PC-Compounds ::= { { id { id cid 5634 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13 }, aid2 { 12, 33, 12, 4, 5, 14, 15, 6, 16, 17, 8, 18, 19, 7, 20, 21, 9, 24, 25, 10, 22, 23, 11, 26, 27, 12, 28, 29, 13, 30, 31, 32 }, 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, double, 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 }, conformers { { x { { 62965, 10, -4 }, { 5336, 10, -3 }, { 1663, 10, -4 }, { -11682, 10, -4 }, { 13834, 10, -4 }, { -23856, 10, -4 }, { -3722, 10, -3 }, { 27197, 10, -4 }, { -49003, 10, -4 }, { 39161, 10, -4 }, { -62776, 10, -4 }, { 52325, 10, -4 }, { -65968, 10, -4 }, { 202, 10, -3 }, { 2236, 10, -4 }, { -1227, 10, -3 }, { -1202, 10, -3 }, { 13396, 10, -4 }, { 13325, 10, -4 }, { -23495, 10, -4 }, { -23229, 10, -4 }, { 27493, 10, -4 }, { 27883, 10, -4 }, { -37391, 10, -4 }, { -38062, 10, -4 }, { -47965, 10, -4 }, { -48478, 10, -4 }, { 39006, 10, -4 }, { 38666, 10, -4 }, { -70977, 10, -4 }, { -76382, 10, -4 }, { -58482, 10, -4 }, { 71465, 10, -4 } }, y { { -8123, 10, -4 }, { 12443, 10, -4 }, { 4194, 10, -4 }, { -3272, 10, -4 }, { -5103, 10, -4 }, { 6022, 10, -4 }, { -1462, 10, -4 }, { 2376, 10, -4 }, { 8283, 10, -4 }, { -7102, 10, -4 }, { 2238, 10, -4 }, { 251, 10, -4 }, { -10746, 10, -4 }, { 10042, 10, -4 }, { 11356, 10, -4 }, { -10367, 10, -4 }, { -9197, 10, -4 }, { -11088, 10, -4 }, { -1214, 10, -3 }, { 12828, 10, -4 }, { 12259, 10, -4 }, { 8726, 10, -4 }, { 9116, 10, -4 }, { -8516, 10, -4 }, { -7323, 10, -4 }, { 14081, 10, -4 }, { 15466, 10, -4 }, { -13378, 10, -4 }, { -1355, 10, -3 }, { 9382, 10, -4 }, { -13791, 10, -4 }, { -18564, 10, -4 }, { -3232, 10, -4 } }, z { { -1023, 10, -4 }, { 132, 10, -4 }, { 105, 10, -4 }, { 849, 10, -4 }, { 659, 10, -4 }, { 416, 10, -4 }, { 408, 10, -4 }, { 177, 10, -4 }, { -754, 10, -4 }, { 71, 10, -4 }, { -647, 10, -4 }, { -235, 10, -4 }, { -156, 10, -4 }, { -9169, 10, -4 }, { 8394, 10, -4 }, { -7498, 10, -4 }, { 10073, 10, -4 }, { 9843, 10, -4 }, { -7741, 10, -4 }, { 9012, 10, -4 }, { -859, 10, -3 }, { -8768, 10, -4 }, { 8808, 10, -4 }, { -799, 10, -3 }, { 9641, 10, -4 }, { -10011, 10, -4 }, { 7524, 10, -4 }, { 9049, 10, -4 }, { -8774, 10, -4 }, { -1065, 10, -4 }, { -161, 10, -4 }, { 25, 10, -3 }, { -1242, 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 "0000160200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 25694, 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 { 20355, 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 { "10968037 39 18407760344240229023", "11287383 113 18410294726441207801", "12091667 2 17603868888981388249", "13533116 47 17023174977923876632", "14123238 8 17676205762629396145", "1420 363 17775288265919969095", "14251718 22 18409729560732996171", "14251732 16 18410292553477867369", "14251764 46 18410854356321579722", "14729087 3 8430320121706264631", "15716309 27 18272652359719577087", "17834072 33 18273493498292780917", "17834076 25 18410855455833201003", "20621476 38 18270683057190827334", "20645477 70 18270401569160351326", "20767249 213 18259987084551153621", "220451 1 15410895158678397557", "22896161 15 18410574028676208487", "23035841 295 17489868241573378855", "23402539 116 18410007737143207709", "23521765 1 18341894086539083783", "42788 4 18410573976614368001", "4463277 17 18412262831191845785", "8209 1 18410573980856483861" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2558, 10, -1 }, { 1892, 10, -2 }, { 1, 10, 0 }, { 6, 10, -1 }, { 211, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { -179, 10, -2 }, { 6, 10, -1 }, { 7, 10, -2 }, { 0, 10, 0 }, { 9, 10, -2 }, { 0, 10, 0 }, { 5, 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 { 466594, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1621, 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, 122, 351, 55, 123, 241, 12, 13, 409, 140, 6, 57, 254, 435, 32, 387, 17, 298, 259, 90, 68, 376, 268, 288, 5, 33, 186, 3, 31, 379, 229, 35, 10, 25, 160, 338, 314, 51, 262, 143, 54, 234, 424, 227, 2, 441, 19, 104, 28, 305, 280, 175, 394, 34, 46, 105, 16, 368, 63, 182, 98, 432, 48, 226, 352, 260, 307, 137, 366, 205, 357, 339, 309, 176, 389, 256, 240, 75, 385, 321, 56, 50, 162, 348, 113, 355, 237, 82, 95, 83, 312, 11, 427, 235, 194, 159, 22, 360, 43, 414, 212, 167, 346, 431, 273, 302, 141, 27, 197, 39, 365, 290, 418, 41, 404, 278, 336, 36, 299, 171, 367, 23, 156, 282, 130, 323, 374, 8, 249, 99, 73, 294, 402, 147, 286, 206, 243, 138, 289, 401, 168, 139, 350, 353, 74, 202, 200, 112, 349, 440, 390, 96, 436, 225, 215, 255, 208, 86, 94, 388, 154, 58, 37, 333, 332, 397, 15, 396, 296, 134, 258, 152, 14, 128, 347, 371, 26, 100, 136, 248, 163, 81, 426, 378, 386, 91, 325, 29, 66, 71, 263, 62, 354, 146, 204, 337, 214, 116, 412, 267, 155, 292, 231, 308, 300, 21, 88, 285, 239, 252, 246, 393, 20, 78, 422, 164, 127, 419, 84, 125, 276, 106, 180, 52, 319, 369, 381, 372, 196, 132, 335, 380, 111, 120, 320, 76, 410, 284, 153, 324, 216, 344, 330, 49, 318, 434, 245, 403, 97, 257, 430, 30, 316, 293, 242, 9, 192, 199, 61, 310, 317, 38, 253, 228, 399, 362, 425, 272, 24, 77, 107, 313, 297, 47, 341, 327, 42, 70, 398, 173, 345, 121, 4, 279, 145, 383, 7, 149, 92, 219, 115, 135, 287, 198, 157, 281, 177, 277, 375, 65, 363, 230, 303, 405, 67, 40, 370, 356, 232, 328, 190, 238, 343, 311, 144, 209, 291, 101, 109, 322, 170, 392, 247, 150, 340, 373, 69, 189, 188, 269, 326, 118, 45, 110, 421, 395, 172, 417, 53, 193, 250, 93, 44, 266, 275, 80, 429, 59, 295, 411, 72, 79, 223, 264, 428, 187, 364, 423, 416, 224, 87, 438, 108, 244, 114, 274, 407, 342, 124, 181, 18, 306, 437, 64, 283, 161, 329, 184, 178, 203, 220, 270, 148, 102, 400, 359, 151, 166, 433, 361, 169, 334, 117, 191, 415, 133, 142, 358, 119, 85, 201, 439, 179, 207, 185, 261, 165, 271, 60, 413, 382, 158, 129, 384, 183, 377, 126, 391, 174, 89, 213, 301, 195, 236, 304, 331, 408, 315, 420, 221, 265, 406, 211, 251, 233, 131, 217, 218, 103, 210, 222 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.65", "10 0.06", "11 -0.29", "12 0.66", "13 -0.3", "2 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.5", "9 0.14" } }, { 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 { "4", "1 1 acceptor", "1 13 hydrophobe", "1 2 acceptor", "3 1 2 12 anion" } } }, count { heavy-atom 13, 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 } } }