PC-Compounds ::= { { id { id cid 49795289 }, 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, 48 }, element { o, o, o, n, n, c, c, c, c, 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, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 10, 10, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28 }, aid2 { 7, 9, 11, 22, 11, 15, 33, 9, 14, 7, 8, 29, 30, 11, 31, 9, 10, 12, 13, 16, 17, 14, 32, 34, 19, 35, 36, 18, 37, 20, 38, 21, 22, 23, 24, 21, 39, 40, 27, 25, 41, 26, 42, 28, 43, 28, 44, 45, 46, 47, 48 }, order { single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 6, bottom 11, below 31, 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, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { -3445, 10, -4 }, { -25159, 10, -4 }, { 2586, 10, -3 }, { -27139, 10, -4 }, { 13315, 10, -4 }, { 2491, 10, -4 }, { -8177, 10, -4 }, { 11009, 10, -4 }, { 7371, 10, -4 }, { 2169, 10, -3 }, { -20954, 10, -4 }, { 26078, 10, -4 }, { 28221, 10, -4 }, { 23721, 10, -4 }, { -39698, 10, -4 }, { 20662, 10, -4 }, { 35722, 10, -4 }, { 24891, 10, -4 }, { -37709, 10, -4 }, { 39948, 10, -4 }, { 34534, 10, -4 }, { 19253, 10, -4 }, { -37199, 10, -4 }, { -36371, 10, -4 }, { -35352, 10, -4 }, { -34524, 10, -4 }, { 4973, 10, -4 }, { -34012, 10, -4 }, { -1465, 10, -4 }, { 813, 10, -3 }, { -10492, 10, -4 }, { 36675, 10, -4 }, { -22765, 10, -4 }, { 28601, 10, -4 }, { -45912, 10, -4 }, { -44966, 10, -4 }, { 13236, 10, -4 }, { 40038, 10, -4 }, { 47447, 10, -4 }, { 37923, 10, -4 }, { -3825, 10, -3 }, { -36728, 10, -4 }, { -34952, 10, -4 }, { -33464, 10, -4 }, { 756, 10, -4 }, { -1318, 10, -4 }, { 501, 10, -3 }, { -32556, 10, -4 } }, y { { -37639, 10, -4 }, { -26035, 10, -4 }, { 4686, 10, -3 }, { -12859, 10, -4 }, { -37988, 10, -4 }, { -16413, 10, -4 }, { -27321, 10, -4 }, { -19689, 10, -4 }, { -31856, 10, -4 }, { -12929, 10, -4 }, { -22107, 10, -4 }, { -165, 10, -4 }, { -18767, 10, -4 }, { -31132, 10, -4 }, { -6505, 10, -4 }, { 11647, 10, -4 }, { 342, 10, -4 }, { 23967, 10, -4 }, { 6253, 10, -4 }, { 12661, 10, -4 }, { 24474, 10, -4 }, { 36286, 10, -4 }, { 6012, 10, -4 }, { 18348, 10, -4 }, { 17865, 10, -4 }, { 30201, 10, -4 }, { 36531, 10, -4 }, { 29959, 10, -4 }, { -6229, 10, -4 }, { -17812, 10, -4 }, { -31912, 10, -4 }, { -13949, 10, -4 }, { -10335, 10, -4 }, { -35961, 10, -4 }, { -13475, 10, -4 }, { -4564, 10, -4 }, { 11138, 10, -4 }, { -8771, 10, -4 }, { 13055, 10, -4 }, { 33977, 10, -4 }, { -333, 10, -3 }, { 18664, 10, -4 }, { 17678, 10, -4 }, { 39616, 10, -4 }, { 46512, 10, -4 }, { 29444, 10, -4 }, { 34156, 10, -4 }, { 39186, 10, -4 } }, z { { -2972, 10, -4 }, { 4858, 10, -4 }, { 422, 10, -3 }, { -14232, 10, -4 }, { 13889, 10, -4 }, { -13415, 10, -4 }, { -11892, 10, -4 }, { -1811, 10, -4 }, { 3528, 10, -4 }, { 3698, 10, -4 }, { -5993, 10, -4 }, { -1463, 10, -4 }, { 1454, 10, -3 }, { 19192, 10, -4 }, { -10956, 10, -4 }, { 3609, 10, -4 }, { -1153, 10, -3 }, { -1384, 10, -4 }, { -3295, 10, -4 }, { -16525, 10, -4 }, { -11451, 10, -4 }, { 3904, 10, -4 }, { 10642, 10, -4 }, { -10115, 10, -4 }, { 17761, 10, -4 }, { -2997, 10, -4 }, { 9249, 10, -4 }, { 10941, 10, -4 }, { -13018, 10, -4 }, { -22699, 10, -4 }, { -2158, 10, -3 }, { 19364, 10, -4 }, { -23047, 10, -4 }, { 27599, 10, -4 }, { -5208, 10, -4 }, { -20367, 10, -4 }, { 11543, 10, -4 }, { -15603, 10, -4 }, { -24371, 10, -4 }, { -15494, 10, -4 }, { 16089, 10, -4 }, { -20972, 10, -4 }, { 28612, 10, -4 }, { -8305, 10, -4 }, { 7725, 10, -4 }, { 3798, 10, -4 }, { 19913, 10, -4 }, { 16481, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7D0D900000001" }, { 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 { 81198, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35637, 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 { "10006869 2 18265894855629287819", "10483366 6 17695094122918549062", "10838868 49 16324786387139676552", "10940486 97 18058154047378585214", "1100329 8 18410009927898411704", "12156800 1 10510071950485007281", "12553582 1 17981048509488852553", "12633257 1 18047468916306556015", "12788726 201 17617935181052322264", "12978246 48 18411698781626583081", "13122387 1 18340768144031267021", "13402501 40 16684281673801158369", "13583140 156 17823986628394817019", "14117953 