PC-Compounds ::= { { id { id cid 6022 }, 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 }, element { p, p, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 8, 10, 11, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 25, 27 }, aid2 { 6, 7, 8, 9, 7, 10, 11, 12, 20, 21, 18, 34, 19, 35, 22, 40, 41, 42, 20, 23, 24, 24, 25, 23, 27, 26, 27, 26, 38, 39, 19, 20, 28, 21, 29, 30, 22, 31, 32, 33, 25, 36, 26, 37 }, order { single, single, single, double, single, single, single, double, 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 18, above 4, top 20, bottom 19, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 5, top 18, bottom 21, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 3, top 13, bottom 18, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 3, top 19, bottom 22, below 31, 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 }, conformers { { x { { -3031, 10, -3 }, { -38752, 10, -4 }, { 12372, 10, -4 }, { 33274, 10, -4 }, { 22049, 10, -4 }, { -15662, 10, -4 }, { -28145, 10, -4 }, { -38812, 10, -4 }, { -36735, 10, -4 }, { -2961, 10, -3 }, { -47324, 10, -4 }, { -46815, 10, -4 }, { 26465, 10, -4 }, { 37755, 10, -4 }, { 3757, 10, -4 }, { 3453, 10, -4 }, { 23456, 10, -4 }, { 2131, 10, -3 }, { 13259, 10, -4 }, { 24014, 10, -4 }, { 4758, 10, -4 }, { -8591, 10, -4 }, { 17085, 10, -4 }, { 38723, 10, -4 }, { 24285, 10, -4 }, { 16969, 10, -4 }, { -2229, 10, -4 }, { 15324, 10, -4 }, { 7585, 10, -4 }, { 32685, 10, -4 }, { 3102, 10, -4 }, { -7205, 10, -4 }, { -14498, 10, -4 }, { 38263, 10, -4 }, { 16543, 10, -4 }, { 47952, 10, -4 }, { -1302, 10, -3 }, { 33541, 10, -4 }, { 17921, 10, -4 }, { -42591, 10, -4 }, { -33647, 10, -4 }, { -5505, 10, -3 } }, y { { 10308, 10, -4 }, { -11051, 10, -4 }, { 16709, 10, -4 }, { 23717, 10, -4 }, { 4275, 10, -3 }, { 16947, 10, -4 }, { -1382, 10, -4 }, { 21443, 10, -4 }, { 5673, 10, -4 }, { -18981, 10, -4 }, { -856, 10, -4 }, { -19735, 10, -4 }, { -3, 10, -2 }, { -19507, 10, -4 }, { -8891, 10, -4 }, { -33282, 10, -4 }, { -46341, 10, -4 }, { 20484, 10, -4 }, { 32696, 10, -4 }, { 14092, 10, -4 }, { 27376, 10, -4 }, { 21703, 10, -4 }, { -10242, 10, -4 }, { -6381, 10, -4 }, { -22058, 10, -4 }, { -33893, 10, -4 }, { -21, 10, -1 }, { 13895, 10, -4 }, { 37052, 10, -4 }, { 18535, 10, -4 }, { 34906, 10, -4 }, { 13439, 10, -4 }, { 29508, 10, -4 }, { 29981, 10, -4 }, { 50227, 10, -4 }, { -752, 10, -4 }, { -21011, 10, -4 }, { -46822, 10, -4 }, { -548, 10, -2 }, { 29031, 10, -4 }, { -26208, 10, -4 }, { -4288, 10, -4 } }, z { { 9657, 10, -4 }, { -8725, 10, -4 }, { 10895, 10, -4 }, { -17496, 10, -4 }, { -1676, 10, -4 }, { 11468, 10, -4 }, { -1299, 10, -4 }, { 1567, 10, -4 }, { 22409, 10, -4 }, { -19437, 10, -4 }, { -1788, 10, -3 }, { 475, 10, -4 }, { 223, 10, -3 }, { 1023, 10, -4 }, { 3117, 10, -4 }, { 2346, 10, -4 }, { 918, 10, -4 }, { -1071, 10, -3 }, { -6722, 10, -4 }, { 2825, 10, -4 }, { 4772, 10, -4 }, { 149, 10, -4 }, { 239, 10, -3 }, { 1394, 10, -4 }, { 164, 10, -3 }, { 1637, 10, -4 }, { 3033, 10, -4 }, { -17105, 10, -4 }, { -14996, 10, -4 }, { 7872, 10, -4 }, { 1256, 10, -3 }, { -6876, 10, -4 }, { -4749, 10, -4 }, { -11979, 10, -4 }, { 1215, 10, -4 }, { 1078, 10, -4 }, { 3831, 10, -4 }, { 385, 10, -4 }, { 929, 10, -4 }, { 6502, 10, -4 }, { -247, 10, -2 }, { -22854, 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 "0000178600000012" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 58677, 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 { 9709, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "108634 29 17188970657971680332", "12553582 1 18265619783841387642", "12596599 1 17845383167108956895", "13004483 165 17687179790364837361", "13140716 1 18338806705644762474", "138480 1 18337953394068585416", "14117953 113 17406266630284732989", "14790565 3 18265072317979012372", "19591789 44 17977129042814796312", "20645477 70 18187646933627237081", "21634736 98 18342454871839635079", "23559900 14 18337657673075789531", "238 59 18263083382393889145", "392239 28 17988067899648126288", "46194498 28 17749390317579477837", "463206 1 18338517417911614833" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47975, 10, -2 }, { 774, 10, -2 }, { 538, 10, -2 }, { 129, 10, -2 }, { 793, 10, -2 }, { 8, 10, -1 }, { -18, 10, -2 }, { 203, 10, -2 }, { -128, 10, -2 }, { -443, 10, -2 }, { -45, 10, -2 }, { 127, 10, -2 }, { -36, 10, -2 }, { -179, 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 { 995652, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 276, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 18, 124, 374, 67, 65, 340, 182, 307, 273, 287, 208, 276, 214, 354, 89, 110, 293, 216, 244, 256, 341, 28, 297, 235, 330, 12, 33, 261, 242, 271, 266, 203, 128, 192, 328, 49, 220, 84, 79, 151, 316, 156, 168, 365, 80, 329, 29, 290, 186, 291, 136, 333, 222, 296, 8, 73, 57, 100, 249, 202, 258, 25, 305, 304, 233, 292, 142, 243, 150, 51, 37, 360, 106, 135, 75, 45, 269, 93, 164, 60, 56, 326, 232, 379, 264, 201, 245, 4, 99, 34, 323, 97, 337, 265, 219, 213, 194, 166, 115, 163, 324, 206, 22, 134, 301, 143, 207, 113, 270, 212, 14, 155, 175, 339, 63, 148, 107, 338, 159, 351, 246, 191, 302, 196, 48, 378, 250, 180, 171, 53, 231, 278, 237, 19, 176, 141, 123, 229, 76, 218, 377, 7, 165, 226, 306, 251, 11, 126, 130, 209, 369, 88, 263, 149, 36, 211, 82, 185, 167, 366, 334, 31, 66, 44, 173, 268, 332, 300, 58, 376, 131, 200, 116, 121, 13, 78, 373, 272, 288, 275, 234, 160, 303, 39, 315, 358, 38, 24, 236, 52, 350, 199, 96, 299, 190, 283, 20, 68, 205, 344, 114, 215, 26, 86, 274, 122, 108, 147, 62, 139, 335, 183, 336, 50, 257, 240, 23, 325, 46, 41, 153, 17, 357, 221, 259, 133, 349, 129, 352, 81, 70, 125, 225, 198, 281, 345, 239, 21, 132, 35, 317, 55, 184, 228, 47, 372, 59, 224, 90, 170, 146, 223, 74, 71, 103, 383, 87, 255, 230, 169, 248, 127, 172, 15, 32, 178, 112, 193, 241, 370, 162, 111, 144, 318, 342, 381, 197, 102, 154, 138, 321, 137, 30, 277, 364, 353, 109, 189, 294, 177, 83, 157, 368, 119, 253, 117, 343, 254, 320, 27, 5, 331, 64, 3, 314, 104, 145, 346, 118, 6, 85, 16, 279, 371, 252, 362, 286, 158, 247, 308, 43, 382, 217, 298, 42, 311, 92, 262, 91, 375, 187, 120, 2, 77, 289, 210, 69, 280, 174, 9, 295, 1, 367, 105, 204, 95, 284, 161, 356, 313, 348, 101, 282, 359, 260, 195, 140, 188, 227, 72, 98, 361, 238, 312, 285, 380, 61, 40, 181, 152, 179, 54, 355, 267, 309, 94, 319, 10, 347, 363, 322, 327, 310 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 1.51", "10 -0.77", "11 -0.77", "12 -0.7", "13 0.05", "14 -0.57", "15 -0.57", "16 -0.62", "17 -0.9", "18 0.28", "19 0.28", "2 1.51", "20 0.54", "21 0.28", "22 0.28", "23 0.11", "24 0.04", "25 0.23", "26 0.41", "27 0.47", "3 -0.56", "34 0.4", "35 0.4", "36 0.15", "37 0.15", "38 0.4", "39 0.4", "4 -0.68", "40 0.5", "41 0.5", "42 0.5", "5 -0.68", "6 -0.55", "7 -0.54", "8 -0.77", "9 -0.7" } }, { 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 { "19", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 17 cation", "1 17 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 8 acceptor", "1 9 acceptor", "3 13 14 24 cation", "3 13 15 23 cation", "3 15 16 27 cation", "4 2 10 11 12 anion", "5 13 14 23 24 25 rings", "5 3 18 19 20 21 rings", "6 15 16 23 25 26 27 rings" } } }, count { heavy-atom 27, 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 } } }