PC-Compounds ::= { { id { id cid 69289215 }, 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, 66, 67, 68, 69, 70 }, element { cl, s, o, o, o, o, n, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 27, 27, 28, 29, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 37, 37, 38, 38, 39 }, aid2 { 36, 30, 36, 19, 26, 29, 10, 28, 26, 14, 15, 16, 11, 19, 50, 20, 22, 23, 25, 12, 13, 40, 14, 41, 42, 15, 43, 44, 45, 46, 47, 48, 17, 18, 49, 51, 52, 53, 54, 55, 56, 20, 21, 24, 57, 24, 26, 25, 58, 59, 60, 27, 28, 61, 30, 31, 62, 63, 32, 33, 34, 35, 64, 37, 65, 38, 66, 36, 67, 39, 68, 39, 69, 70 }, order { single, single, single, double, single, single, single, single, double, 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, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, double, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { 10625, 10, -4 }, { 4949, 10, -4 }, { -30294, 10, -4 }, { 35596, 10, -4 }, { -618, 10, -4 }, { 24642, 10, -4 }, { -46221, 10, -4 }, { -28172, 10, -4 }, { -14, 10, -4 }, { -2984, 10, -4 }, { -42304, 10, -4 }, { -4552, 10, -3 }, { -47146, 10, -4 }, { -40714, 10, -4 }, { -42291, 10, -4 }, { -41969, 10, -4 }, { -47539, 10, -4 }, { -4659, 10, -3 }, { -23327, 10, -4 }, { -8542, 10, -4 }, { -942, 10, -4 }, { 12913, 10, -4 }, { -4041, 10, -4 }, { 12632, 10, -4 }, { -2026, 10, -4 }, { 24411, 10, -4 }, { 897, 10, -4 }, { 1679, 10, -4 }, { 4777, 10, -3 }, { 4415, 10, -4 }, { 48592, 10, -4 }, { 6877, 10, -4 }, { 54656, 10, -4 }, { 43292, 10, -4 }, { 9233, 10, -4 }, { 848, 10, -3 }, { 5542, 10, -3 }, { 44055, 10, -4 }, { 5012, 10, -3 }, { -47617, 10, -4 }, { -56383, 10, -4 }, { -40987, 10, -4 }, { -43818, 10, -4 }, { -58126, 10, -4 }, { -4418, 10, -3 }, { -29752, 10, -4 }, { -3144, 10, -3 }, { -46931, 10, -4 }, { -31014, 10, -4 }, { -21609, 10, -4 }, { -58261, 10, -4 }, { -42296, 10, -4 }, { -46264, 10, -4 }, { -57148, 10, -4 }, { -40584, 10, -4 }, { -45516, 10, -4 }, { -4725, 10, -4 }, { 1382, 10, -4 }, { -14601, 10, -4 }, { 21203, 10, -4 }, { 2215, 10, -4 }, { 48625, 10, -4 }, { 56069, 10, -4 }, { 7027, 10, -4 }, { 58801, 10, -4 }, { 38659, 10, -4 }, { 11369, 10, -4 }, { 60131, 10, -4 }, { 39939, 10, -4 }, { 50703, 10, -4 } }, y { { 65875, 10, -4 }, { 41584, 10, -4 }, { -4198, 10, -3 }, { -25661, 10, -4 }, { 1529, 10, -3 }, { -2554, 10, -3 }, { 10213, 10, -4 }, { -18918, 10, -4 }, { -28052, 10, -4 }, { 2527, 10, -4 }, { -15909, 10, -4 }, { -3202, 10, -4 }, { -14479, 10, -4 }, { 9439, 10, -4 }, { -146, 10, -3 }, { 22581, 10, -4 }, { 23236, 10, -4 }, { 34547, 10, -4 }, { -31894, 10, -4 }, { -33292, 10, -4 }, { -39875, 10, -4 }, { -31184, 10, -4 }, { -20398, 10, -4 }, { -38539, 10, -4 }, { -5539, 10, -4 }, { -27312, 10, -4 }, { 1501, 10, -4 }, { 14549, 10, -4 }, { -21784, 10, -4 }, { 26002, 10, -4 }, { -6805, 10, -4 }, { 26394, 10, -4 }, { 75, 10, -4 }, { 239, 10, -4 }, { 39661, 10, -4 }, { 48904, 10, -4 }, { 14, 10, -1 }, { 14163, 10, -4 }, { 21044, 10, -4 }, { -24313, 10, -4 }, { -2556, 10, -4 }, { -3668, 10, -4 }, { -23002, 10, -4 }, { -14618, 10, -4 }, { 17724, 10, -4 }, { 9817, 10, -4 }, { -1793, 10, -4 }, { -1333, 10, -4 }, { 23038, 10, -4 }, { -112, 10, -2 }, { 20979, 10, -4 }, { 16525, 10, -4 }, { 33309, 10, -4 }, { 33744, 10, -4 }, { 35997, 10, -4 }, { 4381, 10, -3 }, { -4508, 10, -3 }, { -24176, 10, -4 }, { -22409, 10, -4 }, { -42567, 10, -4 }, { -2344, 10, -4 }, { -2612, 10, -3 }, { -25958, 10, -4 }, { 177, 10, -2 }, { -5296, 10, -4 }, { -4928, 10, -4 }, { 42228, 10, -4 }, { 1936, 10, -3 }, { 19649, 10, -4 }, { 31886, 10, -4 } }, z { { -14017, 10, -4 }, { 209, 10, -3 }, { -7625, 10, -4 }, { -2916, 10, -4 }, { 16268, 10, -4 }, { 1733, 10, -3 }, { 4629, 10, -4 }, { -8756, 10, -4 }, { 654, 10, -4 }, { 2123, 10, -3 }, { -8266, 10, -4 }, { -16166, 10, -4 }, { 6182, 10, -4 }, { -8967, 10, -4 }, { 12635, 10, -4 }, { 1118, 10, -3 }, { 25373, 10, -4 }, { 2923, 10, -4 }, { -8387, 10, -4 }, { -8709, 10, -4 }, { -18123, 10, -4 }, { -2647, 10, -4 }, { 12265, 10, -4 }, { -14289, 10, -4 }, { 10621, 10, -4 }, { 4944, 10, -4 }, { -1188, 10, -4 }, { 2908, 10, -4 }, { 3542, 10, -4 }, { -4991, 10, -4 }, { 386, 10, -3 }, { -18538, 10, -4 }, { -6649, 10, -4 }, { 14669, 10, -4 }, { -23168, 10, -4 }, { -12982, 10, -4 }, { -635, 10, -3 }, { 1497, 10, -3 }, { 4459, 10, -4 }, { -12898, 10, -4 }, { -1763, 10, -3 }, { -26144, 10, -4 }, { 12229, 10, -4 }, { 629, 10, -3 }, { -15217, 10, -4 }, { -8841, 10, -4 }, { 1408, 10, -3 }, { 22543, 10, -4 }, { 119, 10, -2 }, { -922, 10, -3 }, { 25668, 10, -4 }, { 32252, 10, -4 }, { 29513, 10, -4 }, { 89, 10, -4 }, { -6113, 10, -4 }, { 8694, 10, -4 }, { -26814, 10, -4 }, { 20983, 10, -4 }, { 14356, 10, -4 }, { -19513, 10, -4 }, { -11199, 10, -4 }, { 13582, 10, -4 }, { -2274, 10, -4 }, { -24994, 10, -4 }, { -15138, 10, -4 }, { 23018, 10, -4 }, { -33468, 10, -4 }, { -14538, 10, -4 }, { 23391, 10, -4 }, { 4689, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042144FF00000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 586932, 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 { 60897, 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 { "10439779 11 18338792411502984141", "10581848 31 18122905592797217332", "11513181 2 17561081367431355071", "11765517 15 17696791820042619545", "12128747 34 17487607744361827376", "12422481 6 18189055304531213402", "1361 2 18336263548224711048", "14294032 229 18337663145349642504", "14295345 954 18410294684388736657", "144659 178 18124873714189349120", "14790565 3 18271526399060875747", "14840074 17 18337118851715750848", "15001296 14 18197771309356587619", "15210252 30 18048024466553507242", "15297060 5 17846224323801670354", "15975801 100 17902535709255565430", "17818456 19 18053662761252697969", "20775438 99 16607694577278106876", "21792965 270 18193578679022088593", "3493558 16 18271804678523896016", "350125 39 18198899396098778199", "4173938 77 18188788265625926620", "5047190 48 18124033433997258913", "50677037 204 18339915000285706968", "550186 83 18043224973332913376", "56611832 218 17398108254202976493" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 76492, 10, -2 }, { 1107, 10, -2 }, { 79, 10, -1 }, { 197, 10, -2 }, { 14, 10, -1 }, { 659, 10, -2 }, { 19, 10, -2 }, { 108, 10, -2 }, { 281, 10, -2 }, { 81, 10, -2 }, { -456, 10, -2 }, { -71, 10, -2 }, { 84, 10, -2 }, { -245, 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 { 1625332, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4305, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 6, 154, 169, 124, 76, 163, 184, 121, 234, 70, 112, 204, 119, 225, 160, 88, 110, 209, 230, 198, 174, 41, 30, 191, 143, 29, 58, 203, 159, 173, 218, 93, 181, 116, 31, 155, 185, 63, 193, 107, 131, 98, 215, 156, 216, 134, 55, 220, 205, 115, 122, 196, 149, 7, 168, 176, 147, 95, 189, 167, 161, 157, 61, 207, 145, 171, 43, 105, 180, 135, 148, 75, 232, 183, 79, 78, 38, 73, 195, 85, 214, 182, 17, 57, 172, 146, 235, 175, 45, 53, 199, 90, 211, 87, 13, 138, 177, 114, 128, 64, 150, 202, 139, 206, 109, 74, 141, 89, 158, 25, 213, 120, 100, 231, 188, 222, 67, 82, 219, 127, 132, 80, 81, 37, 187, 106, 111, 96, 83, 72, 210, 52, 236, 36, 162, 118, 224, 151, 16, 144, 186, 140, 86, 92, 227, 133, 223, 84, 212, 49, 179, 178, 15, 217, 117, 32, 229, 164, 129, 153, 60, 170, 226, 190, 9, 233, 50, 208, 201, 125, 126, 130, 197, 91, 5, 71, 42, 48, 113, 103, 65, 101, 35, 34, 27, 26, 221, 47, 94, 10, 59, 108, 102, 68, 200, 77, 152, 21, 3, 20, 51, 97, 165, 62, 137, 228, 166, 46, 54, 23, 56, 142, 194, 136, 2, 123, 192, 66, 39, 44, 104, 14, 8, 99, 19, 1, 28, 69, 33, 18, 12, 40, 22, 4, 24, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.12", "10 -0.41", "11 0.3", "14 0.27", "15 0.27", "16 0.27", "19 0.71", "2 -0.08", "20 -0.24", "21 -0.15", "22 -0.24", "23 0.44", "24 -0.15", "25 0.11", "26 0.81", "27 -0.15", "28 0.14", "29 0.42", "3 -0.57", "30 0.04", "31 -0.14", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.16", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.43", "5 -0.02", "50 0.37", "57 0.15", "6 -0.57", "60 0.15", "61 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.81", "70 0.15", "8 -0.73", "9 0.05" } }, { 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 { 122, 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 { "12", "1 10 acceptor", "1 3 acceptor", "1 6 acceptor", "1 7 cation", "1 8 donor", "1 9 cation", "3 16 17 18 hydrophobe", "5 2 30 32 35 36 rings", "5 5 10 25 27 28 rings", "5 9 20 21 22 24 rings", "6 31 33 34 37 38 39 rings", "6 7 11 12 13 14 15 rings" } } }, count { heavy-atom 39, 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 2 } } }