PC-Compounds ::= { { id { id cid 300471 }, 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, 42, 43, 44, 45, 46, 47 }, element { s, s, o, o, n, n, n, n, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 9, 12, 12, 12, 13, 13, 13, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27 }, aid2 { 14, 15, 10, 11, 7, 14, 16, 8, 15, 17, 10, 30, 11, 31, 10, 11, 28, 29, 14, 18, 20, 15, 19, 21, 32, 33, 34, 35, 36, 37, 22, 38, 23, 39, 24, 40, 25, 41, 26, 42, 27, 43, 26, 44, 27, 45, 46, 47 }, order { double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, 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, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 47128, 10, -4 }, { -48215, 10, -4 }, { 4766, 10, -4 }, { -41, 10, -2 }, { 32094, 10, -4 }, { -31736, 10, -4 }, { 22374, 10, -4 }, { -22321, 10, -4 }, { -96, 10, -4 }, { 9004, 10, -4 }, { -8849, 10, -4 }, { 32154, 10, -4 }, { -32266, 10, -4 }, { 36769, 10, -4 }, { -36989, 10, -4 }, { 34976, 10, -4 }, { -34632, 10, -4 }, { 39551, 10, -4 }, { -39113, 10, -4 }, { 20407, 10, -4 }, { -20986, 10, -4 }, { 35201, 10, -4 }, { -34679, 10, -4 }, { 16058, 10, -4 }, { -16554, 10, -4 }, { 23456, 10, -4 }, { -234, 10, -2 }, { -6145, 10, -4 }, { 5648, 10, -4 }, { 25726, 10, -4 }, { -25986, 10, -4 }, { 45114, 10, -4 }, { 2788, 10, -3 }, { 34104, 10, -4 }, { -34534, 10, -4 }, { -44428, 10, -4 }, { -26976, 10, -4 }, { 48706, 10, -4 }, { -47899, 10, -4 }, { 14563, 10, -4 }, { -1557, 10, -3 }, { 40954, 10, -4 }, { -40003, 10, -4 }, { 6914, 10, -4 }, { -7764, 10, -4 }, { 20064, 10, -4 }, { -1994, 10, -3 } }, y { { 1747, 10, -3 }, { -17335, 10, -4 }, { 17836, 10, -4 }, { -16285, 10, -4 }, { 13775, 10, -4 }, { -14154, 10, -4 }, { 6607, 10, -4 }, { -6797, 10, -4 }, { 555, 10, -4 }, { 9368, 10, -4 }, { -856, 10, -3 }, { -44, 10, -2 }, { 4186, 10, -4 }, { 9088, 10, -4 }, { -9223, 10, -4 }, { 2659, 10, -3 }, { -26918, 10, -4 }, { -15645, 10, -4 }, { 15626, 10, -4 }, { -5876, 10, -4 }, { 5345, 10, -4 }, { -28368, 10, -4 }, { 28226, 10, -4 }, { -18597, 10, -4 }, { 17945, 10, -4 }, { -29843, 10, -4 }, { 29385, 10, -4 }, { 7194, 10, -4 }, { -5818, 10, -4 }, { -419, 10, -4 }, { -289, 10, -4 }, { 29856, 10, -4 }, { 34033, 10, -4 }, { 2572, 10, -3 }, { -25733, 10, -4 }, { -30719, 10, -4 }, { -34137, 10, -4 }, { -14632, 10, -4 }, { 14857, 10, -4 }, { 2799, 10, -4 }, { -3486, 10, -4 }, { -37125, 10, -4 }, { 37133, 10, -4 }, { -19746, 10, -4 }, { 18848, 10, -4 }, { -39748, 10, -4 }, { 39194, 10, -4 } }, z { { 12756, 10, -4 }, { 11692, 10, -4 }, { -6644, 10, -4 }, { -6127, 10, -4 }, { -9926, 10, -4 }, { -9921, 10, -4 }, { -16797, 10, -4 }, { -17028, 10, -4 }, { -22727, 10, -4 }, { -14469, 10, -4 }, { -14426, 10, -4 }, { 628, 10, -3 }, { 6296, 10, -4 }, { 2343, 10, -4 }, { 202, 10, -3 }, { -16275, 10, -4 }, { -16364, 10, -4 }, { 2623, 10, -4 }, { 2196, 10, -4 }, { 13657, 10, -4 }, { 14421, 10, -4 }, { 6338, 10, -4 }, { 6216, 10, -4 }, { 17374, 10, -4 }, { 18441, 10, -4 }, { 13713, 10, -4 }, { 14338, 10, -4 }, { -2901, 10, -3 }, { -29546, 10, -4 }, { -23305, 10, -4 }, { -23898, 10, -4 }, { -13834, 10, -4 }, { -12541, 10, -4 }, { -27151, 10, -4 }, { -27247, 10, -4 }, { -13389, 10, -4 }, { -13368, 10, -4 }, { -3149, 10, -4 }, { -4158, 10, -4 }, { 16604, 10, -4 }, { 17703, 10, -4 }, { 3479, 10, -4 }, { 3012, 10, -4 }, { 2312, 10, -3 }, { 24755, 10, -4 }, { 16602, 10, -4 }, { 1746, 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 "000495B700000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 859599, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45672, 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 { "10708813 3 18262522493940471299", "11421498 54 18267300013712974443", "11578080 2 18122589904032106829", "11595378 159 18273216425710224821", "11640471 11 18410865334374351257", "12156800 1 14007506691664546490", "12363563 72 15574709213946062278", "12467345 10 18410855438684980739", "12596599 1 17967810501222727339", "12633257 1 17908706124616654008", "12788726 201 18272098231507500091", "12892183 10 18410855473018344988", "13533116 47 18261397762839706995", "13583140 156 18412254052041608257", "13726171 33 17560539381118386120", "14251757 17 16226586560300979735", "14251764 3 15481524409491138080", "144659 39 18270694052143198625", "14957384 54 17845925248011764560", "15635459 17 16660639652695140482", "15721738 202 17823429347634683499", "17357779 13 16806174241826436554", "17492 89 18336553737473982787", "17818456 19 18199466571692454389", "17921350 177 17346587565674882056", "20511986 3 18336532851047723081", "20600515 1 15976423243486594182", "20715895 44 17835801890279724137", "21427221 339 18266465304061896488", "23559900 14 17630058048283128485", "23598288 3 17988910159271421919", "35225 105 16670540973898843110", "392239 28 18053651749241102448", "6287921 2 18411415090520951322", "7097593 13 18337390431362313020" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53168, 10, -2 }, { 956, 10, -2 }, { 365, 10, -2 }, { 217, 10, -2 }, { 14, 10, -2 }, { 6, 10, -2 }, { -59, 10, -2 }, { 15, 10, -2 }, { 219, 10, -2 }, { -5, 10, -2 }, { 76, 10, -2 }, { 0, 10, 0 }, { -7, 10, -2 }, { -266, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1090597, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3089, 10, -1 } } } } }, 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 { 5, 432, 406, 205, 87, 125, 66, 344, 179, 41, 322, 336, 271, 443, 269, 38, 246, 170, 183, 196, 278, 423, 371, 68, 384, 351, 420, 412, 2, 256, 114, 434, 283, 334, 97, 90, 64, 67, 28, 73, 216, 239, 31, 72, 202, 22, 450, 44, 454, 188, 59, 123, 122, 228, 75, 328, 363, 272, 418, 295, 285, 357, 266, 329, 243, 227, 146, 230, 155, 118, 268, 233, 265, 108, 69, 430, 277, 302, 56, 191, 305, 408, 403, 94, 105, 182, 141, 352, 60, 156, 250, 148, 297, 121, 364, 225, 422, 453, 173, 144, 200, 323, 176, 405, 378, 294, 367, 220, 416, 111, 134, 214, 171, 415, 143, 369, 215, 232, 310, 284, 70, 34, 380, 175, 112, 446, 212, 348, 253, 130, 236, 181, 164, 120, 237, 389, 387, 74, 160, 306, 119, 151, 24, 208, 397, 58, 350, 37, 451, 195, 201, 383, 110, 442, 438, 275, 167, 210, 395, 304, 238, 126, 32, 414, 317, 40, 81, 372, 374, 433, 398, 373, 274, 428, 104, 203, 361, 449, 339, 276, 366, 184, 244, 84, 314, 259, 345, 287, 180, 279, 316, 440, 168, 65, 142, 300, 116, 206, 199, 390, 375, 441, 145, 340, 26, 437, 15, 147, 343, 55, 337, 137, 289, 452, 23, 444, 355, 85, 370, 393, 424, 89, 132, 43, 356, 315, 326, 252, 321, 264, 404, 221, 190, 207, 198, 320, 13, 332, 261, 368, 431, 42, 341, 426, 96, 149, 379, 270, 242, 46, 217, 12, 291, 27, 51, 192, 157, 273, 258, 213, 45, 309, 396, 241, 194, 83, 150, 245, 99, 62, 385, 86, 113, 100, 107, 327, 382, 248, 410, 115, 394, 288, 131, 80, 48, 39, 399, 267, 402, 436, 36, 21, 161, 303, 391, 255, 346, 63, 185, 133, 95, 249, 282, 209, 79, 197, 417, 301, 407, 20, 427, 77, 257, 308, 349, 224, 260, 93, 219, 178, 158, 281, 298, 318, 313, 127, 333, 1, 347, 136, 52, 292, 392, 386, 448, 193, 342, 429, 324, 135, 186, 354, 19, 82, 172, 365, 71, 128, 376, 445, 162, 30, 419, 102, 47, 54, 358, 16, 377, 262, 226, 411, 103, 18, 189, 222, 117, 401, 129, 330, 421, 235, 296, 254, 169, 109, 447, 240, 409, 211, 360, 312, 10, 234, 353, 53, 76, 9, 61, 91, 231, 280, 319, 359, 218, 152, 50, 223, 381, 98, 88, 29, 153, 17, 35, 331, 139, 106, 335, 101, 290, 251, 311, 307, 293, 413, 388, 229, 166, 140, 4, 159, 204, 165, 286, 33, 425, 49, 154, 400, 11, 362, 439, 177, 174, 325, 263, 92, 247, 163, 435, 3, 338, 14, 124, 78, 57, 7, 25, 138, 6, 299, 187, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "39", "1 -0.38", "10 0.57", "11 0.57", "12 0.09", "13 0.09", "14 0.35", "15 0.35", "16 0.3", "17 0.3", "18 -0.15", "19 -0.15", "2 -0.38", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.57", "30 0.37", "31 0.37", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.36", "6 -0.36", "7 -0.43", "8 -0.43", "9 0.12" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1, 10, 1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "1 8 donor", "1 9 anion", "6 12 18 20 22 24 26 rings", "6 13 19 21 23 25 27 rings" } } }, count { heavy-atom 27, 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 3 } } }