PC-Compounds ::= { { id { id cid 53316278 }, 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, 29, 29, 30, 30, 31, 31, 32, 33, 34, 34, 35, 35, 36, 36, 36, 37, 38, 40, 40, 40 }, aid2 { 28, 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, 33, 55, 32, 56, 32, 57, 39, 58, 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, double, single, 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 { { -36619, 10, -4 }, { 59101, 10, -4 }, { 48298, 10, -4 }, { 51728, 10, -4 }, { 11994, 10, -4 }, { 18856, 10, -4 }, { 32716, 10, -4 }, { -53574, 10, -4 }, { -44985, 10, -4 }, { -10906, 10, -4 }, { -15357, 10, -4 }, { 2254, 10, -4 }, { -26702, 10, -4 }, { -232, 10, -2 }, { -30916, 10, -4 }, { -8362, 10, -4 }, { -11, 10, -2 }, { -23937, 10, -4 }, { 11767, 10, -4 }, { -2727, 10, -3 }, { 5711, 10, -4 }, { -43858, 10, -4 }, { -31703, 10, -4 }, { -1363, 10, -3 }, { 23683, 10, -4 }, { 11787, 10, -4 }, { 9399, 10, -4 }, { -29165, 10, -4 }, { -1109, 10, -3 }, { 3562, 10, -3 }, { 23724, 10, -4 }, { 35641, 10, -4 }, { -18858, 10, -4 }, { 23, 10, -2 }, { 19917, 10, -4 }, { 1623, 10, -3 }, { 5713, 10, -4 }, { 23331, 10, -4 }, { 48405, 10, -4 }, { -66833, 10, -4 }, { 1989, 10, -3 }, { -35167, 10, -4 }, { -4353, 10, -4 }, { 431, 10, -4 }, { -20875, 10, -4 }, { -37569, 10, -4 }, { -26724, 10, -4 }, { 6576, 10, -4 }, { 14295, 10, -4 }, { -2522, 10, -4 }, { -39765, 10, -4 }, { -7442, 10, -4 }, { 23859, 10, -4 }, { 2611, 10, -4 }, { -3049, 10, -4 }, { 44792, 10, -4 }, { 23642, 10, -4 }, { -16875, 10, -4 }, { -5916, 10, -4 }, { 25612, 10, -4 }, { 5, 10, -3 }, { 31551, 10, -4 }, { -67551, 10, -4 }, { -69579, 10, -4 }, { -73718, 10, -4 } }, y { { 41028, 10, -4 }, { -19306, 10, -4 }, { -491, 10, -3 }, { -24987, 10, -4 }, { 54337, 10, -4 }, { 41075, 10, -4 }, { 4777, 10, -3 }, { -17689, 10, -4 }, { -129, 10, -2 }, { -24567, 10, -4 }, { -1844, 10, -4 }, { -13176, 10, -4 }, { -1274, 10, -4 }, { -25702, 10, -4 }, { -14713, 10, -4 }, { -12811, 10, -4 }, { -35529, 10, -4 }, { 8973, 10, -4 }, { -30982, 10, -4 }, { -39413, 10, -4 }, { -2001, 10, -4 }, { -1493, 10, -3 }, { 2053, 10, -3 }, { 6813, 10, -4 }, { -31617, 10, -4 }, { -26124, 10, -4 }, { 9817, 10, -4 }, { 29926, 10, -4 }, { 1621, 10, -3 }, { -27388, 10, -4 }, { -21899, 10, -4 }, { -2253, 10, -3 }, { 27766, 10, -4 }, { 21766, 10, -4 }, { 8831, 10, -4 }, { 3174, 10, -3 }, { 32726, 10, -4 }, { 19793, 10, -4 }, { -18023, 10, -4 }, { -1825, 10, -3 }, { 43465, 10, -4 }, { 2316, 10, -4 }, { -44312, 10, -4 }, { -39316, 10, -4 }, { -4261, 10, -3 }, { -39695, 10, -4 }, { -46755, 10, -4 }, { -21973, 10, -4 }, { -4539, 10, -4 }, { 399, 10, -4 }, { 2236, 10, -3 }, { -2087, 10, -4 }, { -35447, 10, -4 }, { -25661, 10, -4 }, { 14539, 10, -4 }, { -27972, 10, -4 }, { -18143, 10, -4 }, { 35088, 10, -4 }, { 22684, 10, -4 }, { -359, 10, -4 }, { 41936, 10, -4 }, { 1893, 10, -3 }, { -26194, 10, -4 }, { -8585, 10, -4 }, { -20512, 10, -4 } }, z { { 16091, 10, -4 }, { 683, 10, -3 }, { 19028, 10, -4 }, { 26481, 10, -4 }, { -309, 10, -3 }, { 12716, 10, -4 }, { -2563, 10, -4 }, { -2835, 10, -4 }, { 18123, 10, -4 }, { -9257, 10, -4 }, { -15858, 10, -4 }, { -2537, 10, -3 }, { -6451, 10, -4 }, { -2362, 10, -4 }, { -864, 10, -4 }, { -16599, 