PC-Compounds ::= { { id { id cid 132862 }, 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 { o, o, n, n, n, n, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 13, 13, 13 }, aid2 { 11, 24, 11, 10, 12, 21, 9, 22, 23, 12, 25, 26, 12, 13, 8, 9, 14, 15, 10, 16, 17, 11, 18, 19, 20, 27, 28, 29 }, order { single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 4, top 7, bottom 11, below 18, 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 }, conformers { { x { { 33073, 10, -4 }, { 37841, 10, -4 }, { -18501, 10, -4 }, { 32459, 10, -4 }, { -38519, 10, -4 }, { -37812, 10, -4 }, { 15556, 10, -4 }, { 5209, 10, -4 }, { 30131, 10, -4 }, { -905, 10, -3 }, { 34103, 10, -4 }, { -32192, 10, -4 }, { -52299, 10, -4 }, { 13177, 10, -4 }, { 14528, 10, -4 }, { 7546, 10, -4 }, { 5666, 10, -4 }, { 36851, 10, -4 }, { -9701, 10, -4 }, { -11585, 10, -4 }, { -14753, 10, -4 }, { 29501, 10, -4 }, { 26729, 10, -4 }, { 35636, 10, -4 }, { -33258, 10, -4 }, { -48569, 10, -4 }, { -57342, 10, -4 }, { -55549, 10, -4 }, { -55506, 10, -4 } }, y { { -619, 10, -3 }, { -14559, 10, -4 }, { -4142, 10, -4 }, { 8946, 10, -4 }, { -14186, 10, -4 }, { 5823, 10, -4 }, { 11933, 10, -4 }, { 1928, 10, -4 }, { 8524, 10, -4 }, { 5456, 10, -4 }, { -5238, 10, -4 }, { -3623, 10, -4 }, { 5329, 10, -4 }, { 21958, 10, -4 }, { 12463, 10, -4 }, { -8182, 10, -4 }, { 1591, 10, -4 }, { 15803, 10, -4 }, { 5667, 10, -4 }, { 15461, 10, -4 }, { -11807, 10, -4 }, { 17982, 10, -4 }, { 1972, 10, -4 }, { -15088, 10, -4 }, { -21098, 10, -4 }, { -15452, 10, -4 }, { 6089, 10, -4 }, { 13849, 10, -4 }, { -3772, 10, -4 } }, z { { 17506, 10, -4 }, { -3018, 10, -4 }, { -3973, 10, -4 }, { -15481, 10, -4 }, { -8165, 10, -4 }, { 5011, 10, -4 }, { 2415, 10, -4 }, { -2985, 10, -4 }, { -1048, 10, -4 }, { 1222, 10, -4 }, { 3984, 10, -4 }, { -1943, 10, -4 }, { 6474, 10, -4 }, { -1372, 10, -4 }, { 1333, 10, -3 }, { 566, 10, -4 }, { -13934, 10, -4 }, { 3636, 10, -4 }, { 12161, 10, -4 }, { -247, 10, -3 }, { -9495, 10, -4 }, { -19156, 10, -4 }, { -20203, 10, -4 }, { 20745, 10, -4 }, { -13403, 10, -4 }, { -7772, 10, -4 }, { -3216, 10, -4 }, { 12527, 10, -4 }, { 1165, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000206FE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 193968, 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 { 40711, 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 { "13675066 3 16702022002147380029", "13760787 5 18113335332045849989", "14252887 29 18409162191453438898", "177051 138 18342735217514266302", "18186145 218 17385722512679504155", "20281475 54 18411697711994843727", "20645477 70 17603588512957292482", "22169311 21 15482673498105870477", "22485316 2 18272650172942880925", "23402539 116 17560795512479194205", "23559900 14 16916798391567119900", "300161 21 18409725192366498069", "42 15 18201718435761817971", "4990 188 13912600533200457032", "522135 26 17675926490897152800", "5374978 207 16128657435653513019", "573450 72 18272645758191241387", "6430166 295 18202003192700438145" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 23587, 10, -2 }, { 104, 10, -1 }, { 122, 10, -2 }, { 107, 10, -2 }, { 79, 10, -1 }, { 21, 10, -2 }, { 1, 10, -1 }, { 108, 10, -2 }, { 107, 10, -2 }, { -29, 10, -2 }, { -12, 10, -2 }, { -94, 10, -2 }, { 2, 10, -2 }, { -101, 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 { 44347, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1463, 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 { 1, 177, 49, 360, 63, 11, 341, 96, 399, 217, 363, 30, 357, 59, 161, 367, 287, 373, 192, 237, 254, 376, 97, 372, 283, 50, 140, 108, 277, 292, 324, 162, 279, 19, 379, 211, 375, 362, 200, 51, 336, 265, 236, 60, 328, 128, 184, 369, 123, 210, 272, 224, 340, 163, 133, 325, 270, 387, 259, 124, 323, 164, 386, 21, 295, 377, 7, 359, 246, 54, 303, 242, 274, 160, 350, 393, 100, 173, 33, 143, 244, 269, 84, 190, 25, 371, 260, 107, 24, 223, 361, 52, 366, 130, 180, 35, 301, 398, 38, 383, 233, 382, 101, 309, 314, 353, 385, 43, 312, 300, 243, 205, 288, 186, 368, 253, 137, 10, 27, 248, 286, 165, 189, 131, 261, 317, 9, 119, 391, 285, 231, 181, 12, 278, 74, 352, 8, 294, 154, 193, 334, 88, 291, 320, 155, 92, 228, 171, 76, 394, 5, 93, 358, 345, 258, 153, 397, 344, 40, 316, 273, 146, 297, 32, 245, 213, 167, 282, 125, 199, 14, 139, 80, 58, 148, 396, 252, 34, 322, 332, 293, 212, 206, 263, 196, 251, 241, 94, 82, 145, 17, 197, 103, 209, 380, 89, 18, 351, 284, 222, 65, 381, 102, 218, 29, 182, 86, 331, 276, 112, 98, 23, 179, 239, 227, 226, 20, 304, 152, 249, 194, 149, 22, 229, 202, 127, 6, 337, 378, 172, 39, 166, 364, 219, 169, 150, 355, 207, 208, 400, 306, 275, 66, 390, 71, 250, 114, 83, 13, 55, 195, 129, 267, 3, 75, 335, 46, 342, 268, 141, 48, 87, 116, 57, 45, 203, 70, 135, 298, 349, 216, 16, 78, 370, 262, 73, 338, 326, 240, 310, 42, 37, 81, 2, 90, 31, 176, 389, 315, 290, 238, 134, 388, 144, 122, 85, 56, 307, 118, 168, 77, 266, 121, 61, 157, 67, 117, 232, 204, 220, 235, 333, 264, 395, 356, 178, 15, 313, 159, 44, 170, 28, 308, 26, 53, 104, 62, 296, 321, 175, 348, 136, 198, 289, 147, 234, 105, 69, 201, 106, 215, 346, 47, 142, 330, 281, 319, 214, 183, 174, 187, 99, 339, 158, 79, 256, 95, 247, 299, 384, 64, 41, 132, 318, 72, 188, 257, 280, 327, 255, 156, 115, 191, 225, 271, 343, 354, 36, 151, 4, 68, 120, 185, 230, 374, 113, 111, 138, 109, 221, 392, 311, 91, 110, 365, 126, 329, 305, 302, 347 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.65", "10 0.37", "11 0.66", "12 0.55", "13 0.25", "2 -0.57", "21 0.4", "22 0.36", "23 0.36", "24 0.5", "25 0.4", "26 0.4", "3 -0.82", "4 -0.99", "5 -0.85", "6 -0.7", "9 0.33" } }, { 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 { 6, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "1 5 donor", "3 1 2 11 anion", "4 3 5 6 12 cation" } } }, count { heavy-atom 13, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }