4 }, { 34542, 10, -4 }, { -52572, 10, -4 }, { -20219, 10, -4 }, { -57052, 10, -4 }, { 5278, 10, -3 }, { 47999, 10, -4 }, { -9893, 10, -4 }, { -426, 10, -4 }, { 14068, 10, -4 }, { 2925, 10, -4 }, { 12392, 10, -4 }, { 27433, 10, -4 }, { 50224, 10, -4 }, { -20152, 10, -4 }, { -4084, 10, -4 }, { -12213, 10, -4 }, { -7303, 10, -4 }, { -2396, 10, -3 }, { -35607, 10, -4 }, { -32716, 10, -4 }, { -27947, 10, -4 }, { -51538, 10, -4 }, { 48075, 10, -4 }, { 30913, 10, -4 }, { -59707, 10, -4 }, { -67676, 10, -4 }, { -1848, 10, -3 }, { -1555, 10, -4 }, { 63271, 10, -4 }, { 54764, 10, -4 }, { 4056, 10, -4 }, { 20877, 10, -4 }, { -27051, 10, -4 }, { 5629, 10, -3 }, { 50989, 10, -4 }, { 53896, 10, -4 } }, y { { -11492, 10, -4 }, { 7495, 10, -4 }, { -9308, 10, -4 }, { 9736, 10, -4 }, { 24282, 10, -4 }, { 43062, 10, -4 }, { -23744, 10, -4 }, { -12257, 10, -4 }, { -3478, 10, -4 }, { -16419, 10, -4 }, { -15982, 10, -4 }, { -12729, 10, -4 }, { -11498, 10, -4 }, { -1169, 10, -4 }, { -198, 10, -2 }, { -2577, 10, -3 }, { -21418, 10, -4 }, { 2087, 10, -3 }, { 24125, 10, -4 }, { 1703, 10, -4 }, { -20952, 10, -4 }, { -33148, 10, -4 }, { -18545, 10, -4 }, { -2486, 10, -4 }, { -6986, 10, -4 }, { -28308, 10, -4 }, { -34335, 10, -4 }, { 30635, 10, -4 }, { 20655, 10, -4 }, { 30202, 10, -4 }, { 33674, 10, -4 }, { 23694, 10, -4 }, { 33369, 10, -4 }, { 26322, 10, -4 }, { 2589, 10, -4 }, { 4071, 10, -4 }, { -22155, 10, -4 }, { -17481, 10, -4 }, { -18244, 10, -4 }, { -30483, 10, -4 }, { 22404, 10, -4 }, { 27612, 10, -4 }, { 1062, 10, -3 }, { -16266, 10, -4 }, { -37897, 10, -4 }, { -25315, 10, -4 }, { -4762, 10, -4 }, { 33386, 10, -4 }, { 15661, 10, -4 }, { -2932, 10, -3 }, { -40018, 10, -4 }, { 3871, 10, -3 }, { 20976, 10, -4 }, { -3298, 10, -4 }, { 18279, 10, -4 }, { 25934, 10, -4 }, { 35901, 10, -4 } }, z { { 12194, 10, -4 }, { -21467, 10, -4 }, { 47044, 10, -4 }, { 35252, 10, -4 }, { -2093, 10, -4 }, { 9543, 10, -4 }, { -9749, 10, -4 }, { 963, 10, -4 }, { 12405, 10, -4 }, { -92, 10, -4 }, { -8581, 10, -4 }, { -9204, 10, -4 }, { 24752, 10, -4 }, { -15595, 10, -4 }, { 4124, 10, -4 }, { -7471, 10, -4 }, { -3278, 10, -4 }, { -16538, 10, -4 }, { -11606, 10, -4 }, { -16059, 10, -4 }, { 7791, 10, -4 }, { -15669, 10, -4 }, { -3741, 10, -4 }, { 35996, 10, -4 }, { -10131, 10, -4 }, { -497, 10, -4 }, { -12079, 10, -4 }, { 616, 10, -4 }, { -19246, 10, -4 }, { -244, 10, -3 }, { 5199, 10, -4 }, { -14663, 10, -4 }, { 2343, 10, -4 }, { 1975, 10, -4 }, { 9274, 10, -4 }, { 1507, 10, -3 }, { -16952, 10, -4 }, { 28477, 10, -4 }, { 22337, 10, -4 }, { 1724, 10, -4 }, { -8536, 10, -4 }, { -24782, 10, -4 }, { -21089, 10, -4 }, { 16816, 10, -4 }, { -2474, 10, -3 }, { 866, 10, -4 }, { -10511, 10, -4 }, { 6683, 10, -4 }, { -28831, 10, -4 }, { 2158, 10, -4 }, { -18403, 10, -4 }, { 14764, 10, -4 }, { -20887, 10, -4 }, { 54214, 10, -4 }, { -2269, 10, -4 }, { 12881, 10, -4 }, { -1825, 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 "0040C2DA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 983773, 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 { 50879, 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 { "10032420 55 17315060061637807493", "1100329 8 18123463878606105205", "12156800 1 15984840189617450737", "12160290 23 17323819767945113806", "12293681 25 17749401415568657313", "12422481 6 17902189551217165552", "12741549 16 17844223191490874419", "12788726 201 17825944827827172666", "133893 2 18267043788827676946", "14028597 1 17486512648102219547", "14856354 85 15724149521947203324", "15775530 1 17606982838538875971", "17909252 39 18412259528419653870", "20028762 73 17329145183848037679", "20642791 35 17970326163122349829", "20691752 17 16733250301667175181", "20764821 26 18267310829289659420", "21033650 10 17318182618937601006", "23352939 185 18343580720528805423", "23419403 2 17606151526391220843", "244849 19 17822584918457050459", "404807 14 18054794979193856126", "469060 322 18197501714238519723", "497634 4 17560239085916665158", "57527585 103 17027725783178763019" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66923, 10, -2 }, { 1004, 10, -2 }, { 543, 10, -2 }, { 291, 10, -2 }, { 1, 10, 0 }, { 428, 10, -2 }, { 449, 10, -2 }, { -704, 10, -2 }, { -314, 10, -2 }, { 717, 10, -2 }, { -107, 10, -2 }, { -324, 10, -2 }, { -52, 10, -2 }, { 17, 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 { 1442579, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3693, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 83, 16, 67, 21, 52, 69, 90, 42, 17, 27, 61, 25, 82, 76, 3, 55, 38, 51, 74, 73, 78, 81, 14, 70, 36, 18, 48, 93, 39, 47, 92, 79, 24, 64, 26, 13, 33, 60, 85, 88, 91, 89, 41, 58, 5, 62, 11, 49, 8, 30, 43, 40, 44, 71, 32, 65, 57, 9, 86, 77, 46, 45, 53, 28, 35, 84, 59, 7, 54, 87, 75, 12, 15, 37, 66, 34, 31, 6, 20, 68, 50, 19, 63, 4, 56, 10, 29, 72, 80, 23, 2, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.08", "10 0.33", "11 -0.18", "12 0.03", "13 0.06", "14 0.08", "15 0.04", "16 0.23", "17 -0.15", "18 0.42", "19 -0.14", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.66", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 0.09", "31 -0.15", "32 -0.15", "33 0.63", "34 0.28", "37 0.15", "4 -0.57", "40 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.43", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.5", "6 -0.57", "7 -0.57", "8 -0.09", "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 { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "3 3 4 24 anion", "5 1 7 10 15 16 rings", "6 12 14 17 20 23 25 rings", "6 15 16 21 22 26 27 rings", "6 19 28 29 30 31 32 rings" } } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }