PC-Compounds ::= { { id { id cid 10048546 }, 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 }, element { o, o, o, o, n, n, 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, 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, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 12, 14, 11, 38, 13, 39, 15, 41, 12, 16, 18, 18, 19, 16, 25, 20, 22, 45, 20, 25, 27, 28, 50, 12, 13, 17, 33, 14, 34, 15, 35, 36, 37, 19, 21, 40, 20, 42, 23, 43, 44, 24, 46, 47, 26, 28, 48, 27, 29, 30, 49, 31, 51, 32, 52, 32, 53, 54 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, triple, single, double, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 2, top 12, bottom 13, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 5, bottom 11, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 11, bottom 14, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 15, below 35, parity clockwise, 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 }, conformers { { x { { -42179, 10, -4 }, { -47069, 10, -4 }, { -52766, 10, -4 }, { -60623, 10, -4 }, { -19904, 10, -4 }, { -151, 10, -3 }, { -1117, 10, -3 }, { 24777, 10, -4 }, { 12483, 10, -4 }, { 59939, 10, -4 }, { -3726, 10, -3 }, { -33828, 10, -4 }, { -43725, 10, -4 }, { -50968, 10, -4 }, { -53996, 10, -4 }, { -10106, 10, -4 }, { -2591, 10, -3 }, { -14253, 10, -4 }, { 1216, 10, -4 }, { 12825, 10, -4 }, { -16621, 10, -4 }, { 37012, 10, -4 }, { 45171, 10, -4 }, { 48885, 10, -4 }, { 681, 10, -4 }, { 41266, 10, -4 }, { 48461, 10, -4 }, { 60246, 10, -4 }, { 28958, 10, -4 }, { 43945, 10, -4 }, { 24315, 10, -4 }, { 31709, 10, -4 }, { -36432, 10, -4 }, { -36064, 10, -4 }, { -60299, 10, -4 }, { -44834, 10, -4 }, { -60491, 10, -4 }, { -43052, 10, -4 }, { -56644, 10, -4 }, { -19805, 10, -4 }, { -54774, 10, -4 }, { -8359, 10, -4 }, { 42843, 10, -4 }, { 35236, 10, -4 }, { 24636, 10, -4 }, { 39642, 10, -4 }, { 54333, 10, -4 }, { 776, 10, -4 }, { 68554, 10, -4 }, { 67097, 10, -4 }, { 23111, 10, -4 }, { 49695, 10, -4 }, { 14841, 10, -4 }, { 27917, 10, -4 } }, y { { 5151, 10, -4 }, { 196, 10, -3 }, { -22391, 10, -4 }, { -4801, 10, -4 }, { 8249, 10, -4 }, { 3782, 10, -4 }, { 25148, 10, -4 }, { 17992, 10, -4 }, { 29438, 10, -4 }, { -13496, 10, -4 }, { -3368, 10, -4 }, { 7503, 10, -4 }, { -14126, 10, -4 }, { -5823, 10, -4 }, { -13467, 10, -4 }, { 163, 10, -2 }, { -8457, 10, -4 }, { 927, 10, -4 }, { 13375, 10, -4 }, { 20336, 10, -4 }, { -12617, 10, -4 }, { 24866, 10, -4 }, { 1735, 10, -3 }, { 3406, 10, -4 }, { 31251, 10, -4 }, { -8197, 10, -4 }, { -18799, 10, -4 }, { 58, 10, -4 }, { -10914, 10, -4 }, { -32038, 10, -4 }, { -24108, 10, -4 }, { -34492, 10, -4 }, { 17515, 10, -4 }, { -20455, 10, -4 }, { -1604, 10, -4 }, { -16976, 10, -4 }, { -22056, 10, -4 }, { 9437, 10, -4 }, { -28654, 10, -4 }, { -635, 10, -3 }, { 2804, 10, -4 }, { -16296, 10, -4 }, { 25528, 10, -4 }, { 35198, 10, -4 }, { 10992, 10, -4 }, { 16972, 10, -4 }, { 2303, 10, -3 }, { 38606, 10, -4 }, { 5943, 10, -4 }, { -18841, 10, -4 }, { -3001, 10, -4 }, { -40129, 10, -4 }, { -26265, 10, -4 }, { -44666, 10, -4 } }, z { { 10673, 10, -4 }, { -20247, 10, -4 }, { -9759, 10, -4 }, { 29618, 10, -4 }, { 3516, 10, -4 }, { 15299, 10, -4 }, { -11591, 10, -4 }, { 9672, 10, -4 }, { -7374, 10, -4 }, { 9058, 10, -4 }, { -11304, 10, -4 }, { -912, 10, -4 }, { -2671, 10, -4 }, { 7797, 10, -4 }, { 20559, 10, -4 }, { -1564, 10, -4 }, { -19079, 10, -4 }, { 13623, 10, -4 }, { 5872, 10, -4 }, { 2656, 10, -4 }, { -25444, 10, -4 }, { 6783, 10, -4 }, { -3736, 10, -4 }, { 435, 10, -4 }, { -13779, 10, -4 }, { -194, 10, -3 }, { 3612, 10, -4 }, { 7147, 10, -4 }, { -8237, 10, -4 }, { 318, 10, -3 }, { -8745, 10, -4 }, { -3118, 10, -4 }, { -4562, 10, -4 }, { 2, 10, -1 }, { 3838, 10, -4 }, { 25418, 10, -4 }, { 18651, 10, -4 }, { -25, 10, -1 }, { -3418, 10, -4 }, { 19384, 10, -4 }, { 31211, 10, -4 }, { -31064, 10, -4 }, { 16051, 10, -4 }, { 3575, 10, -4 }, { 17006, 10, -4 }, { -13207, 10, -4 }, { -5805, 10, -4 }, { -21753, 10, -4 }, { 10783, 10, -4 }, { 13785, 10, -4 }, { -12823, 10, -4 }, { 7557, 10, -4 }, { -13615, 10, -4 }, { -3634, 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 "0099542200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 702017, 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 { 102213, 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 { "12166972 35 16515411763595075678", "12422481 6 18059023774218227231", "12596602 18 16558746849771900944", "12633257 1 17275383230908612365", "13150687 139 18044117842075513740", "1361 2 18193554691413488064", "13782708 43 17313108600508278043", "14068700 675 16054594414707363319", "14840074 17 18273498987456183982", "15297060 5 16702306776013162310", "15361156 5 18043550325833078556", "15537594 2 18273217516990653398", "15799311 1 18270130122510023827", "16110190 28 18131071519638195855", "17857418 61 18059848471920762228", "19301679 30 18335994129347788201", "20511986 3 17702928314690084300", "20567600 247 18270674393687552447", "20764821 26 18191868035933398318", "21033650 10 16009308695448896916", "21421861 104 17988657297488240728", "24771750 20 16521057953172768316", "3459 39 15697457524594167083", "3680242 22 18273216378872247086", "392239 28 18411417323534732198", "46194498 28 17168427185324125508", "463206 1 18270956964054795470", "469060 322 18267839797329875430" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60518, 10, -2 }, { 1431, 10, -2 }, { 358, 10, -2 }, { 191, 10, -2 }, { 194, 10, -2 }, { 3, 10, -2 }, { 8, 10, -2 }, { 794, 10, -2 }, { 499, 10, -2 }, { -39, 10, -1 }, { -81, 10, -2 }, { 347, 10, -2 }, { 37, 10, -2 }, { 23, 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 { 1338191, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3204, 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, 62, 320, 297, 179, 292, 191, 54, 105, 228, 88, 181, 235, 283, 186, 2, 269, 222, 240, 311, 17, 298, 113, 266, 306, 308, 281, 81, 197, 148, 305, 260, 195, 268, 256, 26, 303, 229, 87, 280, 324, 211, 6, 71, 47, 123, 99, 177, 212, 118, 166, 304, 315, 248, 210, 255, 174, 127, 164, 250, 20, 46, 282, 187, 239, 114, 23, 258, 219, 31, 16, 85, 104, 143, 234, 245, 221, 236, 92, 32, 273, 74, 41, 59, 276, 68, 301, 133, 242, 146, 35, 309, 238, 126, 277, 80, 107, 141, 178, 13, 199, 182, 223, 172, 156, 275, 267, 244, 67, 318, 130, 249, 3, 19, 55, 110, 325, 138, 241, 251, 215, 86, 264, 237, 151, 43, 259, 180, 48, 14, 314, 120, 40, 78, 52, 34, 163, 112, 150, 96, 155, 116, 27, 154, 45, 272, 225, 169, 216, 208, 290, 60, 300, 203, 204, 29, 194, 217, 279, 72, 100, 270, 51, 57, 205, 95, 66, 129, 171, 149, 288, 39, 176, 132, 316, 30, 109, 173, 213, 302, 189, 254, 77, 50, 190, 73, 140, 296, 224, 79, 247, 134, 294, 161, 15, 33, 158, 153, 94, 122, 307, 193, 168, 108, 37, 293, 170, 295, 226, 323, 119, 76, 321, 185, 326, 18, 7, 271, 56, 21, 136, 232, 70, 157, 61, 101, 299, 93, 103, 257, 261, 162, 175, 322, 137, 117, 284, 125, 287, 89, 58, 9, 142, 218, 160, 64, 286, 135, 106, 252, 192, 198, 253, 167, 49, 289, 285, 209, 44, 220, 91, 5, 25, 12, 139, 206, 184, 124, 111, 115, 246, 319, 214, 291, 97, 38, 42, 202, 207, 233, 152, 317, 265, 313, 128, 98, 83, 274, 121, 227, 262, 53, 201, 200, 10, 243, 131, 310, 36, 69, 312, 102, 63, 11, 145, 90, 196, 159, 22, 230, 144, 183, 147, 65, 24, 28, 165, 4, 278, 263, 188, 82, 84, 8, 231, 75 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.56", "10 0.03", "11 0.48", "12 0.54", "13 0.28", "14 0.28", "15 0.28", "16 0.11", "17 -0.2", "18 0.04", "19 0.23", "2 -0.68", "20 0.41", "21 -0.18", "22 0.37", "23 0.18", "24 -0.18", "25 0.47", "27 -0.15", "28 -0.3", "29 -0.15", "3 -0.68", "30 -0.15", "31 -0.15", "32 -0.15", "38 0.4", "39 0.4", "4 -0.68", "40 0.15", "41 0.4", "42 0.18", "45 0.4", "48 0.15", "49 0.15", "5 0.05", "50 0.27", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.57", "7 -0.57", "8 -0.87", "9 -0.62" } }, { 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 { 7, 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 { "20", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 2 donor", "1 21 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 8 cation", "1 8 donor", "3 5 6 18 cation", "3 5 7 16 cation", "3 7 9 25 cation", "5 1 11 12 13 14 rings", "5 10 24 26 27 28 rings", "5 5 6 16 18 19 rings", "6 26 27 29 30 31 32 rings", "6 7 9 16 19 20 25 rings" } } }, count { heavy-atom 32, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }