PC-Compounds ::= { { id { id cid 448477 }, 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 }, element { p, p, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 9, 10, 11, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 25, 26, 26 }, aid2 { 6, 7, 8, 26, 10, 11, 12, 26, 20, 21, 18, 35, 19, 36, 22, 41, 27, 44, 45, 20, 23, 24, 23, 28, 38, 24, 25, 27, 28, 28, 42, 43, 19, 20, 29, 21, 30, 31, 22, 32, 33, 34, 25, 37, 27, 39, 40 }, order { single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 18, above 4, top 20, bottom 19, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 5, top 18, bottom 21, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 3, top 13, bottom 18, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 3, top 19, bottom 22, below 32, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 25695, 10, -4 }, { 55159, 10, -4 }, { -3695, 10, -4 }, { -17983, 10, -4 }, { 379, 10, -3 }, { 18458, 10, -4 }, { 1677, 10, -3 }, { 2754, 10, -3 }, { -5225, 10, -3 }, { 57512, 10, -4 }, { 48609, 10, -4 }, { 67191, 10, -4 }, { -25904, 10, -4 }, { -16026, 10, -4 }, { -4616, 10, -3 }, { -30732, 10, -4 }, { -8637, 10, -4 }, { -10069, 10, -4 }, { 408, 10, -3 }, { -15064, 10, -4 }, { 8364, 10, -4 }, { 14959, 10, -4 }, { -25835, 10, -4 }, { -38506, 10, -4 }, { -38168, 10, -4 }, { 41208, 10, -4 }, { -41247, 10, -4 }, { -1906, 10, -3 }, { -9953, 10, -4 }, { 10558, 10, -4 }, { -18831, 10, -4 }, { 1492, 10, -3 }, { 8092, 10, -4 }, { 23927, 10, -4 }, { -17601, 10, -4 }, { 12941, 10, -4 }, { -41519, 10, -4 }, { -6835, 10, -4 }, { 38844, 10, -4 }, { 45201, 10, -4 }, { 7984, 10, -4 }, { 305, 10, -4 }, { -956, 10, -3 }, { 64903, 10, -4 }, { 54351, 10, -4 } }, y { { 15154, 10, -4 }, { 329, 10, -3 }, { -12778, 10, -4 }, { -40132, 10, -4 }, { -42248, 10, -4 }, { 2678, 10, -4 }, { 17832, 10, -4 }, { 27226, 10, -4 }, { 24791, 10, -4 }, { 15887, 10, -4 }, { -7887, 10, -4 }, { -1157, 10, -4 }, { -11073, 10, -4 }, { 10817, 10, -4 }, { -4028, 10, -4 }, { 29259, 10, -4 }, { 32506, 10, -4 }, { -28598, 10, -4 }, { -31795, 10, -4 }, { -20248, 10, -4 }, { -18846, 10, -4 }, { -8998, 10, -4 }, { 2459, 10, -4 }, { -14561, 10, -4 }, { 6656, 10, -4 }, { 8595, 10, -4 }, { 208, 10, -2 }, { 244, 10, -2 }, { -22754, 10, -4 }, { -35023, 10, -4 }, { -26398, 10, -4 }, { -20641, 10, -4 }, { -6143, 10, -4 }, { -13484, 10, -4 }, { -45483, 10, -4 }, { -43719, 10, -4 }, { -24873, 10, -4 }, { 7745, 10, -4 }, { 289, 10, -4 }, { 1655, 10, -3 }, { 22079, 10, -4 }, { 28656, 10, -4 }, { 42605, 10, -4 }, { 15573, 10, -4 }, { -12597, 10, -4 } }, z { { -4529, 10, -4 }, { -913, 10, -4 }, { 10296, 10, -4 }, { -8135, 10, -4 }, { 7989, 10, -4 }, { 277, 10, -3 }, { -17746, 10, -4 }, { 4195, 10, -4 }, { -5884, 10, -4 }, { 8922, 10, -4 }, { 8734, 10, -4 }, { -8674, 10, -4 }, { 212, 10, -3 }, { 5985, 10, -4 }, { -4532, 10, -4 }, { 1481, 10, -4 }, { 9015, 10, -4 }, { -6136, 10, -4 }, { -173, 10, -3 }, { 5556, 10, -4 }, { 51, 10, -2 }, { -4453, 10, -4 }, { 2478, 10, -4 }, { -2218, 10, -4 }, { -1574, 10, -4 }, { -11145, 10, -4 }, { -2266, 10, -4 }, { 5293, 10, -4 }, { -15411, 10, -4 }, { -9929, 10, -4 }, { 13823, 10, -4 }, { 13696, 10, -4 }, { -12481, 10, -4 }, { -8803, 10, -4 }, { -25, 10, -4 }, { 10935, 10, -4 }, { -3447, 10, -4 }, { 8989, 10, -4 }, { -17869, 10, -4 }, { -17548, 10, -4 }, { -16749, 10, -4 }, { 11858, 10, -4 }, { 8953, 10, -4 }, { 15364, 10, -4 }, { 1514, 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 "0006D7DD0000000A" }, { 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 { 167964, 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 { 96731, 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 { "10411042 1 17762618790949913107", "10693767 8 17411320428403639735", "1100329 8 18194684993376342419", "11370993 70 18410573972272265829", "11513181 2 18129378207402111014", "12107183 9 18262789654635359402", "12788726 201 17975707391518356702", "13583140 156 17345189111802132722", "138480 1 17545883728838693923", "14117953 113 18261112911581456805", "14466204 15 18409444757209554200", "14790565 3 18337671906539126312", "15256400 18 18410857672737867814", "17818456 19 18409731790037287692", "19591789 44 17977671136945286683", "20511986 3 17968364719972079880", "20775438 99 16761940116063765319", "21279426 13 18340776936293273238", "21796203 349 16468441438368044714", "22113638 7 18335702783929589260", "23559900 14 18200593717789029800", "350125 39 18409169921851246019", "484989 97 18191583267339153639", "59755656 215 18340771442592128252", "6328613 192 18187937239642219140", "9981440 41 18334017185528419275" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50033, 10, -2 }, { 1125, 10, -2 }, { 466, 10, -2 }, { 99, 10, -2 }, { 135, 10, -1 }, { 258, 10, -2 }, { 13, 10, -2 }, { -641, 10, -2 }, { 138, 10, -2 }, { -308, 10, -2 }, { -26, 10, -2 }, { 56, 10, -2 }, { -1, 10, -1 }, { -29, 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 { 1035042, 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 { 2887, 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 { 10, 68, 458, 467, 384, 270, 123, 373, 207, 365, 4, 281, 253, 453, 256, 244, 222, 67, 319, 447, 409, 120, 42, 176, 294, 328, 154, 333, 202, 71, 103, 376, 229, 261, 171, 35, 174, 295, 255, 100, 284, 403, 54, 318, 178, 78, 436, 98, 426, 160, 316, 211, 179, 347, 363, 164, 83, 378, 146, 119, 315, 39, 17, 204, 241, 157, 364, 183, 228, 243, 428, 272, 355, 237, 296, 144, 386, 402, 446, 114, 6, 236, 238, 449, 33, 440, 366, 307, 317, 194, 346, 180, 21, 311, 382, 404, 391, 158, 380, 375, 124, 111, 325, 439, 430, 198, 79, 167, 230, 257, 463, 452, 401, 466, 110, 371, 305, 46, 233, 133, 102, 441, 254, 72, 302, 360, 247, 41, 326, 181, 338, 19, 232, 56, 121, 13, 337, 142, 258, 293, 220, 48, 342, 266, 162, 45, 356, 140, 335, 31, 234, 141, 369, 285, 213, 226, 443, 308, 432, 197, 219, 101, 465, 201, 357, 151, 288, 24, 410, 208, 279, 367, 81, 292, 187, 350, 349, 314, 118, 47, 240, 370, 300, 287, 321, 122, 63, 406, 38, 377, 407, 361, 200, 139, 251, 262, 156, 339, 206, 18, 282, 196, 461, 299, 26, 165, 148, 330, 40, 434, 419, 88, 115, 298, 274, 135, 275, 289, 451, 252, 336, 116, 173, 49, 36, 117, 354, 324, 184, 85, 450, 405, 108, 242, 444, 231, 150, 92, 351, 227, 393, 209, 131, 193, 224, 80, 29, 368, 277, 408, 188, 107, 411, 145, 218, 383, 427, 421, 320, 192, 7, 50, 332, 84, 152, 273, 348, 400, 5, 126, 186, 343, 352, 125, 278, 28, 422, 212, 128, 106, 340, 32, 62, 215, 217, 416, 65, 358, 329, 259, 73, 149, 82, 30, 60, 75, 199, 177, 283, 87, 469, 344, 263, 14, 264, 379, 96, 291, 182, 16, 210, 8, 429, 413, 246, 398, 66, 44, 105, 313, 417, 112, 395, 161, 94, 260, 1, 267, 203, 57, 132, 27, 58, 304, 392, 462, 303, 99, 394, 265, 22, 331, 216, 420, 425, 97, 390, 77, 414, 424, 34, 172, 250, 185, 464, 359, 59, 327, 52, 147, 249, 134, 438, 396, 415, 64, 418, 90, 166, 3, 214, 190, 245, 43, 189, 442, 168, 55, 169, 433, 353, 248, 221, 25, 455, 104, 388, 137, 51, 271, 362, 155, 109, 322, 70, 20, 412, 170, 143, 437, 323, 74, 69, 223, 456, 129, 454, 175, 239, 268, 191, 306, 290, 235, 15, 89, 269, 468, 76, 9, 431, 301, 195, 163, 2, 86, 372, 280, 381, 460, 385, 95, 11, 374, 136, 389, 113, 225, 276, 334, 153, 159, 127, 399, 312, 93, 138, 37, 61, 341, 205, 470, 91, 448, 445, 53, 12, 423, 435, 309, 310, 397, 130, 23, 459, 457, 297, 387, 345, 286 } } } } }, 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 { "36", "1 1.24", "10 -0.77", "11 -0.77", "12 -0.7", "13 0.05", "14 -0.53", "15 -0.57", "16 -0.66", "17 -0.85", "18 0.28", "19 0.28", "2 1.24", "20 0.54", "21 0.28", "22 0.28", "23 -0.07", "24 0.04", "25 0.14", "27 0.87", "28 0.55", "3 -0.56", "35 0.4", "36 0.4", "37 0.15", "38 0.4", "4 -0.68", "41 0.5", "42 0.4", "43 0.4", "44 0.5", "45 0.5", "5 -0.68", "6 -0.55", "7 -0.77", "8 -0.7", "9 -0.57" } }, { 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 { 7, 10, 0 } }, { 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 { "19", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 14 donor", "1 16 donor", "1 17 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 13 15 24 cation", "4 2 10 11 12 anion", "5 13 15 23 24 25 rings", "5 3 18 19 20 21 rings", "6 14 16 23 25 27 28 rings" } } }, count { heavy-atom 28, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }