PC-Compound ::= { id { id cid 208 }, 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 }, element { p, o, o, o, o, o, o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16 }, aid2 { 7, 8, 9, 10, 13, 15, 11, 24, 12, 25, 14, 26, 15, 27, 16, 28, 29, 12, 13, 17, 14, 18, 16, 19, 15, 20, 21, 22, 23 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 3, top 12, bottom 13, below 17, parity any, type tetrahedral }, tetrahedral { center 12, above 4, top 11, bottom 14, below 18, parity any, type tetrahedral }, tetrahedral { center 13, above 2, top 11, bottom 16, below 19, parity any, type tetrahedral }, tetrahedral { center 14, above 5, top 12, bottom 15, below 20, parity any, type tetrahedral }, tetrahedral { center 15, above 2, top 6, bottom 14, below 21, 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 }, conformers { { x { { 33264, 10, -4 }, { -811, 10, -3 }, { -352, 10, -4 }, { -22691, 10, -4 }, { -41078, 10, -4 }, { -27488, 10, -4 }, { 17964, 10, -4 }, { 33763, 10, -4 }, { 41546, 10, -4 }, { 38025, 10, -4 }, { -5458, 10, -4 }, { -20539, 10, -4 }, { -2326, 10, -4 }, { -26869, 10, -4 }, { -22344, 10, -4 }, { 12694, 10, -4 }, { -646, 10, -4 }, { -2537, 10, -3 }, { -6295, 10, -4 }, { -24479, 10, -4 }, { -26396, 10, -4 }, { 17574, 10, -4 }, { 14615, 10, -4 }, { -4589, 10, -4 }, { -18445, 10, -4 }, { -43395, 10, -4 }, { -26996, 10, -4 }, { 4198, 10, -3 }, { 51347, 10, -4 } }, y { { -1374, 10, -4 }, { -13776, 10, -4 }, { 21454, 10, -4 }, { 22701, 10, -4 }, { 147, 10, -4 }, { -24674, 10, -4 }, { -6034, 10, -4 }, { 1362, 10, -3 }, { -10033, 10, -4 }, { -275, 10, -3 }, { 103, 10, -2 }, { 11964, 10, -4 }, { -2577, 10, -4 }, { -803, 10, -4 }, { -1311, 10, -3 }, { -5055, 10, -4 }, { 10341, 10, -4 }, { 14907, 10, -4 }, { -2073, 10, -4 }, { -1817, 10, -4 }, { -13206, 10, -4 }, { 2893, 10, -4 }, { -14596, 10, -4 }, { 21541, 10, -4 }, { 30615, 10, -4 }, { 112, 10, -3 }, { -23233, 10, -4 }, { 18878, 10, -4 }, { -9681, 10, -4 } }, z { { 4658, 10, -4 }, { -3295, 10, -4 }, { -9618, 10, -4 }, { 8684, 10, -4 }, { 4071, 10, -4 }, { 3786, 10, -4 }, { 2107, 10, -4 }, { -1378, 10, -4 }, { -6202, 10, -4 }, { 18824, 10, -4 }, { -2364, 10, -4 }, { -488, 10, -4 }, { -1002, 10, -3 }, { 5045, 10, -4 }, { -2812, 10, -4 }, { -10998, 10, -4 }, { 7489, 10, -4 }, { -9886, 10, -4 }, { -20247, 10, -4 }, { 15699, 10, -4 }, { -12996, 10, -4 }, { -16718, 10, -4 }, { -16021, 10, -4 }, { -1837, 10, -3 }, { 495, 10, -3 }, { -5323, 10, -4 }, { 13383, 10, -4 }, { -352, 10, -4 }, { -6074, 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 "000000D000000022" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 13067, 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 { 71146, 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 { "11132069 177 18342168968872883386", "11578080 2 17387111230346996172", "12119455 92 17131549449269137255", "12251169 10 18411417297927789480", "12382932 28 18412268354213696895", "12824470 246 17459465739911566003", "12932764 1 17603863369557984044", "13764800 53 17917990555557573408", "15219456 202 17845661322102503798", "15375462 189 17821729472113127410", "16945 1 18339663173768544207", "18175812 5 18060422421443548054", "200 152 15647047149627443690", "20361792 2 16515402962948655942", "20528008 55 18343862203989702159", "20871998 184 18201723980870838455", "21650355 55 18335974337520757193", "22445834 79 18041556936557254162", "232386 152 18261122905975044055", "23402539 116 18343577426768671135", "23419403 2 17766520880701994925", "23557571 272 17702961351758003295", "23559900 14 18270970046488425142", "27216 239 17702641355045262424", "2748010 2 17905630817080843343", "5902787 121 18188493613066799159", "7097593 13 18044080264546329626", "75552 356 18410577283929064071", "90316 7 18114738222905009596" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2803, 10, -1 }, { 69, 10, -1 }, { 2, 10, 0 }, { 109, 10, -2 }, { 45, 10, -1 }, { 29, 10, -2 }, { 18, 10, -2 }, { -103, 10, -2 }, { 22, 10, -1 }, { -148, 10, -2 }, { 0, 10, 0 }, { 74, 10, -2 }, { 3, 10, -2 }, { -8, 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 { 54708, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1694, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 34, 293, 14, 348, 20, 241, 297, 205, 198, 356, 1, 365, 4, 349, 363, 306, 75, 253, 344, 105, 346, 345, 260, 176, 359, 284, 338, 250, 315, 114, 317, 5, 193, 94, 13, 343, 319, 316, 115, 11, 88, 361, 135, 168, 7, 323, 354, 246, 308, 62, 318, 355, 99, 90, 350, 140, 364, 273, 328, 309, 60, 148, 351, 300, 314, 24, 194, 362, 100, 282, 270, 322, 63, 329, 326, 204, 215, 137, 52, 156, 33, 366, 162, 301, 131, 292, 281, 268, 192, 150, 19, 130, 299, 79, 304, 27, 243, 199, 160, 303, 78, 54, 85, 254, 3, 104, 313, 123, 332, 213, 289, 239, 211, 232, 203, 217, 186, 298, 267, 43, 296, 143, 347, 333, 238, 102, 264, 183, 324, 337, 159, 325, 158, 235, 279, 182, 358, 157, 49, 51, 291, 8, 174, 59, 257, 321, 327, 212, 53, 170, 280, 274, 81, 177, 258, 127, 340, 222, 262, 121, 189, 126, 172, 228, 55, 116, 220, 357, 352, 237, 10, 76, 134, 119, 249, 136, 87, 236, 12, 230, 23, 223, 200, 69, 133, 360, 144, 295, 154, 71, 294, 163, 334, 41, 166, 128, 197, 302, 353, 141, 73, 206, 278, 132, 307, 145, 229, 117, 216, 275, 142, 231, 111, 169, 214, 266, 124, 21, 122, 336, 271, 103, 312, 149, 251, 125, 272, 110, 84, 261, 208, 259, 164, 195, 82, 139, 342, 96, 269, 108, 171, 227, 207, 201, 35, 161, 151, 42, 98, 18, 129, 17, 341, 167, 190, 16, 165, 6, 248, 93, 97, 288, 320, 335, 57, 339, 242, 28, 256, 277, 113, 283, 255, 234, 38, 290, 245, 178, 330, 184, 32, 240, 48, 305, 30, 180, 95, 118, 218, 25, 153, 138, 92, 331, 61, 89, 47, 40, 263, 179, 226, 109, 112, 285, 210, 181, 252, 155, 310, 286, 311, 265, 276, 26, 191, 44, 15, 37, 36, 185, 91, 107, 83, 221, 175, 287, 196, 187, 152, 188, 68, 202, 106, 39, 77, 45, 147, 66, 244, 233, 2, 173, 72, 67, 80, 219, 225, 46, 101, 86, 209, 29, 120, 50, 58, 74, 31, 64, 146, 56, 22, 247, 9, 65, 70, 224 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "22", "1 1.51", "10 -0.7", "11 0.28", "12 0.28", "13 0.28", "14 0.28", "15 0.56", "16 0.28", "2 -0.56", "24 0.4", "25 0.4", "26 0.4", "27 0.4", "28 0.5", "29 0.5", "3 -0.68", "4 -0.68", "5 -0.68", "6 -0.68", "7 -0.55", "8 -0.77", "9 -0.77" } }, { 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 { 42, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "14", "1 10 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 8 acceptor", "1 9 acceptor", "4 1 8 9 10 anion", "6 2 11 12 13 14 15 rings" } } }, count { heavy-atom 16, atom-chiral 5, atom-chiral-def 0, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }