PC-Compounds ::= { { id { id cid 4434757 }, 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 { s, f, o, o, o, o, o, n, n, 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, 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, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 38, 38, 38 }, aid2 { 13, 14, 37, 15, 27, 18, 24, 12, 30, 38, 31, 11, 12, 13, 13, 20, 31, 32, 57, 15, 39, 40, 14, 16, 41, 42, 17, 43, 18, 19, 21, 22, 44, 25, 26, 23, 45, 23, 46, 47, 31, 48, 49, 28, 50, 29, 51, 52, 53, 54, 30, 55, 30, 56, 33, 34, 35, 58, 36, 59, 37, 60, 37, 61, 62, 63, 64 }, order { single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 14, ltop 1, lbottom 12, right 16, rtop 17, rbottom 43, 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, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { -15596, 10, -4 }, { 6638, 10, -3 }, { 25998, 10, -4 }, { -19592, 10, -4 }, { -111, 10, -2 }, { -9996, 10, -4 }, { 6358, 10, -4 }, { -2523, 10, -4 }, { 2617, 10, -4 }, { 12202, 10, -4 }, { 6742, 10, -4 }, { -1057, 10, -3 }, { -3767, 10, -4 }, { -18863, 10, -4 }, { 20258, 10, -4 }, { -27629, 10, -4 }, { -36121, 10, -4 }, { -31798, 10, -4 }, { -48658, 10, -4 }, { -572, 10, -4 }, { -40012, 10, -4 }, { -56871, 10, -4 }, { -52549, 10, -4 }, { -10456, 10, -4 }, { -10801, 10, -4 }, { 6493, 10, -4 }, { 38728, 10, -4 }, { -13965, 10, -4 }, { 333, 10, -3 }, { -69, 10, -2 }, { 3657, 10, -4 }, { 2603, 10, -3 }, { 33153, 10, -4 }, { 32538, 10, -4 }, { 46782, 10, -4 }, { 46169, 10, -4 }, { 5329, 10, -3 }, { -2383, 10, -4 }, { 7936, 10, -4 }, { 2461, 10, -4 }, { 19145, 10, -4 }, { 2686, 10, -3 }, { -29002, 10, -4 }, { -52183, 10, -4 }, { -36823, 10, -4 }, { -66634, 10, -4 }, { -58953, 10, -4 }, { -12342, 10, -4 }, { -11533, 10, -4 }, { -16352, 10, -4 }, { 14492, 10, -4 }, { 4259, 10, -3 }, { 45713, 10, -4 }, { 37863, 10, -4 }, { -21943, 10, -4 }, { 9214, 10, -4 }, { 8277, 10, -4 }, { 28199, 10, -4 }, { 27702, 10, -4 }, { 5233, 10, -3 }, { 5125, 10, -3 }, { -6187, 10, -4 }, { 8195, 10, -4 }, { -3818, 10, -4 } }, y { { -5346, 10, -4 }, { 9731, 10, -4 }, { -1564, 10, -4 }, { 28035, 10, -4 }, { 21804, 10, -4 }, { -54657, 10, -4 }, { 34595, 10, -4 }, { 56, 10, -3 }, { -20696, 10, -4 }, { 13967, 10, -4 }, { -447, 10, -4 }, { 11767, 10, -4 }, { -9517, 10, -4 }, { 9843, 10, -4 }, { 5564, 10, -4 }, { 18873, 10, -4 }, { 17533, 10, -4 }, { 22142, 10, -4 }, { 11544, 10, -4 }, { -29295, 10, -4 }, { 20761, 10, -4 }, { 10165, 10, -4 }, { 14774, 10, -4 }, { 21796, 10, -4 }, { -38671, 10, -4 }, { -28446, 10, -4 }, { 3673, 10, -4 }, { -47199, 10, -4 }, { -36974, 10, -4 }, { -46348, 10, -4 }, { 24356, 10, -4 }, { 12886, 10, -4 }, { 1672, 10, -4 }, { 23034, 10, -4 }, { 606, 10, -4 }, { 21967, 10, -4 }, { 10752, 10, -4 }, { -53238, 10, -4 }, { -11015, 10, -4 }, { 4805, 10, -4 }, { 1612, 10, -3 }, { 4871, 10, -4 }, { 28249, 10, -4 }, { 7904, 10, -4 }, { 24377, 10, -4 }, { 5507, 10, -4 }, { 13717, 10, -4 }, { 11005, 10, -4 }, { 26238, 10, -4 }, { -39428, 10, -4 }, { -2118, 10, -3 }, { -2097, 10, -4 }, { 2716, 10, -4 }, { 14158, 10, -4 }, { -54483, 10, -4 }, { -3577, 10, -3 }, { 6157, 10, -4 }, { -6314, 10, -4 }, { 31996, 10, -4 }, { -8125, 10, -4 }, { 29852, 10, -4 }, { -60618, 10, -4 }, { -55547, 10, -4 }, { -43371, 10, -4 } }, z { { 9404, 10, -4 }, { -1022, 10, -3 }, { 27701, 10, -4 }, { -13557, 10, -4 }, { 35932, 10, -4 }, { -20923, 10, -4 }, { -11523, 10, -4 }, { 30794, 10, -4 }, { 21217, 10, -4 }, { -21194, 10, -4 }, { 41977, 10, -4 }, { 28952, 10, -4 }, { 21511, 10, -4 }, { 1678, 10, -3 }, { 38582, 10, -4 }, { 12359, 10, -4 }, { 376, 10, -4 }, { -1206, 10, -3 }, { 162, 10, -3 }, { 10554, 10, -4 }, { -2325, 10, -3 }, { -9571, 10, -4 }, { -22005, 10, -4 }, { -22548, 10, -4 }, { 11977, 10, -4 }, { -1443, 10, -4 }, { 24173, 10, -4 }, { 1401, 10, -4 }, { -12018, 10, -4 }, { -10597, 10, -4 }, { -17727, 10, -4 }, { -1839, 10, -3 }, { -22646, 10, -4 }, { -11372, 10, -4 }, { -19884, 10, -4 }, { -861, 10, -3 }, { -12865, 10, -4 }, { -32906, 10, -4 }, { 44609, 10, -4 }, { 50584, 10, -4 }, { 35835, 10, -4 }, { 47303, 10, -4 }, { 177, 10, -2 }, { 11242, 10, -4 }, { -32989, 10, -4 }, { -8601, 10, -4 }, { -30713, 10, -4 }, { -23147, 10, -4 }, { -32501, 10, -4 }, { 21291, 10, -4 }, { -2633, 10, -4 }, { 15732, 10, -4 }, { 3254, 10, -3 }, { 21174, 10, -4 }, { 2567, 10, -4 }, { -21049, 10, -4 }, { -26408, 10, -4 }, { -2811, 10, -3 }, { -7749, 10, -4 }, { -23189, 10, -4 }, { -3137, 10, -4 }, { -40045, 10, -4 }, { -3125, 10, -3 }, { -3744, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0043AB4500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1188584, 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 { 50757, 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 { "12156800 1 18052230058909907991", "12655364 131 17986683563391856254", "12977781 61 17272558689069634914", "14114207 22 15792001247668953640", "14674994 50 18267038317308536692", "14918310 93 17972906875668463155", "15444296 9 17826548649670344299", "15781502 13 17842820385914615951", "15815584 197 16661224528910580901", "21716022 299 17270310977627407131", "21857420 4 16678884085642904471", "21860390 5 16952520291539400744", "3298306 158 17095246921010599125", "4066623 53 17550090903014659055" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 73431, 10, -2 }, { 906, 10, -2 }, { 647, 10, -2 }, { 465, 10, -2 }, { 319, 10, -2 }, { 131, 10, -1 }, { -411, 10, -2 }, { -1005, 10, -2 }, { 613, 10, -2 }, { -205, 10, -2 }, { 556, 10, -2 }, { 159, 10, -2 }, { 0, 10, 0 }, { -22, 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 { 1569099, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4119, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 29, 39, 14, 40, 46, 24, 18, 8, 20, 42, 21, 44, 45, 37, 22, 10, 41, 5, 23, 32, 17, 25, 35, 28, 49, 48, 36, 47, 19, 33, 27, 16, 7, 12, 11, 26, 13, 43, 31, 34, 15, 9, 30, 38, 3, 6, 4, 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 { "52", "1 -0.24", "10 -0.55", "11 0.3", "12 0.62", "13 0.65", "14 0.12", "15 0.28", "16 -0.18", "17 0.03", "18 0.08", "19 -0.15", "2 -0.19", "20 0.18", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.34", "25 -0.15", "26 -0.15", "27 0.28", "28 -0.15", "29 -0.15", "3 -0.56", "30 0.08", "31 0.57", "32 0.12", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 0.19", "38 0.28", "4 -0.36", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.57", "50 0.15", "51 0.15", "55 0.15", "56 0.15", "57 0.37", "58 0.15", "59 0.15", "6 -0.36", "60 0.15", "61 0.15", "7 -0.57", "8 -0.42", "9 -0.63" } }, { 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 { 114, 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 10 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "5 1 8 12 13 14 rings", "6 17 18 19 21 22 23 rings", "6 20 25 26 28 29 30 rings", "6 32 33 34 35 36 37 rings" } } }, count { heavy-atom 38, 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 2 } } }