PC-Compound ::= { id { id cid 1156389 }, 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 }, element { cl, s, o, o, 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, 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, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 11, 11, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 28, 29, 29, 29 }, aid2 { 27, 12, 15, 19, 28, 10, 12, 13, 11, 14, 32, 8, 10, 12, 16, 19, 41, 11, 30, 31, 33, 34, 35, 17, 18, 19, 36, 37, 21, 22, 25, 38, 26, 39, 21, 23, 28, 40, 24, 42, 24, 43, 44, 27, 45, 27, 46, 29, 47, 48, 49 }, order { single, single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, 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 }, conformers { { x { { -36543, 10, -4 }, { 42928, 10, -4 }, { 16278, 10, -4 }, { -41177, 10, -4 }, { 31474, 10, -4 }, { 6331, 10, -4 }, { 26527, 10, -4 }, { 32481, 10, -4 }, { 7509, 10, -4 }, { 26016, 10, -4 }, { 20503, 10, -4 }, { 35179, 10, -4 }, { 32756, 10, -4 }, { -3641, 10, -4 }, { 30941, 10, -4 }, { -5906, 10, -4 }, { -1383, 10, -4 }, { -1648, 10, -3 }, { 1754, 10, -3 }, { -24172, 10, -4 }, { -10758, 10, -4 }, { -14467, 10, -4 }, { -32734, 10, -4 }, { -27881, 10, -4 }, { -11484, 10, -4 }, { -26581, 10, -4 }, { -24082, 10, -4 }, { -29236, 10, -4 }, { -19937, 10, -4 }, { 26026, 10, -4 }, { 22408, 10, -4 }, { 3979, 10, -4 }, { 33075, 10, -4 }, { 41945, 10, -4 }, { 24084, 10, -4 }, { 34164, 10, -4 }, { 30435, 10, -4 }, { 8171, 10, -4 }, { -18613, 10, -4 }, { -4401, 10, -4 }, { 10212, 10, -4 }, { -10823, 10, -4 }, { -4322, 10, -3 }, { -34545, 10, -4 }, { -9413, 10, -4 }, { -3636, 10, -3 }, { -15987, 10, -4 }, { -11887, 10, -4 }, { -25625, 10, -4 } }, y { { -33892, 10, -4 }, { 16355, 10, -4 }, { 31198, 10, -4 }, { 258, 10, -2 }, { -3684, 10, -4 }, { -22592, 10, -4 }, { -18577, 10, -4 }, { -7785, 10, -4 }, { 17809, 10, -4 }, { -1593, 10, -3 }, { -24536, 10, -4 }, { 645, 10, -4 }, { 2752, 10, -4 }, { -25221, 10, -4 }, { 24156, 10, -4 }, { 1632, 10, -3 }, { -3372, 10, -3 }, { -19512, 10, -4 }, { 24837, 10, -4 }, { 20778, 10, -4 }, { 22266, 10, -4 }, { 8886, 10, -4 }, { 13345, 10, -4 }, { 7398, 10, -4 }, { -36384, 10, -4 }, { -22174, 10, -4 }, { -3061, 10, -3 }, { 26963, 10, -4 }, { 35106, 10, -4 }, { -22991, 10, -4 }, { -35064, 10, -4 }, { -16799, 10, -4 }, { 13599, 10, -4 }, { -837, 10, -4 }, { 309, 10, -4 }, { 34362, 10, -4 }, { 18621, 10, -4 }, { -38647, 10, -4 }, { -12895, 10, -4 }, { 28045, 10, -4 }, { 13114, 10, -4 }, { 4182, 10, -4 }, { 12027, 10, -4 }, { 1604, 10, -4 }, { -43014, 10, -4 }, { -17635, 10, -4 }, { 43707, 10, -4 }, { 28793, 10, -4 }, { 38888, 10, -4 } }, z { { -18999, 10, -4 }, { -533, 10, -3 }, { 1028, 10, -4 }, { 18027, 10, -4 }, { 9135, 10, -4 }, { 20242, 10, -4 }, { -6114, 10, -4 }, { -12334, 10, -4 }, { -16233, 10, -4 }, { 6746, 10, -4 }, { 17369, 10, -4 }, { -2974, 10, -4 }, { 22004, 10, -4 }, { 11114, 10, -4 }, { -16412, 10, -4 }, { -12698, 10, -4 }, { 72, 10, -4 }, { 12475, 10, -4 }, { -9406, 10, -4 }, { 2472, 10, -4 }, { -1052, 10, -4 }, { -20822, 10, -4 }, { -5651, 10, -4 }, { -17299, 10, -4 }, { -9172, 10, -4 }, { 3232, 10, -4 }, { -7592, 10, -4 }, { 1462, 10, -3 }, { 23553, 10, -4 }, { 26718, 10, -4 }, { 14943, 10, -4 }, { 28231, 10, -4 }, { 20828, 10, -4 }, { 26703, 10, -4 }, { 28187, 10, -4 }, { -18691, 10, -4 }, { -25832, 10, -4 }, { -1479, 10, -4 }, { 20845, 10, -4 }, { 5449, 10, -4 }, { -24846, 10, -4 }, { -29919, 10, -4 }, { -3114, 10, -4 }, { -23621, 10, -4 }, { -17534, 10, -4 }, { 4608, 10, -4 }, { 18085, 10, -4 }, { 27405, 10, -4 }, { 32109, 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 "0011A52500000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 785808, 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 { 53331, 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 { "10708813 3 18334864883186330129", "11513181 2 18271538562450917878", "12156800 1 13565363886249443590", "12422481 6 18117589308764704427", "12539773 59 17912331309227561509", "12788726 201 18194684997333667095", "13122387 1 18189046500001211612", "13512321 179 12336810051970849854", "14081887 123 18269541905242524256", "14117953 113 17471264289988138295", "14931854 50 18044363061924808966", "17093844 170 17538830786948306212", "20737093 15 17689951759392518557", "20764821 26 18268417117558437392", "20905425 154 17830167261968360830", "238 59 17537409865632114095", "3027735 51 18044369667763415591", "3052486 1 18187351165362797034", "35225 105 17914367695009438769", "392239 28 17838055162887319072", "463206 1 17690843788500558599", "469060 322 16805615805820645191", "6287921 2 17695066600783504179", "6438718 38 18409460193011084842" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56588, 10, -2 }, { 705, 10, -2 }, { 57, 10, -1 }, { 231, 10, -2 }, { 318, 10, -2 }, { 26, 10, -2 }, { 55, 10, -2 }, { -8, 10, -2 }, { -141, 10, -2 }, { -426, 10, -2 }, { 164, 10, -2 }, { -45, 10, -2 }, { 76, 10, -2 }, { -298, 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 { 1184726, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3227, 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 { 6, 37, 363, 216, 100, 310, 26, 141, 194, 283, 104, 325, 308, 365, 60, 362, 271, 370, 197, 5, 285, 103, 122, 77, 142, 41, 186, 361, 210, 254, 52, 263, 262, 105, 321, 369, 337, 203, 132, 368, 309, 147, 72, 28, 248, 46, 306, 350, 179, 51, 106, 290, 196, 330, 154, 213, 111, 120, 160, 155, 118, 354, 366, 4, 7, 202, 93, 339, 71, 68, 367, 3, 251, 80, 296, 327, 97, 85, 58, 63, 245, 36, 156, 236, 180, 340, 185, 206, 240, 12, 130, 101, 241, 59, 164, 168, 64, 193, 258, 225, 2, 61, 112, 348, 253, 139, 9, 298, 31, 109, 78, 249, 188, 329, 357, 315, 67, 282, 123, 144, 73, 218, 134, 57, 182, 297, 333, 287, 302, 300, 212, 331, 1, 35, 311, 208, 238, 242, 246, 267, 200, 255, 136, 69, 222, 8, 277, 177, 198, 173, 281, 274, 47, 201, 166, 76, 247, 53, 276, 172, 273, 217, 143, 102, 341, 161, 29, 74, 301, 335, 272, 127, 25, 313, 113, 338, 115, 99, 356, 192, 199, 342, 332, 55, 126, 295, 140, 119, 261, 82, 231, 279, 21, 204, 125, 355, 178, 286, 189, 360, 131, 79, 165, 42, 353, 244, 347, 110, 95, 48, 135, 349, 86, 207, 32, 230, 221, 152, 265, 228, 183, 345, 299, 11, 81, 243, 214, 34, 169, 250, 195, 252, 220, 292, 284, 174, 224, 91, 149, 16, 18, 153, 50, 346, 239, 234, 159, 62, 98, 320, 268, 191, 190, 318, 167, 288, 227, 278, 116, 49, 23, 326, 314, 323, 235, 223, 280, 129, 344, 162, 343, 232, 322, 226, 108, 94, 358, 184, 305, 75, 328, 96, 30, 90, 304, 289, 319, 256, 211, 163, 233, 88, 307, 294, 266, 27, 317, 257, 107, 158, 175, 303, 293, 260, 336, 215, 259, 24, 148, 17, 270, 117, 65, 205, 352, 10, 66, 209, 187, 114, 13, 54, 351, 20, 92, 275, 70, 22, 137, 264, 124, 359, 219, 40, 334, 87, 291, 84, 138, 364, 146, 312, 89, 38, 39, 121, 324, 151, 157, 15, 43, 33, 14, 83, 45, 176, 229, 44, 145, 19, 316, 150, 269, 181, 237, 56, 171, 133, 170, 128 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "39", "1 -0.18", "10 0.01", "11 0.55", "12 0.24", "13 0.26", "14 0.1", "15 0.29", "16 0.12", "17 -0.15", "18 -0.15", "19 0.57", "2 -0.29", "20 0.09", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.18", "28 0.42", "29 0.06", "3 -0.57", "32 0.4", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 0.05", "6 -0.87", "7 -0.34", "8 -0.34", "9 -0.55" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "10", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "1 6 donor", "1 9 donor", "3 5 7 10 cation", "3 5 8 12 cation", "5 5 7 8 10 12 rings", "6 14 17 18 25 26 27 rings", "6 16 20 21 22 23 24 rings" } } }, count { heavy-atom 29, 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 4 } }