10, -4 }, { -9066, 10, -4 }, { 4453, 10, -4 }, { -2754, 10, -4 }, { 2532, 10, -4 }, { -3353, 10, -3 }, { 6187, 10, -4 }, { 5296, 10, -4 }, { 13602, 10, -4 }, { -9977, 10, -4 }, { 10323, 10, -4 }, { -24997, 10, -4 }, { 15288, 10, -4 }, { 23593, 10, -4 }, { -4126, 10, -4 }, { 16174, 10, -4 }, { 895, 10, -3 }, { 24438, 10, -4 }, { -26187, 10, -4 }, { -15886, 10, -4 }, { -9153, 10, -4 }, { -18264, 10, -4 }, { -7965, 10, -4 }, { 1521, 10, -3 }, { 2531, 10, -4 }, { -693, 10, -4 }, { -1247, 10, -3 }, { -3407, 10, -4 }, { -19249, 10, -4 }, { 10825, 10, -4 }, { 6218, 10, -4 }, { -5577, 10, -4 }, { -27919, 10, -4 }, { -39867, 10, -4 }, { -40369, 10, -4 }, { -1755, 10, -4 }, { 13081, 10, -4 }, { -20144, 10, -4 }, { 16121, 10, -4 }, { 30699, 10, -4 }, { -992, 10, -3 }, { 26371, 10, -4 }, { 32209, 10, -4 }, { -33241, 10, -4 }, { -14932, 10, -4 }, { -19336, 10, -4 }, { -907, 10, -4 }, { 10023, 10, -4 }, { 6863, 10, -4 }, { -5654, 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 "032D8AB60000001C" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1041991, 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 { "10675989 125 18125458637949837233", "12156800 1 18057627398703850998", "133893 2 17387724719317550567", "13965767 371 17543639634107050475", "14068700 675 18410003351913650123", "14725015 67 16539049399128651167", "14840074 17 18116446834394462396", "17980427 23 18270957926333075119", "19311894 1 17193533253354400733", "19315092 285 18261111936998231115", "19319366 153 17833552675412994913", "20764821 26 15746705418658165106", "2132832 1 18410858742216561615", "3493558 16 18271523113379155107", "35225 105 16672792799656522574", "469060 322 17980447136994962430", "56638632 33 18190168160918472851" } }, { 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 }, { 91, 10, -1 }, { 696, 10, -2 }, { 274, 10, -2 }, { 255, 10, -2 }, { 681, 10, -2 }, { 58, 10, -2 }, { -673, 10, -2 }, { -572, 10, -2 }, { -282, 10, -2 }, { -87, 10, -2 }, { -133, 10, -2 }, { 86, 10, -2 }, { -305, 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 { 1667549, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4185, 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 { 28, 40, 156, 168, 77, 76, 133, 30, 10, 20, 172, 177, 183, 138, 155, 26, 148, 145, 154, 134, 48, 79, 182, 13, 1, 51, 135, 118, 95, 169, 153, 25, 149, 109, 32, 94, 121, 127, 57, 170, 17, 173, 71, 90, 101, 150, 23, 59, 98, 181, 180, 114, 66, 142, 43, 91, 92, 8, 139, 126, 132, 151, 7, 93, 82, 104, 147, 81, 103, 112, 184, 88, 162, 97, 119, 58, 12, 120, 18, 35, 16, 171, 4, 100, 143, 128, 84, 80, 49, 39, 67, 161, 107, 113, 144, 167, 178, 174, 38, 41, 62, 44, 68, 158, 42, 31, 54, 69, 24, 117, 50, 102, 65, 47, 14, 116, 37, 166, 124, 99, 9, 63, 179, 87, 36, 11, 165, 3, 22, 159, 61, 78, 130, 175, 55, 89, 29, 85, 19, 131, 176, 123, 105, 115, 141, 129, 27, 108, 157, 74, 122, 137, 110, 15, 136, 140, 160, 46, 86, 2, 73, 146, 75, 60, 33, 72, 6, 64, 5, 83, 96, 106, 125, 70, 164, 111, 45, 21, 52, 163, 152, 34, 56, 53 } } } } }, 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 0.19", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.14", "33 -0.15", "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 } } }