113 17549258134477912589", "14466204 15 18410282623829996834", "14725015 67 16466115477237975251", "15003188 8 17549524233471346169", "151778 21 18265907869152873657", "17921350 177 17463964666471827005", "19311894 1 18200612327285756854", "20465049 17 18268453289693616231", "20739085 24 18048866399839170594", "20764821 26 18122907804694734529", "21315764 21 17898267434712259557", "21796203 349 17834144981673873408", "21864079 5 18412826850512924879", "22113638 7 18052807066639604625", "22749437 52 17914038812436746651", "235170 7 13253068357815083811", "238918 7 16109218834879428435", "3493558 16 16180359843898858214", "469060 322 17535192473244704235", "474144 1 18337110038485278369", "50150288 127 16049338830288471673", "5048184 11 18411987931704700365", "5081480 168 17126511353989301655", "5895379 119 18201996651354339982" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54866, 10, -2 }, { 799, 10, -2 }, { 634, 10, -2 }, { 163, 10, -2 }, { 634, 10, -2 }, { 214, 10, -2 }, { -2, 10, -1 }, { 4, 10, 0 }, { 31, 10, -2 }, { -292, 10, -2 }, { -124, 10, -2 }, { -18, 10, -2 }, { -42, 10, -2 }, { -256, 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 { 1209234, 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 { 2942, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 286, 225, 329, 105, 305, 451, 334, 97, 308, 207, 419, 357, 326, 250, 298, 400, 228, 179, 237, 297, 448, 121, 303, 146, 427, 412, 273, 401, 413, 340, 32, 441, 87, 392, 352, 182, 169, 375, 71, 59, 446, 336, 267, 176, 420, 328, 386, 18, 369, 88, 385, 219, 265, 276, 323, 174, 453, 253, 306, 295, 330, 355, 360, 226, 196, 399, 293, 140, 429, 339, 195, 281, 163, 8, 381, 269, 95, 256, 210, 187, 279, 153, 263, 143, 173, 353, 309, 289, 445, 259, 294, 364, 185, 407, 333, 100, 421, 372, 112, 371, 93, 136, 222, 240, 285, 414, 183, 337, 151, 161, 417, 384, 244, 147, 11, 117, 204, 223, 234, 104, 393, 377, 139, 287, 397, 423, 388, 241, 299, 243, 252, 255, 380, 406, 378, 188, 212, 452, 66, 315, 408, 368, 300, 106, 47, 316, 450, 403, 282, 379, 283, 5, 201, 396, 365, 202, 430, 103, 191, 131, 363, 145, 433, 376, 30, 227, 447, 391, 108, 320, 271, 199, 268, 141, 346, 230, 361, 3, 257, 260, 389, 61, 311, 415, 218, 177, 301, 74, 111, 197, 424, 387, 25, 264, 215, 233, 178, 338, 373, 331, 80, 344, 366, 324, 130, 186, 249, 410, 28, 436, 175, 404, 332, 310, 317, 206, 154, 348, 444, 327, 383, 437, 148, 216, 167, 254, 192, 116, 278, 435, 85, 432, 398, 149, 319, 229, 359, 431, 370, 394, 13, 302, 172, 92, 449, 132, 133, 98, 77, 434, 232, 325, 75, 21, 113, 274, 290, 96, 67, 247, 314, 142, 51, 65, 422, 296, 157, 438, 367, 35, 350, 291, 135, 418, 395, 16, 343, 275, 211, 217, 235, 84, 347, 292, 221, 57, 205, 190, 203, 262, 312, 26, 125, 272, 284, 242, 231, 43, 48, 442, 341, 7, 277, 261, 321, 280, 322, 411, 58, 42, 120, 155, 129, 220, 428, 416, 34, 318, 189, 425, 56, 89, 426, 109, 184, 209, 86, 266, 166, 345, 144, 156, 236, 137, 245, 124, 382, 10, 150, 402, 443, 246, 102, 439, 356, 127, 335, 342, 181, 44, 158, 83, 17, 198, 238, 53, 307, 37, 214, 168, 374, 73, 239, 193, 45, 115, 351, 313, 52, 170, 258, 107, 94, 224, 304, 101, 76, 152, 440, 122, 114, 31, 390, 29, 362, 208, 40, 270, 349, 200, 405, 128, 54, 213, 160, 126, 60, 251, 78, 118, 288, 4, 55, 63, 119, 64, 248, 194, 123, 82, 165, 358, 69, 33, 46, 14, 79, 27, 15, 134, 162, 90, 49, 91, 72, 138, 81, 39, 2, 164, 38, 36, 409, 180, 50, 22, 24, 171, 99, 19, 354, 12, 159, 110, 23, 6, 62, 70, 9, 68, 41, 20 } } } } }, 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 { "38", "1 -0.36", "11 0.57", "13 -0.15", "14 0.16", "15 0.44", "16 -0.15", "17 -0.15", "18 0.09", "19 -0.14", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.42", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.06", "28 -0.15", "3 -0.57", "32 0.15", "33 0.37", "34 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "48 0.15", "5 -0.62", "6 0.14", "7 0.34", "8 -0.14", "9 0.39" } }, { 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 { 66, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "5 1 6 7 8 9 rings", "6 12 16 17 18 20 21 rings", "6 19 23 24 25 26 28 rings", "6 5 8 9 10 13 14 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }