PC-Compounds ::= { { id { id cid 446156 }, 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 }, element { f, o, o, o, o, o, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 32, 32, 32 }, aid2 { 31, 15, 32, 18, 62, 25, 63, 33, 67, 33, 8, 9, 10, 14, 11, 13, 12, 15, 12, 17, 16, 19, 20, 34, 21, 22, 35, 36, 37, 26, 27, 24, 38, 23, 24, 39, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 25, 40, 41, 54, 28, 55, 29, 56, 30, 57, 33, 58, 59, 31, 60, 31, 61, 64, 65, 66 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 18, above 3, top 23, bottom 24, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 4, top 28, bottom 23, below 55, parity counterclockwise, type tetrahedral }, planar { left 17, ltop 11, lbottom 38, right 24, rtop 54, rbottom 18, parity opposite, 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, 65, 66, 67 }, conformers { { x { { -38142, 10, -4 }, { -46154, 10, -4 }, { 17563, 10, -4 }, { 43411, 10, -4 }, { 69994, 10, -4 }, { 56726, 10, -4 }, { -5245, 10, -4 }, { -18295, 10, -4 }, { 2293, 10, -4 }, { -24132, 10, -4 }, { -2581, 10, -4 }, { -16056, 10, -4 }, { 16672, 10, -4 }, { -26451, 10, -4 }, { -3866, 10, -3 }, { -21802, 10, -4 }, { 637, 10, -3 }, { 22423, 10, -4 }, { 18449, 10, -4 }, { 23945, 10, -4 }, { -27056, 10, -4 }, { -2155, 10, -3 }, { 36626, 10, -4 }, { 1322, 10, -3 }, { 42834, 10, -4 }, { -21935, 10, -4 }, { -27189, 10, -4 }, { 56781, 10, -4 }, { -27455, 10, -4 }, { -3271, 10, -3 }, { -32842, 10, -4 }, { -60084, 10, -4 }, { 61032, 10, -4 }, { 22133, 10, -4 }, { -36941, 10, -4 }, { -42349, 10, -4 }, { -40611, 10, -4 }, { 7251, 10, -4 }, { 22817, 10, -4 }, { 42941, 10, -4 }, { 36509, 10, -4 }, { 13991, 10, -4 }, { 13677, 10, -4 }, { 2907, 10, -3 }, { 19604, 10, -4 }, { 23298, 10, -4 }, { 3454, 10, -3 }, { -3354, 10, -3 }, { -31036, 10, -4 }, { -17128, 10, -4 }, { -21633, 10, -4 }, { -28011, 10, -4 }, { -1133, 10, -3 }, { 12106, 10, -4 }, { 36398, 10, -4 }, { -17782, 10, -4 }, { -27171, 10, -4 }, { 56816, 10, -4 }, { 64321, 10, -4 }, { -27559, 10, -4 }, { -36907, 10, -4 }, { 8474, 10, -4 }, { 46824, 10, -4 }, { -63697, 10, -4 }, { -62213, 10, -4 }, { -65319, 10, -4 }, { 72569, 10, -4 } }, y { { 50099, 10, -4 }, { -11295, 10, -4 }, { 3881, 10, -3 }, { 1301, 10, -3 }, { -10756, 10, -4 }, { -13018, 10, -4 }, { -26957, 10, -4 }, { -24704, 10, -4 }, { -16065, 10, -4 }, { -12139, 10, -4 }, { -3095, 10, -4 }, { -1181, 10, -4 }, { -18903, 10, -4 }, { -36865, 10, -4 }, { -10575, 10, -4 }, { 12178, 10, -4 }, { 8198, 10, -4 }, { 26907, 10, -4 }, { -27621, 10, -4 }, { -25337, 10, -4 }, { -46572, 10, -4 }, { -44294, 10, -4 }, { 23835, 10, -4 }, { 15256, 10, -4 }, { 11294, 10, -4 }, { 19668, 10, -4 }, { 17498, 10, -4 }, { 8084, 10, -4 }, { 32478, 10, -4 }, { 30308, 10, -4 }, { 37797, 10, -4 }, { -9859, 10, -4 }, { -6183, 10, -4 }, { -9762, 10, -4 }, { -34641, 10, -4 }, { -17612, 10, -4 }, { -873, 10, -4 }, { 10674, 10, -4 }, { 28878, 10, -4 }, { 32551, 10, -4 }, { 2288, 10, -3 }, { -37542, 10, -4 }, { -22945, 10, -4 }, { -28982, 10, -4 }, { -35057, 10, -4 }, { -18907, 10, -4 }, { -26898, 10, -4 }, { -5511, 10, -3 }, { -4155, 10, -3 }, { -50463, 10, -4 }, { -37646, 10, -4 }, { -52854, 10, -4 }, { -48033, 10, -4 }, { 12575, 10, -4 }, { 2729, 10, -4 }, { 15668, 10, -4 }, { 1179, 10, -3 }, { 9539, 10, -4 }, { 1464, 10, -3 }, { 38312, 10, -4 }, { 34452, 10, -4 }, { 40253, 10, -4 }, { 4754, 10, -4 }, { -179, 10, -2 }, { -117, 10, -4 }, { -10485, 10, -4 }, { -20057, 10, -4 } }, z { { 163, 10, -4 }, { -6154, 10, -4 }, { 6533, 10, -4 }, { -15002, 10, -4 }, { 11044, 10, -4 }, { -7248, 10, -4 }, { -69, 10, -4 }, { 2647, 10, -4 }, { -2771, 10, -4 }, { 2789, 10, -4 }, { -2885, 10, -4 }, { -41, 10, -4 }, { -5732, 10, -4 }, { 561, 10, -3 }, { 5904, 10, -4 }, { 1, 10, -3 }, { -594, 10, -3 }, { 412, 10, -4 }, { -18289, 10, -4 }, { 6207, 10, -4 }, { -6322, 10, -4 }, { 18173, 10, -4 }, { 5479, 10, -4 }, { 3209, 10, -4 }, { -863, 10, -4 }, { 11776, 10, -4 }, { -11705, 10, -4 }, { 4555, 10, -4 }, { 11828, 10, -4 }, { -11654, 10, -4 }, { 113, 10, -4 }, { -3731, 10, -4 }, { 1953, 10, -4 }, { -8053, 10, -4 }, { 7525, 10, -4 }, { 13426, 10, -4 }, { 10617, 10, -4 }, { -16487, 10, -4 }, { -10367, 10, -4 }, { 3299, 10, -4 }, { 16417, 10, -4 }, { -16962, 10, -4 }, { -26972, 10, -4 }, { -20596, 10, -4 }, { 8805, 10, -4 }, { 15054, 10, -4 }, { 3936, 10, -4 }, { -4077, 10, -4 }, { -1521, 10, -3 }, { -8842, 10, -4 }, { 26881, 10, -4 }, { 20398, 10, -4 }, { 16903, 10, -4 }, { 13708, 10, -4 }, { 1208, 10, -4 }, { 20997, 10, -4 }, { -2096, 10, -3 }, { 15422, 10, -4 }, { 64, 10, -4 }, { 20987, 10, -4 }, { -20771, 10, -4 }, { 3384, 10, -4 }, { -1884, 10, -3 }, { 2752, 10, -4 }, { 777, 10, -4 }, { -13308, 10, -4 }, { 9287, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0006CECC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 905145, 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 { 66032, 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 { "10305334 12 18190165803451120922", "12403259 226 18125439958508936216", "12422481 6 18196394695002662019", "12788726 201 18337096930788475203", "12925494 130 18339635625605974552", "13140716 1 18121788493325310883", "14347332 77 18412822516495316692", "14790565 3 17763185743939065224", "15001296 14 18266455585057464368", "15042514 8 18191871330362802771", "15439362 3 17688865346407964261", "16112460 7 18198917902964365209", "19591789 44 17908423902310507859", "19958102 18 18335128796026125429", "22311459 1 18411418422993586315", "23559900 14 18266732674313422240", "350125 39 18410857633840880857", "3886686 26 18120060967590710458", "4144715 1 18408892811348220762", "460360 51 18263660484580977114", "508706 21 18339376209554675598", "59755656 215 18410011061115630927" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63752, 10, -2 }, { 1179, 10, -2 }, { 647, 10, -2 }, { 12, 10, -1 }, { 1657, 10, -2 }, { 62, 10, -2 }, { -6, 10, -2 }, { -14, 10, -2 }, { 51, 10, -2 }, { -703, 10, -2 }, { 89, 10, -2 }, { -4, 10, -2 }, { -39, 10, -2 }, { 8, 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 { 1325828, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3667, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 28, 33, 19, 26, 13, 22, 11, 15, 23, 10, 24, 16, 27, 34, 5, 12, 14, 4, 8, 32, 20, 3, 18, 7, 30, 21, 9, 17, 25, 2, 31, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.19", "10 -0.14", "11 0.03", "13 0.14", "14 0.14", "15 0.42", "17 -0.18", "18 0.42", "2 -0.56", "24 -0.29", "25 0.28", "26 -0.15", "27 -0.15", "28 0.06", "29 -0.15", "3 -0.68", "30 -0.15", "31 0.19", "32 0.28", "33 0.66", "38 0.15", "4 -0.68", "5 -0.65", "54 0.15", "56 0.15", "57 0.15", "6 -0.57", "60 0.15", "61 0.15", "62 0.4", "63 0.4", "67 0.5", "7 -0.62", "8 0.17", "9 0.17" } }, { 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 { 11, 10, 0 } }, { 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 { "13", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 13 19 20 hydrophobe", "3 14 21 22 hydrophobe", "3 5 6 33 anion", "6 16 26 27 29 30 31 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 33, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }