PC-Compounds ::= { { id { id cid 5957 }, 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 }, element { p, p, p, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 9, 12, 14, 15, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 29, 31 }, aid2 { 7, 8, 9, 10, 8, 11, 12, 13, 11, 14, 15, 16, 24, 25, 22, 38, 23, 39, 26, 44, 45, 46, 47, 24, 27, 28, 28, 29, 27, 31, 30, 31, 30, 42, 43, 23, 24, 32, 25, 33, 34, 26, 35, 36, 37, 29, 40, 30, 41 }, order { single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 22, above 5, top 24, bottom 23, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 6, top 22, bottom 25, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 4, top 17, bottom 22, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 4, top 23, bottom 26, 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 }, conformers { { x { { 24265, 10, -4 }, { 39689, 10, -4 }, { 22747, 10, -4 }, { -10178, 10, -4 }, { -43652, 10, -4 }, { -25758, 10, -4 }, { 13208, 10, -4 }, { 37219, 10, -4 }, { 28767, 10, -4 }, { 19724, 10, -4 }, { 27556, 10, -4 }, { 35653, 10, -4 }, { 53343, 10, -4 }, { 17777, 10, -4 }, { 8978, 10, -4 }, { 33046, 10, -4 }, { -26388, 10, -4 }, { -36007, 10, -4 }, { -7069, 10, -4 }, { -682, 10, -3 }, { -23836, 10, -4 }, { -29897, 10, -4 }, { -2123, 10, -3 }, { -24294, 10, -4 }, { -7601, 10, -4 }, { 836, 10, -4 }, { -1841, 10, -3 }, { -36828, 10, -4 }, { -24541, 10, -4 }, { -18319, 10, -4 }, { -1981, 10, -4 }, { -28499, 10, -4 }, { -21212, 10, -4 }, { -28607, 10, -4 }, { -1966, 10, -4 }, { -4109, 10, -4 }, { 2771, 10, -4 }, { -44943, 10, -4 }, { -34307, 10, -4 }, { -44692, 10, -4 }, { 7256, 10, -4 }, { -32418, 10, -4 }, { -1913, 10, -3 }, { 23128, 10, -4 }, { 42015, 10, -4 }, { 15146, 10, -4 }, { 4457, 10, -4 } }, y { { -16857, 10, -4 }, { 2041, 10, -4 }, { 1303, 10, -3 }, { -13778, 10, -4 }, { -23641, 10, -4 }, { -39668, 10, -4 }, { -19591, 10, -4 }, { -1149, 10, -3 }, { -31624, 10, -4 }, { -782, 10, -3 }, { 2051, 10, -4 }, { 1383, 10, -3 }, { 3384, 10, -4 }, { 2534, 10, -3 }, { 6865, 10, -4 }, { 16552, 10, -4 }, { 2831, 10, -4 }, { 22916, 10, -4 }, { 6511, 10, -4 }, { 29223, 10, -4 }, { 45242, 10, -4 }, { -21242, 10, -4 }, { -33336, 10, -4 }, { -11072, 10, -4 }, { -27011, 10, -4 }, { -25627, 10, -4 }, { 1032, 10, -3 }, { 10847, 10, -4 }, { 22726, 10, -4 }, { 32377, 10, -4 }, { 16671, 10, -4 }, { -17973, 10, -4 }, { -40831, 10, -4 }, { -12132, 10, -4 }, { -32397, 10, -4 }, { -19406, 10, -4 }, { -35479, 10, -4 }, { -25765, 10, -4 }, { -43847, 10, -4 }, { 7349, 10, -4 }, { 14585, 10, -4 }, { 47619, 10, -4 }, { 5208, 10, -3 }, { -36443, 10, -4 }, { 16396, 10, -4 }, { 33749, 10, -4 }, { 11452, 10, -4 } }, z { { -16031, 10, -4 }, { 446, 10, -4 }, { 21955, 10, -4 }, { 9927, 10, -4 }, { 1309, 10, -4 }, { 14015, 10, -4 }, { -4537, 10, -4 }, { -8007, 10, -4 }, { -2087, 10, -3 }, { -27124, 10, -4 }, { 11116, 10, -4 }, { -9853, 10, -4 }, { 6516, 10, -4 }, { 12735, 10, -4 }, { 27749, 10, -4 }, { 32283, 10, -4 }, { 4989, 10, -4 }, { 3624, 10, -4 }, { -9276, 10, -4 }, { -18204, 10, -4 }, { -13048, 10, -4 }, { -859, 10, -4 }, { 2049, 10, -4 }, { 8967, 10, -4 }, { 4686, 10, -4 }, { -7909, 10, -4 }, { -3205, 10, -4 }, { 8822, 10, -4 }, { -3915, 10, -4 }, { -11771, 10, -4 }, { -1658, 10, -3 }, { -11228, 10, -4 }, { -5917, 10, -4 }, { 18999, 10, -4 }, { 12389, 10, -4 }, { -15424, 10, -4 }, { -12272, 10, -4 }, { 10706, 10, -4 }, { 12014, 10, -4 }, { 15371, 10, -4 }, { -21836, 10, -4 }, { -8261, 10, -4 }, { -18817, 10, -4 }, { -27289, 10, -4 }, { -16863, 10, -4 }, { 17047, 10, -4 }, { 35146, 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 "0000174500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -77923, 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 { 107256, 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 { "10165383 225 18267875973322899545", "11370993 70 18118967983875308820", "12553582 1 17974040463134014639", "12633257 1 18413105039686543552", "12788726 201 18041292061449606156", "13402501 40 18272371966631441986", "14081887 123 18409459063228613838", "14251757 17 18123759647285996380", "15840311 113 17630916905401472395", "20600515 1 17536280946373830803", "23536364 44 16973667048516708782", "23557571 272 18336545018542457451", "23559900 14 18196095666700320797", "238 59 17559368332704542436", "3052486 1 18187368735383239687", "3187 122 18192423293536770891", "35225 105 17389064972393841836", "3524813 1 18049737225531688431", "484985 159 16452283273363537266", "508706 21 18411419497062120486", "57091435 65 17255691213878085379", "81228 2 18336272331369404483" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54831, 10, -2 }, { 742, 10, -2 }, { 505, 10, -2 }, { 235, 10, -2 }, { 459, 10, -2 }, { 25, 10, -2 }, { -75, 10, -2 }, { -25, 10, -2 }, { -126, 10, -2 }, { -447, 10, -2 }, { 123, 10, -2 }, { 235, 10, -2 }, { -89, 10, -2 }, { 326, 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 { 1118922, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3197, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 363, 371, 150, 186, 228, 353, 202, 110, 165, 23, 99, 344, 38, 131, 303, 112, 182, 48, 244, 101, 62, 92, 18, 367, 316, 216, 127, 121, 358, 52, 111, 125, 74, 355, 330, 19, 124, 373, 236, 290, 169, 276, 302, 340, 222, 181, 130, 288, 297, 280, 60, 178, 86, 376, 374, 278, 337, 76, 163, 378, 180, 283, 22, 122, 95, 106, 263, 192, 343, 152, 145, 80, 20, 53, 309, 251, 34, 218, 123, 67, 174, 49, 128, 69, 120, 257, 266, 370, 313, 305, 33, 328, 144, 347, 107, 15, 226, 304, 291, 345, 254, 235, 385, 109, 190, 348, 284, 281, 66, 41, 55, 279, 30, 229, 300, 248, 327, 155, 133, 167, 47, 187, 252, 308, 98, 239, 57, 94, 245, 237, 306, 156, 40, 204, 197, 282, 25, 65, 372, 200, 116, 196, 250, 88, 149, 142, 213, 223, 369, 231, 170, 72, 264, 126, 232, 289, 93, 151, 366, 5, 269, 238, 29, 114, 138, 58, 45, 43, 346, 388, 359, 17, 157, 89, 220, 224, 335, 7, 176, 97, 286, 311, 6, 392, 9, 177, 147, 331, 134, 90, 338, 271, 324, 158, 312, 352, 319, 4, 307, 162, 84, 205, 132, 261, 242, 28, 75, 221, 26, 315, 323, 141, 143, 193, 172, 364, 27, 77, 36, 377, 161, 285, 104, 240, 203, 267, 393, 46, 379, 241, 63, 135, 265, 137, 349, 386, 12, 61, 198, 35, 194, 119, 159, 209, 103, 3, 191, 217, 146, 129, 294, 391, 50, 199, 356, 160, 354, 292, 44, 351, 360, 56, 256, 81, 260, 336, 255, 341, 381, 70, 8, 115, 73, 21, 184, 233, 14, 166, 10, 310, 243, 287, 320, 183, 54, 39, 299, 219, 274, 71, 277, 140, 332, 230, 2, 227, 362, 105, 339, 175, 37, 208, 334, 31, 42, 108, 273, 298, 296, 342, 85, 321, 82, 24, 380, 249, 64, 195, 91, 375, 51, 148, 211, 357, 270, 390, 136, 272, 325, 259, 214, 13, 322, 275, 225, 301, 382, 102, 246, 117, 32, 247, 16, 295, 333, 96, 361, 368, 79, 234, 383, 389, 118, 113, 384, 164, 201, 59, 215, 262, 387, 268, 78, 139, 185, 206, 168, 189, 100, 258, 83, 154, 350, 68, 293, 318, 87, 153, 179, 207, 326, 173, 210, 314, 212, 11, 171, 317, 188, 253, 394, 329, 365 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 1.51", "10 -0.7", "11 -0.54", "12 -0.77", "13 -0.7", "14 -0.77", "15 -0.77", "16 -0.7", "17 0.05", "18 -0.57", "19 -0.57", "2 1.51", "20 -0.62", "21 -0.9", "22 0.28", "23 0.28", "24 0.54", "25 0.28", "26 0.28", "27 0.11", "28 0.04", "29 0.23", "3 1.51", "30 0.41", "31 0.47", "38 0.4", "39 0.4", "4 -0.56", "40 0.15", "41 0.15", "42 0.4", "43 0.4", "44 0.5", "45 0.5", "46 0.5", "47 0.5", "5 -0.68", "6 -0.68", "7 -0.55", "8 -0.54", "9 -0.77" } }, { 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 { 9, 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 { "21", "1 10 acceptor", "1 12 acceptor", "1 13 acceptor", "1 14 acceptor", "1 15 acceptor", "1 16 acceptor", "1 21 cation", "1 21 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 9 acceptor", "3 17 18 28 cation", "3 17 19 27 cation", "3 19 20 31 cation", "4 3 14 15 16 anion", "5 17 18 27 28 29 rings", "5 4 22 23 24 25 rings", "6 19 20 27 29 30 31 rings" } } }, count { heavy-atom 31, 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 } } }