PC-Compounds ::= { { id { id cid 53465710 }, 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 }, element { s, 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, 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, 1, 1, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28 }, aid2 { 2, 3, 4, 13, 7, 8, 14, 19, 50, 13, 27, 9, 29, 30, 10, 31, 32, 10, 33, 34, 35, 36, 12, 15, 16, 17, 14, 37, 38, 18, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 20, 22, 21, 51, 52, 23, 24, 25, 26, 28, 53, 25, 54, 26, 55, 56, 57, 28, 58, 59 }, order { double, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single } }, 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 }, conformers { { x { { 28387, 10, -4 }, { 19277, 10, -4 }, { 3784, 10, -3 }, { 19293, 10, -4 }, { -32702, 10, -4 }, { 50573, 10, -4 }, { 7996, 10, -4 }, { 26703, 10, -4 }, { 9747, 10, -4 }, { 16776, 10, -4 }, { -69889, 10, -4 }, { -54376, 10, -4 }, { 37217, 10, -4 }, { -47159, 10, -4 }, { -76096, 10, -4 }, { -7449, 10, -3 }, { -74984, 10, -4 }, { 31322, 10, -4 }, { -25662, 10, -4 }, { 16962, 10, -4 }, { -10721, 10, -4 }, { 39671, 10, -4 }, { 10254, 10, -4 }, { 9827, 10, -4 }, { -3587, 10, -4 }, { -4014, 10, -4 }, { 58369, 10, -4 }, { 53465, 10, -4 }, { -1394, 10, -4 }, { 8064, 10, -4 }, { 35541, 10, -4 }, { 298, 10, -2 }, { 226, 10, -4 }, { 16161, 10, -4 }, { 21652, 10, -4 }, { 9617, 10, -4 }, { -51014, 10, -4 }, { -51237, 10, -4 }, { -49851, 10, -4 }, { -50067, 10, -4 }, { -72933, 10, -4 }, { -73025, 10, -4 }, { -87044, 10, -4 }, { -70174, 10, -4 }, { -71832, 10, -4 }, { -854, 10, -2 }, { -71789, 10, -4 }, { -85939, 10, -4 }, { -71343, 10, -4 }, { -30189, 10, -4 }, { -28701, 10, -4 }, { -28274, 10, -4 }, { 35601, 10, -4 }, { 15664, 10, -4 }, { 14873, 10, -4 }, { -8684, 10, -4 }, { -9456, 10, -4 }, { 69051, 10, -4 }, { 60166, 10, -4 } }, y { { -11261, 10, -4 }, { -5375, 10, -4 }, { -21502, 10, -4 }, { -17348, 10, -4 }, { 6764, 10, -4 }, { -337, 10, -4 }, { -2661, 10, -3 }, { -22648, 10, -4 }, { -38306, 10, -4 }, { -32045, 10, -4 }, { -3737, 10, -4 }, { -4344, 10, -4 }, { 157, 10, -3 }, { 8677, 10, -4 }, { -16945, 10, -4 }, { 7563, 10, -4 }, { -639, 10, -4 }, { 12404, 10, -4 }, { 1896, 10, -3 }, { 14058, 10, -4 }, { 1724, 10, -3 }, { 21893, 10, -4 }, { 21014, 10, -4 }, { 8692, 10, -4 }, { 22605, 10, -4 }, { 10283, 10, -4 }, { 9093, 10, -4 }, { 2028, 10, -3 }, { -21309, 10, -4 }, { -30018, 10, -4 }, { -28255, 10, -4 }, { -14674, 10, -4 }, { -42982, 10, -4 }, { -45955, 10, -4 }, { -39426, 10, -4 }, { -2636, 10, -3 }, { -12298, 10, -4 }, { -745, 10, -3 }, { 11702, 10, -4 }, { 16693, 10, -4 }, { -19275, 10, -4 }, { -25278, 10, -4 }, { -16509, 10, -4 }, { 6416, 10, -4 }, { 1749, 10, -3 }, { 7479, 10, -4 }, { 9238, 10, -4 }, { -776, 10, -4 }, { -8076, 10, -4 }, { 4071, 10, -4 }, { 27247, 10, -4 }, { 21976, 10, -4 }, { 30599, 10, -4 }, { 2526, 10, -3 }, { 3451, 10, -4 }, { 28028, 10, -4 }, { 61, 10, -2 }, { 737, 10, -3 }, { 27548, 10, -4 } }, z { { -12687, 10, -4 }, { -22423, 10, -4 }, { -16951, 10, -4 }, { 302, 10, -4 }, { 468, 10, -4 }, { -5757, 10, -4 }, { -2747, 10, -4 }, { 12078, 10, -4 }, { 6848, 10, -4 }, { 18734, 10, -4 }, { -1937, 10, -4 }, { -2324, 10, -4 }, { -4891, 10, -4 }, { 1282, 10, -4 }, { -6777, 10, -4 }, { -11358, 10, -4 }, { 12236, 10, -4 }, { 1422, 10, -4 }, { 4139, 10, -4 }, { 2108, 10, -4 }, { 3426, 10, -4 }, { 7219, 10, -4 }, { -7952, 10, -4 }, { 12825, 10, -4 }, { -7293, 10, -4 }, { 13485, 10, -4 }, { -7, 10, -4 }, { 6534, 10, -4 }, { -84, 10, -3 }, { -13139, 10, -4 }, { 8844, 10, -4 }, { 18866, 10, -4 }, { 9505, 10, -4 }, { 2306, 10, -4 }, { 25159, 10, -4 }, { 24791, 10, -4 }, { 4472, 10, -4 }, { -1239, 10, -3 }, { 11454, 10, -4 }, { -558, 10, -3 }, { -17006, 10, -4 }, { -36, 10, -3 }, { -6682, 10, -4 }, { -21365, 10, -4 }, { -7584, 10, -4 }, { -12472, 10, -4 }, { 15707, 10, -4 }, { 12587, 10, -4 }, { 19411, 10, -4 }, { -9045, 10, -4 }, { -2389, 10, -4 }, { 14367, 10, -4 }, { 12304, 10, -4 }, { -16376, 10, -4 }, { 20894, 10, -4 }, { -15212, 10, -4 }, { 21911, 10, -4 }, { -816, 10, -4 }, { 10981, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032FD26E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 653646, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45694, 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 { "11421498 54 16845300393207893168", "11719270 70 18334570261108881393", "11796584 16 18059016065090054165", "11963148 33 18114735027739726131", "12596602 18 17632584842485131809", "1361 2 18334858371963714008", "13692114 37 18201710808702136778", "15183329 4 18340483379927077273", "15348495 7 11743545631770067845", "15537594 2 18201430398771346711", "15721738 202 17274831220178826082", "17134984 74 18335697274172227067", "19315092 285 18267016163698204760", "20028762 73 18200594692514861238", "20567600 347 18187085031650753738", "20775438 99 18408882936664701339", "21133410 62 18263341708462979735", "21197605 99 18200314445423562870", "21285901 2 17313661560330871333", "21304304 249 18260825974223392426", "21315763 178 18343865524717028497", "21344244 181 17845948372400770486", "21521721 280 18341051933705395360", "22224240 67 18341044220292206632", "22393880 68 18193844743080692956", "22956985 138 17826780453187019338", "23516275 137 17273444775183233519", "239999 70 18272936003090283004", "25222932 49 18412538812905210143", "27425 322 17169550929442442432", "3052486 1 18188777283246519426", "404807 78 17605289547898842683", "4073 2 18336550512527958625", "4340502 62 18343299292786321720", "437795 51 17417523734945748656", "463206 1 18270116946024957247", "54076057 255 12247677222920358616", "57359948 33 17386560263953295029", "59755656 215 18260826008203289921" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55339, 10, -2 }, { 1732, 10, -2 }, { 36, 10, -1 }, { 145, 10, -2 }, { 419, 10, -1 }, { 327, 10, -2 }, { -15, 10, -2 }, { -89, 10, -2 }, { -211, 10, -2 }, { -329, 10, -2 }, { 86, 10, -2 }, { -55, 10, -2 }, { 6, 10, -1 }, { 23, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1146179, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3185, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 207, 174, 22, 99, 96, 8, 113, 213, 50, 133, 51, 189, 107, 143, 170, 155, 46, 117, 56, 199, 12, 135, 100, 57, 27, 178, 209, 84, 124, 216, 136, 66, 58, 224, 29, 145, 147, 75, 37, 87, 158, 152, 16, 181, 211, 214, 2, 186, 150, 98, 140, 61, 105, 201, 43, 223, 111, 108, 3, 120, 35, 83, 102, 40, 5, 169, 202, 171, 104, 162, 141, 131, 42, 219, 122, 106, 34, 183, 121, 180, 221, 128, 68, 67, 86, 17, 188, 204, 187, 190, 70, 24, 78, 226, 166, 103, 65, 218, 217, 6, 95, 59, 149, 144, 115, 90, 15, 109, 93, 137, 85, 4, 164, 139, 92, 23, 129, 172, 77, 215, 82, 157, 212, 208, 30, 176, 79, 101, 197, 126, 80, 142, 118, 153, 88, 44, 47, 69, 31, 114, 167, 127, 205, 185, 163, 97, 21, 32, 45, 73, 165, 196, 116, 119, 9, 228, 76, 148, 191, 64, 36, 26, 38, 130, 225, 41, 81, 71, 72, 11, 206, 156, 54, 161, 132, 173, 28, 194, 55, 33, 74, 63, 195, 39, 53, 203, 52, 48, 10, 13, 125, 168, 89, 123, 112, 18, 193, 159, 192, 94, 177, 91, 19, 227, 60, 179, 110, 138, 25, 7, 62, 210, 160, 49, 20, 184, 14, 154, 134, 200, 175, 146, 198, 182, 222, 151, 220 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "27", "1 1.45", "13 0.3", "14 0.27", "19 0.41", "2 -0.65", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.16", "28 -0.15", "3 -0.65", "4 -0.85", "5 -0.9", "50 0.36", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.62", "7 0.36", "8 0.36" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 5 donor", "1 6 acceptor", "4 11 15 16 17 hydrophobe", "5 4 7 8 9 10 rings", "6 20 21 23 24 25 26 rings", "6 6 13 18 22 27 28 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }