PC-Compounds ::= { { id { id cid 10202136 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 15, 15, 15, 16, 16, 16, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 11, 17, 12, 18, 13, 41, 14, 42, 13, 14, 23, 29, 24, 30, 17, 18, 12, 13, 31, 14, 32, 17, 19, 21, 18, 20, 22, 23, 33, 24, 34, 25, 35, 26, 36, 27, 28, 27, 37, 28, 38, 39, 40, 43, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 12, bottom 13, below 31, parity any, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 14, below 32, 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 }, conformers { { x { { 10092, 10, -4 }, { -15687, 10, -4 }, { -8678, 10, -4 }, { -4831, 10, -4 }, { 2375, 10, -4 }, { -9635, 10, -4 }, { 29045, 10, -4 }, { -16689, 10, -4 }, { 2856, 10, -3 }, { -37332, 10, -4 }, { 1522, 10, -4 }, { -10945, 10, -4 }, { -1438, 10, -4 }, { -8372, 10, -4 }, { 31241, 10, -4 }, { -32818, 10, -4 }, { 23426, 10, -4 }, { -29154, 10, -4 }, { 26413, 10, -4 }, { -2291, 10, -3 }, { 43411, 10, -4 }, { -4617, 10, -3 }, { 33754, 10, -4 }, { -26355, 10, -4 }, { 50754, 10, -4 }, { -49615, 10, -4 }, { 45924, 10, -4 }, { -39707, 10, -4 }, { 37061, 10, -4 }, { -3242, 10, -4 }, { 6611, 10, -4 }, { -186, 10, -2 }, { 17, 10, -1 }, { -12612, 10, -4 }, { 47295, 10, -4 }, { -54038, 10, -4 }, { 60225, 10, -4 }, { -60011, 10, -4 }, { 5213, 10, -3 }, { -42451, 10, -4 }, { -10462, 10, -4 }, { -336, 10, -3 }, { 31808, 10, -4 }, { 46764, 10, -4 }, { 38074, 10, -4 }, { 3103, 10, -4 }, { 117, 10, -4 }, { -1872, 10, -4 } }, y { { 14036, 10, -4 }, { 9564, 10, -4 }, { 39132, 10, -4 }, { 37121, 10, -4 }, { 20675, 10, -4 }, { 155, 10, -2 }, { -28783, 10, -4 }, { -37656, 10, -4 }, { 27492, 10, -4 }, { 162, 10, -2 }, { 25356, 10, -4 }, { 22614, 10, -4 }, { 27815, 10, -4 }, { 24475, 10, -4 }, { 3957, 10, -4 }, { -6342, 10, -4 }, { 16538, 10, -4 }, { 7687, 10, -4 }, { -663, 10, -3 }, { -15518, 10, -4 }, { 2726, 10, -4 }, { -10346, 10, -4 }, { -18449, 10, -4 }, { -28699, 10, -4 }, { -9093, 10, -4 }, { -23526, 10, -4 }, { -1968, 10, -3 }, { -32702, 10, -4 }, { -40572, 10, -4 }, { -32894, 10, -4 }, { 34329, 10, -4 }, { 30029, 10, -4 }, { -585, 10, -3 }, { -12176, 10, -4 }, { 10872, 10, -4 }, { -3353, 10, -4 }, { -10045, 10, -4 }, { -26645, 10, -4 }, { -28569, 10, -4 }, { -42956, 10, -4 }, { 40727, 10, -4 }, { 38078, 10, -4 }, { -47743, 10, -4 }, { -38619, 10, -4 }, { -45228, 10, -4 }, { -41336, 10, -4 }, { -29659, 10, -4 }, { -25138, 10, -4 } }, z { { -2132, 10, -4 }, { 2586, 10, -4 }, { -19662, 10, -4 }, { 23646, 10, -4 }, { -26882, 10, -4 }, { 28538, 10, -4 }, { 13984, 10, -4 }, { -9459, 10, -4 }, { -4918, 10, -4 }, { 6758, 10, -4 }, { -3003, 10, -4 }, { 5422, 10, -4 }, { -17699, 10, -4 }, { 20294, 10, -4 }, { -2197, 10, -4 }, { 433, 10, -4 }, { -3255, 10, -4 }, { 3629, 10, -4 }, { 5494, 10, -4 }, { -3058, 10, -4 }, { -8901, 10, -4 }, { 929, 10, -4 }, { 648, 10, -3 }, { -6053, 10, -4 }, { -7914, 10, -4 }, { -2067, 10, -4 }, { -224, 10, -4 }, { -5557, 10, -4 }, { 14555, 10, -4 }, { -977, 10, -3 }, { 749, 10, -4 }, { 2763, 10, -4 }, { 10884, 10, -4 }, { -3372, 10, -4 }, { -14958, 10, -4 }, { 3627, 10, -4 }, { -13145, 10, -4 }, { -1681, 10, -4 }, { 106, 10, -4 }, { -7879, 10, -4 }, { -29175, 10, -4 }, { 33297, 10, -4 }, { 20948, 10, -4 }, { 19244, 10, -4 }, { 4693, 10, -4 }, { -12663, 10, -4 }, { 141, 10, -4 }, { -17382, 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 "009BAC1800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 909683, 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 { 61022, 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 { "10928967 22 17974868167973078610", "11513181 2 17774728541429687055", "11552529 35 18269556031696123912", "12156800 1 16960635808423351095", "12788726 201 18202013117784108490", "13631057 29 18412827989074617518", "14117953 113 17762332518340875511", "14840074 17 18118144496842114221", "15968369 26 16610522036048731239", "19319366 153 17761214714368303495", "20602899 9 17833535813319520397", "20764821 26 17040636089782540430", "20775530 9 18412820317598745903", "21033648 29 14547921476276469715", "23559900 14 17622440963071952017", "3027735 51 17980183202754522261", "46194498 28 17170666968066872741", "463206 1 18123758813661901771", "469060 322 17967248694220859780", "66674814 147 17897158242201350074" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55869, 10, -2 }, { 928, 10, -2 }, { 587, 10, -2 }, { 185, 10, -2 }, { 161, 10, -2 }, { 81, 10, -2 }, { -47, 10, -2 }, { 904, 10, -2 }, { 38, 10, -2 }, { -58, 10, -2 }, { -5, 10, -2 }, { 14, 10, -2 }, { -176, 10, -2 }, { -247, 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 { 1188496, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3082, 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, 290, 286, 22, 244, 318, 39, 268, 297, 294, 292, 44, 288, 130, 331, 327, 216, 154, 245, 149, 58, 320, 260, 204, 14, 107, 34, 339, 173, 70, 329, 250, 211, 295, 67, 123, 129, 56, 273, 233, 234, 300, 241, 134, 32, 271, 109, 336, 305, 301, 220, 261, 150, 285, 93, 256, 168, 328, 237, 314, 296, 153, 298, 202, 265, 190, 114, 127, 87, 41, 272, 194, 307, 184, 231, 258, 162, 212, 264, 337, 236, 102, 230, 110, 50, 282, 283, 325, 122, 304, 120, 310, 158, 181, 55, 274, 223, 251, 165, 160, 128, 193, 222, 54, 95, 3, 191, 133, 45, 332, 13, 253, 113, 330, 257, 340, 289, 205, 266, 219, 121, 167, 221, 65, 136, 68, 226, 66, 135, 103, 280, 299, 15, 198, 79, 269, 267, 338, 316, 92, 291, 186, 321, 235, 2, 284, 319, 326, 229, 334, 8, 72, 155, 262, 249, 142, 293, 177, 62, 232, 303, 217, 176, 278, 138, 157, 242, 306, 132, 254, 302, 90, 116, 238, 275, 208, 180, 308, 5, 51, 105, 243, 263, 323, 287, 171, 172, 277, 199, 80, 111, 276, 144, 94, 324, 246, 312, 322, 214, 64, 228, 182, 170, 119, 169, 174, 207, 317, 200, 195, 75, 19, 279, 218, 60, 248, 161, 189, 98, 83, 137, 141, 145, 152, 335, 209, 148, 85, 24, 239, 147, 91, 82, 104, 187, 61, 97, 48, 125, 12, 49, 270, 42, 37, 188, 77, 143, 73, 210, 88, 23, 259, 101, 46, 78, 53, 47, 164, 252, 333, 112, 76, 38, 117, 201, 124, 63, 175, 315, 106, 183, 7, 59, 224, 185, 57, 215, 99, 240, 86, 74, 28, 30, 213, 311, 203, 131, 84, 96, 29, 27, 126, 179, 151, 159, 146, 313, 52, 69, 108, 25, 196, 11, 156, 26, 40, 118, 10, 139, 6, 33, 309, 100, 163, 206, 18, 225, 17, 192, 9, 35, 197, 255, 16, 178, 89, 43, 227, 81, 31, 71, 247, 166, 281, 140, 4, 20, 115, 36, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.43", "10 -0.57", "11 0.34", "12 0.34", "13 0.66", "14 0.66", "15 0.09", "16 0.09", "17 0.63", "18 0.63", "19 -0.15", "2 -0.43", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 0.08", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.65", "30 0.28", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.5", "42 0.5", "5 -0.57", "6 -0.57", "7 -0.36", "8 -0.36", "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 { 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 { "12", "1 10 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 3 5 13 anion", "3 4 6 14 anion", "6 15 19 21 23 25 27 rings", "6 16 20 22 24 26 28 rings" } } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }