PC-Compounds ::= { { id { id cid 31356 }, 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 }, element { br, br, br, br, br, br, p, o, o, o, o, 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, 2, 3, 4, 5, 6, 7, 7, 7, 7, 8, 9, 10, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20 }, aid2 { 15, 16, 17, 18, 19, 20, 8, 9, 10, 11, 12, 13, 14, 15, 21, 22, 16, 23, 24, 17, 25, 26, 18, 27, 19, 28, 20, 29, 30, 31, 32, 33, 34, 35 }, order { single, single, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 15, above 1, top 12, bottom 18, below 27, parity any, type tetrahedral }, tetrahedral { center 16, above 2, top 13, bottom 19, below 28, parity any, type tetrahedral }, tetrahedral { center 17, above 3, top 14, 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 }, conformers { { x { { -10241, 10, -4 }, { -40249, 10, -4 }, { 26664, 10, -4 }, { -18539, 10, -4 }, { -44067, 10, -4 }, { 60865, 10, -4 }, { 3077, 10, -4 }, { 1623, 10, -4 }, { -9912, 10, -4 }, { 15488, 10, -4 }, { 4741, 10, -4 }, { -9194, 10, -4 }, { -1265, 10, -3 }, { 28307, 10, -4 }, { -8654, 10, -4 }, { -25348, 10, -4 }, { 36332, 10, -4 }, { -1999, 10, -3 }, { -28507, 10, -4 }, { 50253, 10, -4 }, { -837, 10, -3 }, { -18628, 10, -4 }, { -419, 10, -3 }, { -13682, 10, -4 }, { 2734, 10, -3 }, { 33323, 10, -4 }, { 1187, 10, -4 }, { -24713, 10, -4 }, { 36535, 10, -4 }, { -29862, 10, -4 }, { -19686, 10, -4 }, { -30847, 10, -4 }, { -20298, 10, -4 }, { 5012, 10, -3 }, { 55817, 10, -4 } }, y { { 22302, 10, -4 }, { -12974, 10, -4 }, { -4133, 10, -4 }, { 55298, 10, -4 }, { -40529, 10, -4 }, { -10563, 10, -4 }, { -2486, 10, -4 }, { 10281, 10, -4 }, { -11615, 10, -4 }, { -10666, 10, -4 }, { 987, 10, -4 }, { 19205, 10, -4 }, { -15604, 10, -4 }, { -4618, 10, -4 }, { 30424, 10, -4 }, { -24063, 10, -4 }, { -9482, 10, -4 }, { 40349, 10, -4 }, { -28733, 10, -4 }, { -338, 10, -3 }, { 23381, 10, -4 }, { 13683, 10, -4 }, { -21485, 10, -4 }, { -6746, 10, -4 }, { 6302, 10, -4 }, { -7464, 10, -4 }, { 35232, 10, -4 }, { -32357, 10, -4 }, { -20426, 10, -4 }, { 35926, 10, -4 }, { 44802, 10, -4 }, { -20474, 10, -4 }, { -34613, 10, -4 }, { 748, 10, -3 }, { -5803, 10, -4 } }, z { { -19585, 10, -4 }, { 6217, 10, -4 }, { -18322, 10, -4 }, { -12134, 10, -4 }, { -1474, 10, -3 }, { -16902, 10, -4 }, { 16474, 10, -4 }, { 6604, 10, -4 }, { 13217, 10, -4 }, { 10025, 10, -4 }, { 30997, 10, -4 }, { 8662, 10, -4 }, { -106, 10, -4 }, { 10063, 10, -4 }, { -1671, 10, -4 }, { -443, 10, -4 }, { -1973, 10, -4 }, { 345, 10, -4 }, { -14561, 10, -4 }, { -2168, 10, -4 }, { 18756, 10, -4 }, { 8021, 10, -4 }, { -3815, 10, -4 }, { -6434, 10, -4 }, { 9974, 10, -4 }, { 19372, 10, -4 }, { -1713, 10, -4 }, { 6681, 10, -4 }, { -2377, 10, -4 }, { -1311, 10, -4 }, { 10332, 10, -4 }, { -21349, 10, -4 }, { -18766, 10, -4 }, { -3506, 10, -4 }, { 6933, 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 "00007A7C00000001" }, { 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 { 248612, 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 { 35527, 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 { "12617007 42 18052244382958506811", "12788726 201 18261392213203845058", "13009979 54 17915473898528779355", "14004458 79 18338786862394629675", "14251757 5 18337944611245568013", "15878777 1 10805077370941429441", "17539 30 18411696569396366844", "1813 80 18198904901544815839", "20600515 1 17559422264735400815", "21285901 2 18130515136984974639", "21365058 113 18193841672480179055", "22620623 9 18342173336944385178", "23419403 2 17489008453392183888", "23557571 272 18410578387930954998", "23598288 3 18117270363596971995", "3057174 1 17619624679373364581", "3388396 114 17901694840463993988", "57262259 84 18343581849857245374", "59755656 520 17699307468460148800", "6438718 38 17898313635717140620", "6786 2 17764876797116889591" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 42762, 10, -2 }, { 929, 10, -2 }, { 644, 10, -2 }, { 227, 10, -2 }, { 1348, 10, -2 }, { 981, 10, -2 }, { 57, 10, -2 }, { -1059, 10, -2 }, { -504, 10, -2 }, { -1133, 10, -2 }, { -404, 10, -2 }, { 38, 10, -2 }, { -26, 10, -2 }, { -47, 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 { 711219, 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 { 2998, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 173, 254, 56, 446, 325, 64, 321, 58, 95, 259, 261, 144, 256, 409, 384, 374, 22, 57, 46, 391, 304, 143, 347, 62, 32, 453, 455, 387, 30, 337, 120, 358, 177, 476, 88, 184, 89, 123, 474, 160, 288, 324, 14, 421, 180, 190, 267, 331, 404, 108, 273, 371, 386, 71, 202, 410, 436, 411, 129, 296, 157, 24, 186, 425, 289, 370, 234, 65, 372, 7, 385, 131, 336, 419, 91, 139, 395, 233, 439, 175, 110, 270, 454, 63, 322, 399, 307, 470, 393, 162, 49, 456, 266, 79, 359, 20, 458, 44, 9, 43, 4, 341, 3, 354, 381, 306, 462, 40, 53, 214, 414, 274, 430, 461, 119, 74, 283, 203, 352, 226, 291, 216, 437, 382, 335, 83, 263, 227, 23, 459, 10, 279, 146, 168, 300, 463, 132, 210, 407, 313, 314, 380, 401, 229, 375, 208, 309, 153, 397, 235, 473, 426, 199, 330, 42, 126, 179, 188, 467, 285, 247, 475, 376, 172, 90, 41, 185, 249, 369, 98, 305, 319, 241, 55, 207, 301, 60, 51, 102, 373, 251, 189, 329, 350, 113, 99, 6, 479, 19, 465, 424, 405, 85, 181, 344, 163, 182, 37, 328, 140, 115, 269, 107, 429, 349, 442, 148, 165, 438, 167, 35, 34, 2, 339, 250, 101, 338, 224, 276, 394, 200, 106, 287, 206, 332, 125, 343, 67, 225, 21, 232, 327, 379, 77, 457, 240, 260, 124, 171, 138, 362, 33, 134, 45, 59, 5, 198, 396, 464, 12, 242, 353, 111, 412, 193, 17, 149, 334, 323, 448, 137, 433, 432, 368, 418, 219, 114, 211, 159, 170, 351, 450, 161, 299, 25, 360, 292, 423, 434, 152, 428, 431, 192, 272, 151, 471, 355, 147, 443, 278, 69, 81, 282, 262, 26, 284, 16, 166, 158, 365, 392, 246, 122, 54, 96, 50, 320, 346, 286, 36, 76, 78, 245, 248, 451, 112, 400, 169, 257, 178, 52, 135, 75, 150, 194, 271, 420, 364, 345, 252, 265, 87, 217, 220, 195, 228, 317, 136, 416, 70, 11, 398, 326, 402, 209, 92, 297, 221, 406, 72, 48, 13, 38, 127, 295, 212, 118, 141, 82, 298, 197, 183, 174, 236, 280, 258, 477, 80, 361, 215, 68, 100, 310, 243, 315, 383, 222, 117, 408, 237, 142, 130, 103, 452, 213, 47, 28, 84, 460, 223, 468, 105, 104, 109, 15, 39, 156, 187, 403, 268, 390, 27, 61, 238, 277, 441, 318, 294, 363, 31, 415, 444, 275, 348, 440, 311, 205, 255, 342, 145, 378, 427, 389, 316, 29, 253, 449, 230, 128, 435, 231, 303, 176, 94, 417, 201, 469, 302, 8, 388, 196, 191, 116, 239, 164, 466, 244, 367, 356, 264, 445, 73, 377, 86, 340, 155, 357, 293, 422, 154, 66, 290, 308, 121, 472, 18, 447, 204, 312, 133, 333, 413, 93, 97, 478, 366, 218, 281 } } } } }, 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 { "20", "1 -0.23", "10 -0.55", "11 -0.7", "12 0.28", "13 0.28", "14 0.28", "15 0.23", "16 0.23", "17 0.23", "18 0.23", "19 0.23", "2 -0.23", "20 0.23", "3 -0.23", "4 -0.23", "5 -0.23", "6 -0.23", "7 1.51", "8 -0.55", "9 -0.55" } }, { 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 { 12, 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 { "7", "1 1 hydrophobe", "1 11 acceptor", "1 2 hydrophobe", "1 3 hydrophobe", "1 4 hydrophobe", "1 5 hydrophobe", "1 6 hydrophobe" } } }, count { heavy-atom 20, 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 1 } } }