PC-Compounds ::= { { id { id cid 53316281 }, 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 }, element { f, f, f, f, f, f, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 34, 34, 35, 35, 36, 36, 36, 37, 38, 40, 40, 40 }, aid2 { 33, 39, 39, 39, 41, 41, 41, 22, 40, 22, 14, 16, 17, 13, 16, 16, 21, 48, 15, 18, 42, 15, 20, 22, 19, 43, 44, 23, 24, 25, 26, 45, 46, 47, 27, 49, 50, 28, 51, 29, 52, 30, 53, 31, 54, 34, 35, 33, 55, 33, 56, 32, 57, 32, 58, 39, 37, 59, 38, 60, 37, 38, 41, 61, 62, 63, 64, 65 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 11, top 15, bottom 18, below 42, parity any, 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, 65 }, conformers { { x { { -18319, 10, -4 }, { 37664, 10, -4 }, { 49024, 10, -4 }, { 43018, 10, -4 }, { 54912, 10, -4 }, { 38823, 10, -4 }, { 47496, 10, -4 }, { -5117, 10, -3 }, { -59873, 10, -4 }, { -18494, 10, -4 }, { -17804, 10, -4 }, { -147, 10, -3 }, { -29986, 10, -4 }, { -31589, 10, -4 }, { -37292, 10, -4 }, { -12899, 10, -4 }, { -10969, 10, -4 }, { -26845, 10, -4 }, { 1918, 10, -4 }, { -38713, 10, -4 }, { 5015, 10, -4 }, { -50869, 10, -4 }, { -14825, 10, -4 }, { -35983, 10, -4 }, { 266, 10, -3 }, { 13135, 10, -4 }, { 15013, 10, -4 }, { -11942, 10, -4 }, { -331, 10, -2 }, { 14615, 10, -4 }, { 2509, 10, -3 }, { 25831, 10, -4 }, { -2108, 10, -3 }, { 27287, 10, -4 }, { 12013, 10, -4 }, { 33563, 10, -4 }, { 36563, 10, -4 }, { 21288, 10, -4 }, { 3862, 10, -3 }, { -63795, 10, -4 }, { 43468, 10, -4 }, { -36665, 10, -4 }, { -9197, 10, -4 }, { -16285, 10, -4 }, { -37726, 10, -4 }, { -49485, 10, -4 }, { -34686, 10, -4 }, { 2221, 10, -4 }, { -2078, 10, -4 }, { 10357, 10, -4 }, { -7437, 10, -4 }, { -45377, 10, -4 }, { -6023, 10, -4 }, { 12676, 10, -4 }, { -2561, 10, -4 }, { -4021, 10, -3 }, { 1495, 10, -3 }, { 33778, 10, -4 }, { 29726, 10, -4 }, { 2512, 10, -4 }, { 46052, 10, -4 }, { 18857, 10, -4 }, { -71469, 10, -4 }, { -66615, 10, -4 }, { -62772, 10, -4 } }, y { { -44721, 10, -4 }, { 10701, 10, -4 }, { 18698, 10, -4 }, { 31769, 10, -4 }, { -20197, 10, -4 }, { -31128, 10, -4 }, { -38712, 10, -4 }, { 6954, 10, -4 }, { -491, 10, -4 }, { 2034, 10, -3 }, { -2107, 10, -4 }, { 12908, 10, -4 }, { -548, 10, -3 }, { 18708, 10, -4 }, { 6466, 10, -4 }, { 992, 10, -3 }, { 32758, 10, -4 }, { -16049, 10, -4 }, { 29837, 10, -4 }, { 31009, 10, -4 }, { 329, 10, -3 }, { 3807, 10, -4 }, { -15511, 10, -4 }, { -26273, 10, -4 }, { 19143, 10, -4 }, { 37811, 10, -4 }, { -4643, 10, -4 }, { -25196, 10, -4 }, { -3596, 10, -3 }, { 16426, 10, -4 }, { 35095, 10, -4 }, { 24403, 10, -4 }, { -35422, 10, -4 }, { 1036, 10, -4 }, { -17675, 10, -4 }, { -19349, 10, -4 }, { -6316, 10, -4 }, { -25029, 10, -4 }, { 21476, 10, -4 }, { 4901, 10, -4 }, { -27198, 10, -4 }, { -10047, 10, -4 }, { 37801, 10, -4 }, { 40005, 10, -4 }, { 39313, 10, -4 }, { 29529, 10, -4 }, { 34012, 10, -4 }, { 22337, 10, -4 }, { -3269, 10, -4 }, { 8521, 10, -4 }, { -7833, 10, -4 }, { -2684, 10, -3 }, { 13141, 10, -4 }, { 46169, 10, -4 }, { -24808, 10, -4 }, { -43923, 10, -4 }, { 812, 10, -3 }, { 41357, 10, -4 }, { 11191, 10, -4 }, { -22251, 10, -4 }, { -1696, 10, -4 }, { -35172, 10, -4 }, { 11174, 10, -4 }, { -5661, 10, -4 }, { 7786, 10, -4 } }, z { { 28083, 10, -4 }, { 28448, 10, -4 }, { 11721, 10, -4 }, { 27951, 10, -4 }, { 311, 10, -4 }, { 10026, 10, -4 }, { -835, 10, -3 }, { 13177, 10, -4 }, { -6942, 10, -4 }, { -9784, 10, -4 }, { -18465, 10, -4 }, { -2453, 10, -3 }, { -10867, 10, -4 }, { -47, 10, -2 }, { -5078, 10, -4 }, { -17444, 10, -4 }, { -7437, 10, -4 }, { -38, 10, -3 }, { -265, 10, -4 }, { 445, 10, -4 }, { -32827, 10, -4 }, { 9, 10, -4 }, { 6678, 10, -4 }, { 2179, 10, -4 }, { 866, 10, -3 }, { -2541, 10, -4 }, { -24878, 10, -4 }, { 16291, 10, -4 }, { 11791, 10, -4 }, { 15311, 10, -4 }, { 4109, 10, -4 }, { 13036, 10, -4 }, { 18847, 10, -4 }, { -21462, 10, -4 }, { -20911, 10, -4 }, { -10119, 10, -4 }, { -14084, 10, -4 }, { -13533, 10, -4 }, { 20124, 10, -4 }, { 19604, 10, -4 }, { -2202, 10, -4 }, { -18305, 10, -4 }, { -17018, 10, -4 }, { -1201, 10, -4 }, { -6635, 10, -4 }, { 1646, 10, -4 }, { 10171, 10, -4 }, { -24916, 10, -4 }, { -38029, 10, -4 }, { -40864, 10, -4 }, { 4781, 10, -4 }, { -3253, 10, -4 }, { 11116, 10, -4 }, { -9471, 10, -4 }, { 21749, 10, -4 }, { 13784, 10, -4 }, { 22307, 10, -4 }, { 2264, 10, -4 }, { -24474, 10, -4 }, { -23524, 10, -4 }, { -11504, 10, -4 }, { -10482, 10, -4 }, { 14968, 10, -4 }, { 19121, 10, -4 }, { 30099, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D8AB900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1052236, 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 { 35522, 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 { "11578080 2 17910990085789042401", "12107698 1 18059848412286995061", "12156800 1 17970077849113162956", "12422481 6 17702083803992754616", "12633257 1 18117262851957861089", "12788726 201 18121523270346560846", "13383661 66 11750648558094436009", "13726171 33 17757578590882699941", "14020679 6 18127136264406175825", "14725015 67 18265049129090969271", "17974551 9 18411426093878563007", "19301679 30 17832718133947306539", "19611394 137 18270113501857318594", "20764821 26 18336553836030785711", "22223350 30 18188503461907247171", "23559900 14 18263938785492870141", "3493558 16 15335469558751007625", "35225 105 17116409049531953868", "4112364 45 16056880217719140713", "45266715 3 18190438594066788135", "4616759 239 18120651328706708026", "56638632 33 18336827473035007924" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 76616, 10, -2 }, { 1078, 10, -2 }, { 566, 10, -2 }, { 283, 10, -2 }, { 381, 10, -2 }, { 172, 10, -2 }, { 2, 10, -2 }, { 207, 10, -2 }, { 439, 10, -2 }, { -251, 10, -2 }, { 281, 10, -2 }, { -172, 10, -2 }, { 17, 10, -2 }, { 39, 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 { 1667974, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4179, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 19, 5, 73, 26, 59, 31, 63, 111, 92, 99, 97, 72, 52, 94, 69, 95, 84, 11, 67, 33, 108, 112, 76, 42, 96, 45, 102, 103, 100, 48, 44, 105, 22, 46, 20, 80, 41, 87, 85, 3, 56, 104, 82, 78, 77, 62, 81, 18, 91, 27, 39, 7, 13, 49, 109, 50, 38, 25, 83, 34, 47, 55, 89, 6, 106, 74, 32, 35, 57, 61, 71, 54, 68, 37, 64, 36, 93, 110, 65, 43, 88, 107, 15, 58, 8, 90, 66, 12, 60, 86, 17, 101, 28, 75, 24, 40, 9, 70, 14, 30, 53, 2, 21, 98, 79, 16, 4, 10, 51, 29, 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 { "54", "1 -0.19", "10 -0.52", "11 -0.7", "12 -0.82", "13 0.53", "14 -0.04", "15 -0.12", "16 0.55", "17 0.51", "18 -0.14", "19 -0.14", "2 -0.34", "20 0.14", "21 0.51", "22 0.71", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.14", "33 0.19", "34 -0.15", "35 -0.15", "36 -0.14", "37 -0.15", "38 -0.15", "39 1.16", "4 -0.34", "40 0.28", "41 1.16", "48 0.4", "5 -0.34", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.34", "60 0.15", "61 0.15", "62 0.15", "7 -0.34", "8 -0.43", "9 -0.57" } }, { 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 { 104, 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 { "7", "1 12 donor", "1 9 acceptor", "4 10 11 12 16 cation", "6 10 11 13 14 15 16 rings", "6 18 23 24 28 29 33 rings", "6 19 25 26 30 31 32 rings", "6 27 34 35 36 37 38 rings" } } }, count { heavy-atom 41, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }