PC-Compounds ::= { { id { id cid 620 }, 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 { p, p, 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, 7, 9, 10, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 26 }, aid2 { 5, 6, 7, 8, 6, 9, 10, 11, 18, 19, 17, 34, 21, 39, 40, 41, 19, 22, 23, 23, 24, 22, 26, 25, 26, 25, 37, 38, 18, 20, 27, 21, 28, 20, 29, 30, 31, 32, 33, 24, 35, 25, 36 }, order { single, single, single, double, single, single, single, double, 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, single, double, single } }, stereo { tetrahedral { center 17, above 4, top 18, bottom 20, below 27, parity any, type tetrahedral }, tetrahedral { center 18, above 3, top 17, bottom 21, below 28, parity any, type tetrahedral }, tetrahedral { center 19, above 3, top 12, bottom 20, below 29, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { -44954, 10, -4 }, { -32498, 10, -4 }, { -292, 10, -3 }, { -2361, 10, -4 }, { -30843, 10, -4 }, { -4196, 10, -3 }, { -54287, 10, -4 }, { -50977, 10, -4 }, { -35754, 10, -4 }, { -39692, 10, -4 }, { -17985, 10, -4 }, { 18669, 10, -4 }, { 23586, 10, -4 }, { 40119, 10, -4 }, { 5654, 10, -3 }, { 51347, 10, -4 }, { -2784, 10, -4 }, { -11301, 10, -4 }, { 10786, 10, -4 }, { 10962, 10, -4 }, { -24172, 10, -4 }, { 31771, 10, -4 }, { 14189, 10, -4 }, { 34629, 10, -4 }, { 47569, 10, -4 }, { 5232, 10, -3 }, { -6325, 10, -4 }, { -13515, 10, -4 }, { 14831, 10, -4 }, { 19201, 10, -4 }, { 11991, 10, -4 }, { -22075, 10, -4 }, { -30653, 10, -4 }, { 3639, 10, -4 }, { 4091, 10, -4 }, { 59761, 10, -4 }, { 44674, 10, -4 }, { 60812, 10, -4 }, { -58608, 10, -4 }, { -30541, 10, -4 }, { -35321, 10, -4 } }, y { { -3057, 10, -4 }, { 22251, 10, -4 }, { -12977, 10, -4 }, { -18464, 10, -4 }, { -10876, 10, -4 }, { 9258, 10, -4 }, { -12868, 10, -4 }, { 1034, 10, -4 }, { 309, 10, -2 }, { 306, 10, -2 }, { 1918, 10, -3 }, { -5104, 10, -4 }, { 14473, 10, -4 }, { -1036, 10, -3 }, { 7136, 10, -4 }, { 26664, 10, -4 }, { -27486, 10, -4 }, { -22224, 10, -4 }, { -16785, 10, -4 }, { -28141, 10, -4 }, { -15252, 10, -4 }, { -2661, 10, -4 }, { 5465, 10, -4 }, { 9521, 10, -4 }, { 14392, 10, -4 }, { -4617, 10, -4 }, { -37159, 10, -4 }, { -30326, 10, -4 }, { -20129, 10, -4 }, { -27382, 10, -4 }, { -37654, 10, -4 }, { -6501, 10, -4 }, { -22103, 10, -4 }, { -2223, 10, -3 }, { 6087, 10, -4 }, { -10162, 10, -4 }, { 32093, 10, -4 }, { 29986, 10, -4 }, { -20516, 10, -4 }, { 39018, 10, -4 }, { 38674, 10, -4 } }, z { { -6454, 10, -4 }, { 1901, 10, -4 }, { -7042, 10, -4 }, { 22549, 10, -4 }, { -7629, 10, -4 }, { 3584, 10, -4 }, { 2398, 10, -4 }, { -19583, 10, -4 }, { 15161, 10, -4 }, { -9921, 10, -4 }, { -331, 10, -4 }, { -961, 10, -4 }, { 8493, 10, -4 }, { -11073, 10, -4 }, { -6615, 10, -4 }, { 6205, 10, -4 }, { 11578, 10, -4 }, { 113, 10, -4 }, { -4955, 10, -4 }, { 5274, 10, -4 }, { 4099, 10, -4 }, { -3932, 10, -4 }, { 6508, 10, -4 }, { 2023, 10, -4 }, { 485, 10, -4 }, { -11876, 10, -4 }, { 15263, 10, -4 }, { -6955, 10, -4 }, { -14577, 10, -4 }, { 12441, 10, -4 }, { -92, 10, -4 }, { 10317, 10, -4 }, { 9649, 10, -4 }, { 2921, 10, -3 }, { 10309, 10, -4 }, { -17493, 10, -4 }, { 11517, 10, -4 }, { 4955, 10, -4 }, { -1968, 10, -4 }, { 16933, 10, -4 }, { -13372, 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 "0000026C00000031" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -4579, 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 { 86926, 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 { "10498660 4 18335132086197543885", "10670039 82 18408886222123869124", "12596602 18 16950560042579761673", "12916748 109 18409451418239710378", "13402501 40 18341895237706688577", "13464514 151 18339368452707075770", "13899415 180 13110956500925625499", "14251751 93 18272930497026566421", "14251757 17 17988370273503162118", "14251764 38 18341620342883944276", "14251764 75 18053671270237728073", "14739800 52 18264189439931522426", "14931854 50 18341887468469650685", "15183329 4 18412547591934686566", "15420108 30 16617037132569943688", "21279426 13 18268718221121259438", "221357 26 18131631201157999301", "22393880 68 18269272370106455205", "23559900 14 18340492266103435142", "2838139 119 18342173362714189150", "469060 322 17458350741079554917", "5283173 99 18342178877890261536", "5895379 119 17770212761010813603", "9981440 41 18259703406620633523" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46504, 10, -2 }, { 1231, 10, -2 }, { 348, 10, -2 }, { 129, 10, -2 }, { 195, 10, -2 }, { 9, 10, -1 }, { 13, 10, -2 }, { 701, 10, -2 }, { -371, 10, -2 }, { -194, 10, -2 }, { 112, 10, -2 }, { -56, 10, -2 }, { -16, 10, -2 }, { 49, 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 { 961378, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 268, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 49, 285, 469, 113, 25, 35, 323, 28, 377, 119, 140, 290, 320, 209, 88, 347, 1, 260, 284, 230, 69, 423, 6, 233, 314, 123, 301, 165, 413, 289, 117, 77, 65, 438, 157, 245, 114, 238, 86, 14, 107, 172, 19, 459, 447, 237, 390, 312, 310, 329, 227, 26, 131, 155, 183, 125, 379, 59, 374, 121, 152, 393, 56, 73, 195, 143, 4, 153, 279, 20, 124, 391, 161, 179, 239, 67, 222, 38, 356, 267, 207, 394, 275, 118, 262, 263, 39, 321, 141, 422, 223, 451, 199, 201, 148, 257, 68, 224, 93, 34, 187, 234, 139, 362, 325, 47, 266, 151, 259, 200, 9, 214, 359, 419, 351, 303, 3, 133, 208, 12, 412, 220, 309, 402, 461, 91, 83, 43, 163, 15, 23, 228, 168, 472, 167, 71, 448, 188, 147, 398, 430, 212, 366, 145, 405, 270, 22, 397, 74, 248, 401, 403, 66, 61, 308, 40, 288, 112, 404, 16, 376, 294, 90, 203, 128, 177, 126, 360, 29, 252, 408, 129, 7, 274, 475, 395, 316, 342, 171, 89, 55, 368, 82, 109, 334, 250, 164, 81, 229, 283, 176, 70, 445, 415, 202, 232, 463, 277, 10, 158, 45, 53, 193, 144, 253, 13, 317, 436, 21, 211, 249, 110, 138, 72, 154, 63, 369, 348, 304, 79, 241, 150, 375, 332, 476, 345, 427, 298, 324, 2, 278, 190, 453, 60, 429, 442, 460, 17, 160, 217, 370, 378, 149, 36, 18, 352, 8, 287, 64, 306, 116, 343, 454, 457, 339, 261, 115, 44, 300, 97, 50, 353, 449, 264, 48, 286, 297, 305, 170, 431, 330, 11, 268, 105, 426, 108, 346, 462, 455, 349, 130, 380, 137, 175, 104, 372, 194, 281, 31, 185, 396, 400, 296, 122, 96, 136, 240, 37, 103, 363, 322, 410, 182, 243, 51, 292, 384, 46, 446, 94, 80, 424, 338, 33, 373, 226, 299, 432, 272, 282, 344, 111, 213, 142, 458, 95, 399, 414, 251, 269, 210, 420, 295, 134, 258, 357, 421, 355, 41, 99, 471, 235, 162, 435, 335, 416, 174, 216, 354, 341, 206, 307, 32, 5, 433, 440, 428, 434, 205, 76, 361, 386, 84, 473, 336, 313, 383, 371, 255, 452, 78, 470, 407, 196, 254, 276, 57, 27, 218, 315, 106, 365, 327, 293, 319, 146, 385, 387, 333, 465, 388, 443, 75, 467, 24, 328, 101, 441, 411, 244, 256, 280, 337, 173, 181, 468, 85, 127, 367, 189, 204, 42, 192, 58, 100, 311, 456, 92, 242, 265, 191, 159, 62, 221, 156, 318, 439, 350, 302, 120, 417, 52, 215, 166, 225, 219, 132, 54, 406, 87, 326, 197, 178, 247, 186, 425, 291, 437, 30, 474, 392, 102, 389, 271, 135, 198, 418, 381, 382, 169, 273, 98, 409, 466, 184, 180, 358, 246, 331, 231, 340, 450, 236, 364, 464, 444 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 1.51", "10 -0.77", "11 -0.7", "12 0.05", "13 -0.57", "14 -0.57", "15 -0.62", "16 -0.9", "17 0.28", "18 0.28", "19 0.54", "2 1.51", "21 0.28", "22 0.11", "23 0.04", "24 0.23", "25 0.41", "26 0.47", "3 -0.56", "34 0.4", "35 0.15", "36 0.15", "37 0.4", "38 0.4", "39 0.5", "4 -0.68", "40 0.5", "41 0.5", "5 -0.55", "6 -0.54", "7 -0.77", "8 -0.7", "9 -0.77" } }, { 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 { "17", "1 10 acceptor", "1 11 acceptor", "1 16 cation", "1 16 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 12 13 23 cation", "3 12 14 22 cation", "3 14 15 26 cation", "4 2 9 10 11 anion", "5 12 13 22 23 24 rings", "5 3 17 18 19 20 rings", "6 14 15 22 24 25 26 rings" } } }, count { heavy-atom 26, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }