PC-Compounds ::= { { id { id cid 79182 }, 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 }, element { o, o, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 13, 14, 11, 9, 10, 11, 5, 6, 17, 18, 7, 19, 20, 8, 21, 22, 11, 23, 24, 12, 25, 26, 13, 27, 28, 14, 29, 30, 15, 31, 32, 33, 34, 35, 36, 16, 37, 38, 39, 40, 41 }, order { 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, single, single, single, single, single, single, 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 }, conformers { { x { { 56962, 10, -4 }, { 16502, 10, -4 }, { 31416, 10, -4 }, { -18254, 10, -4 }, { -6186, 10, -4 }, { -3138, 10, -3 }, { 7096, 10, -4 }, { -43807, 10, -4 }, { 34322, 10, -4 }, { 43223, 10, -4 }, { 18691, 10, -4 }, { -56915, 10, -4 }, { 45455, 10, -4 }, { 53943, 10, -4 }, { -68997, 10, -4 }, { -82069, 10, -4 }, { -18235, 10, -4 }, { -17473, 10, -4 }, { -6443, 10, -4 }, { -7048, 10, -4 }, { -31264, 10, -4 }, { -32105, 10, -4 }, { 8174, 10, -4 }, { 7251, 10, -4 }, { -4302, 10, -3 }, { -43998, 10, -4 }, { 25522, 10, -4 }, { 3755, 10, -3 }, { 46865, 10, -4 }, { 40649, 10, -4 }, { -56991, 10, -4 }, { -57565, 10, -4 }, { 42198, 10, -4 }, { 48415, 10, -4 }, { 5077, 10, -3 }, { 63141, 10, -4 }, { -68829, 10, -4 }, { -6852, 10, -3 }, { -9057, 10, -3 }, { -82703, 10, -4 }, { -83001, 10, -4 } }, y { { -8724, 10, -4 }, { 19631, 10, -4 }, { 2056, 10, -4 }, { -408, 10, -3 }, { 5314, 10, -4 }, { 3575, 10, -4 }, { -2039, 10, -4 }, { -534, 10, -3 }, { -11989, 10, -4 }, { 10681, 10, -4 }, { 7586, 10, -4 }, { 227, 10, -3 }, { -17162, 10, -4 }, { 4573, 10, -4 }, { -6963, 10, -4 }, { 613, 10, -4 }, { -9047, 10, -4 }, { -11918, 10, -4 }, { 1048, 10, -3 }, { 13062, 10, -4 }, { 8636, 10, -4 }, { 11421, 10, -4 }, { -9345, 10, -4 }, { -7281, 10, -4 }, { -13302, 10, -4 }, { -10252, 10, -4 }, { -18367, 10, -4 }, { -12234, 10, -4 }, { 11461, 10, -4 }, { 20735, 10, -4 }, { 6763, 10, -4 }, { 10481, 10, -4 }, { -17677, 10, -4 }, { -27236, 10, -4 }, { 4338, 10, -4 }, { 10474, 10, -4 }, { -11607, 10, -4 }, { -15057, 10, -4 }, { -6177, 10, -4 }, { 514, 10, -3 }, { 8565, 10, -4 } }, z { { 2318, 10, -4 }, { 88, 10, -4 }, { -2697, 10, -4 }, { -1433, 10, -4 }, { -397, 10, -4 }, { 419, 10, -4 }, { -1909, 10, -4 }, { -391, 10, -4 }, { -5766, 10, -4 }, { -2284, 10, -4 }, { -142, 10, -3 }, { 1716, 10, -4 }, { 3256, 10, -4 }, { 6628, 10, -4 }, { 8, 10, -3 }, { 1791, 10, -4 }, { -11208, 10, -4 }, { 6196, 10, -4 }, { 9283, 10, -4 }, { -8125, 10, -4 }, { 10153, 10, -4 }, { -7215, 10, -4 }, { 6183, 10, -4 }, { -11529, 10, -4 }, { 7116, 10, -4 }, { -102, 10, -2 }, { -4821, 10, -4 }, { -16241, 10, -4 }, { -12596, 10, -4 }, { 118, 10, -3 }, { 11719, 10, -4 }, { -5525, 10, -4 }, { 13715, 10, -4 }, { 17, 10, -3 }, { 17122, 10, -4 }, { 6036, 10, -4 }, { -9849, 10, -4 }, { 7459, 10, -4 }, { 6, 10, -2 }, { 11738, 10, -4 }, { -5673, 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 "0001354E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 143025, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 { "13073987 5 18340765940401580641", "13167372 99 18201163170264960513", "13533116 47 17775005652671884638", "13685833 64 18333170566069880251", "14170010 4 18409728482232351472", "1420 363 17313106354530220147", "14251764 18 18273497879813518041", "14251764 46 17132115745487326534", "17834076 25 10737283550384721173", "20281389 69 18342739616035888561", "20621476 8 17894628124929224405", "20645477 70 18410012100972781910", "21130983 4 10807934877709509323", "21150785 3 15285363920235194670", "21267235 1 18341052922328088078", "22224240 67 16487248876629031182", "23035841 295 15574714703779332417", "23402539 116 18059851779667923277", "23536379 177 18412545401553671369", "23559900 14 18262234542997045145", "28498 318 18334292038245313959", "33532 11 18113053827342543755", "4073 2 18041846241248939099", "42630746 31 18130792239474137278", "42788 4 18409730664544937437", "59755656 215 17240479187567782827", "59755656 520 17749104526746144739", "8209 1 18410575093253026524" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31255, 10, -2 }, { 2012, 10, -2 }, { 133, 10, -2 }, { 68, 10, -2 }, { 3192, 10, -2 }, { 1, 10, -2 }, { 1, 10, -2 }, { 332, 10, -2 }, { 23, 10, -1 }, { -189, 10, -2 }, { 0, 10, 0 }, { -23, 10, -2 }, { 3, 10, -2 }, { -9, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 593009, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1922, 10, -1 } } } } }, 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 { 1, 189, 313, 361, 216, 225, 64, 3, 57, 324, 375, 343, 171, 366, 182, 292, 278, 285, 153, 250, 184, 369, 33, 164, 62, 149, 8, 382, 315, 112, 252, 224, 264, 50, 213, 123, 342, 106, 24, 336, 22, 76, 96, 91, 35, 108, 49, 359, 329, 100, 156, 207, 290, 297, 307, 2, 303, 271, 119, 51, 134, 377, 332, 83, 90, 236, 190, 12, 328, 157, 4, 192, 19, 385, 196, 243, 371, 304, 288, 337, 280, 138, 32, 16, 36, 301, 185, 380, 188, 26, 73, 170, 309, 181, 345, 60, 187, 21, 150, 133, 330, 344, 13, 63, 166, 238, 208, 155, 10, 241, 360, 327, 284, 381, 101, 85, 34, 259, 261, 220, 356, 31, 286, 151, 265, 14, 239, 66, 160, 56, 311, 333, 86, 339, 67, 77, 120, 358, 376, 140, 158, 139, 300, 367, 97, 118, 242, 282, 219, 321, 30, 82, 319, 283, 58, 40, 98, 78, 145, 41, 141, 132, 206, 70, 59, 331, 235, 147, 28, 99, 110, 317, 347, 312, 247, 167, 129, 128, 373, 5, 194, 142, 212, 316, 378, 29, 338, 372, 251, 61, 47, 270, 107, 246, 79, 218, 88, 201, 249, 362, 55, 193, 296, 277, 130, 89, 293, 205, 233, 43, 234, 175, 48, 7, 276, 25, 176, 244, 357, 23, 232, 127, 109, 325, 335, 143, 172, 202, 163, 137, 272, 72, 370, 350, 267, 262, 124, 135, 204, 11, 148, 52, 200, 365, 214, 159, 125, 173, 364, 298, 6, 75, 269, 136, 352, 266, 245, 231, 65, 18, 294, 310, 87, 268, 199, 71, 102, 203, 255, 226, 305, 289, 353, 105, 180, 379, 306, 177, 69, 323, 223, 211, 179, 237, 291, 221, 253, 363, 44, 38, 80, 27, 68, 256, 104, 228, 114, 295, 45, 258, 222, 349, 53, 94, 354, 386, 198, 37, 121, 95, 169, 368, 299, 227, 229, 322, 144, 248, 115, 81, 122, 340, 154, 103, 183, 217, 54, 326, 161, 162, 15, 20, 346, 384, 374, 146, 240, 260, 84, 113, 17, 348, 318, 42, 9, 275, 92, 131, 116, 152, 178, 210, 126, 197, 257, 46, 195, 209, 263, 191, 168, 254, 215, 351, 341, 39, 230, 320, 165, 281, 274, 111, 334, 93, 186, 302, 383, 273, 287, 308, 279, 355, 117, 174, 314, 74 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 -0.56", "10 0.3", "11 0.57", "13 0.28", "14 0.28", "2 -0.57", "3 -0.66", "7 0.06", "9 0.3" } }, { 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 { 92, 10, -1 } }, { 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 { "4", "1 1 acceptor", "1 16 hydrophobe", "1 2 acceptor", "6 1 3 9 10 13 14 rings" } } }, count { heavy-atom 16, 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 1 } } }