PC-Compounds ::= { { id { id cid 71571540 }, 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 }, element { s, s, o, o, o, o, n, n, 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, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 15, 41, 16, 42, 19, 20, 21, 22, 13, 19, 21, 14, 20, 22, 10, 11, 23, 24, 12, 25, 26, 13, 27, 28, 14, 29, 30, 31, 32, 33, 34, 17, 19, 35, 18, 20, 36, 21, 37, 38, 22, 39, 40 }, order { single, single, single, single, double, double, double, 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, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 1, top 19, bottom 17, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 18, bottom 20, below 36, 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 }, conformers { { x { { -4705, 10, -3 }, { 38932, 10, -4 }, { -34856, 10, -4 }, { 52979, 10, -4 }, { -46492, 10, -4 }, { 28955, 10, -4 }, { -37717, 10, -4 }, { 39837, 10, -4 }, { -1654, 10, -4 }, { 10744, 10, -4 }, { -13795, 10, -4 }, { 2321, 10, -3 }, { -26375, 10, -4 }, { 35908, 10, -4 }, { -52696, 10, -4 }, { 48702, 10, -4 }, { -57833, 10, -4 }, { 42889, 10, -4 }, { -40787, 10, -4 }, { 47785, 10, -4 }, { -46803, 10, -4 }, { 36117, 10, -4 }, { 339, 10, -4 }, { -3845, 10, -4 }, { 12659, 10, -4 }, { 8677, 10, -4 }, { -15665, 10, -4 }, { -11559, 10, -4 }, { 24964, 10, -4 }, { 21208, 10, -4 }, { -28787, 10, -4 }, { -24539, 10, -4 }, { 34397, 10, -4 }, { 44067, 10, -4 }, { -60272, 10, -4 }, { 59109, 10, -4 }, { -66681, 10, -4 }, { -60253, 10, -4 }, { 35845, 10, -4 }, { 50928, 10, -4 }, { -59034, 10, -4 }, { 41338, 10, -4 } }, y { { -25186, 10, -4 }, { -25138, 10, -4 }, { -17264, 10, -4 }, { 3989, 10, -4 }, { 20623, 10, -4 }, { -1285, 10, -4 }, { 346, 10, -3 }, { 49, 10, -2 }, { 1586, 10, -3 }, { 13841, 10, -4 }, { 857, 10, -3 }, { 20986, 10, -4 }, { 1048, 10, -3 }, { 18714, 10, -4 }, { -13715, 10, -4 }, { -15886, 10, -4 }, { -582, 10, -4 }, { -16951, 10, -4 }, { -9752, 10, -4 }, { -1226, 10, -4 }, { 9297, 10, -4 }, { -3734, 10, -4 }, { 1215, 10, -3 }, { 26571, 10, -4 }, { 3074, 10, -4 }, { 17371, 10, -4 }, { 12161, 10, -4 }, { -214, 10, -3 }, { 17732, 10, -4 }, { 31763, 10, -4 }, { 21152, 10, -4 }, { 6813, 10, -4 }, { 22311, 10, -4 }, { 24518, 10, -4 }, { -18574, 10, -4 }, { -19234, 10, -4 }, { 2816, 10, -4 }, { -984, 10, -4 }, { -25204, 10, -4 }, { -17909, 10, -4 }, { -27089, 10, -4 }, { -37333, 10, -4 } }, z { { -13307, 10, -4 }, { 14345, 10, -4 }, { 15563, 10, -4 }, { 15266, 10, -4 }, { -8222, 10, -4 }, { -23867, 10, -4 }, { 5058, 10, -4 }, { -4087, 10, -4 }, { 7847, 10, -4 }, { -901, 10, -4 }, { 1991, 10, -4 }, { 4447, 10, -4 }, { 10407, 10, -4 }, { -3705, 10, -4 }, { -401, 10, -4 }, { 2142, 10, -4 }, { -6204, 10, -4 }, { -11916, 10, -4 }, { 7936, 10, -4 }, { 5489, 10, -4 }, { -3617, 10, -4 }, { -14262, 10, -4 }, { 17972, 10, -4 }, { 8681, 10, -4 }, { -1552, 10, -4 }, { -11078, 10, -4 }, { -8209, 10, -4 }, { 1137, 10, -4 }, { 14781, 10, -4 }, { 4856, 10, -4 }, { 11053, 10, -4 }, { 20573, 10, -4 }, { -13945, 10, -4 }, { 75, 10, -3 }, { 5811, 10, -4 }, { 2426, 10, -4 }, { -702, 10, -4 }, { -16863, 10, -4 }, { -13285, 10, -4 }, { -19303, 10, -4 }, { -19019, 10, -4 }, { 9308, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0444185400000001" }, { 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 { 208168, 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 { 35523, 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 { "10670039 82 10665218238085464150", "11796584 16 18343302531012178513", "12596602 18 14692574329411314327", "14251740 57 17560529421668799230", "14251751 18 18411416215501066005", "14347332 77 18411696617447992121", "14848160 23 18272931604885503132", "14848178 5 18202847629903282361", "14910302 57 18186792587317181725", "15183329 4 18040714745189399041", "15210252 30 8790591607964728222", "17844677 252 18334018306620598733", "17857418 61 18342173388499745555", "19377110 9 14692569953087708913", "19958102 18 18040705975235465359", "20567600 9 7997978985415470570", "20645477 70 18341899606031410844", "21315764 119 17603580786437474071", "22061861 79 18334010597100905557", "22224240 67 18340479063569458384", "23559900 14 18334012825983704080", "23572383 38 18273214175184421543", "239999 70 18343590642441127988", "25222932 49 18342167899980246358", "3004659 81 17967534558527526648", "44062 13 18409167701891321637", "5104073 3 17560809775210808816", "59682541 52 18040702659410027335", "7970288 3 18054797187329506910", "960060 61 17603595114379963980" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 42701, 10, -2 }, { 1619, 10, -2 }, { 272, 10, -2 }, { 155, 10, -2 }, { 66, 10, -1 }, { 75, 10, -2 }, { -28, 10, -2 }, { 602, 10, -2 }, { -94, 10, -2 }, { -7, 10, -2 }, { 11, 10, -2 }, { -1, 10, 0 }, { 66, 10, -2 }, { -48, 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 { 854926, 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 { 2562, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 450, 184, 472, 425, 430, 204, 355, 408, 500, 7, 441, 215, 328, 336, 339, 29, 381, 124, 50, 417, 51, 455, 5, 454, 343, 422, 386, 377, 53, 282, 281, 401, 141, 298, 433, 164, 324, 24, 491, 496, 19, 30, 364, 23, 437, 330, 3, 223, 172, 56, 367, 207, 73, 412, 435, 403, 477, 16, 167, 407, 229, 213, 394, 331, 44, 468, 6, 10, 94, 221, 427, 139, 497, 297, 166, 266, 275, 72, 190, 17, 312, 438, 259, 451, 347, 457, 14, 89, 325, 469, 174, 12, 363, 22, 333, 142, 71, 211, 152, 284, 411, 453, 278, 15, 251, 429, 315, 191, 144, 70, 4, 353, 97, 249, 130, 240, 230, 314, 345, 405, 466, 346, 151, 431, 459, 371, 384, 76, 231, 329, 243, 488, 323, 13, 490, 219, 358, 153, 83, 409, 101, 127, 484, 222, 462, 479, 38, 2, 82, 420, 421, 69, 122, 61, 54, 210, 321, 80, 389, 159, 233, 482, 428, 260, 28, 338, 67, 136, 48, 300, 456, 196, 165, 483, 31, 322, 265, 299, 109, 111, 21, 189, 481, 199, 77, 475, 393, 334, 135, 212, 179, 426, 449, 465, 485, 349, 239, 474, 87, 423, 306, 356, 272, 194, 20, 91, 86, 81, 95, 350, 181, 193, 395, 402, 361, 499, 183, 85, 137, 140, 444, 313, 160, 58, 192, 290, 247, 248, 263, 370, 442, 113, 206, 65, 11, 280, 458, 224, 445, 182, 173, 100, 489, 493, 375, 25, 62, 96, 170, 432, 155, 406, 446, 279, 185, 176, 106, 274, 133, 380, 245, 470, 471, 492, 90, 9, 413, 486, 327, 390, 26, 250, 201, 415, 291, 434, 52, 202, 436, 57, 400, 480, 238, 60, 344, 285, 64, 255, 332, 341, 461, 254, 326, 178, 473, 447, 309, 359, 268, 487, 186, 464, 362, 84, 32, 494, 150, 264, 59, 307, 283, 424, 439, 418, 55, 107, 410, 276, 163, 158, 303, 143, 373, 37, 33, 443, 154, 79, 175, 396, 8, 352, 104, 478, 337, 360, 121, 292, 114, 372, 416, 171, 252, 498, 134, 200, 208, 317, 374, 129, 365, 128, 42, 467, 161, 117, 148, 125, 226, 92, 257, 379, 132, 156, 440, 476, 228, 220, 452, 463, 289, 162, 368, 354, 115, 45, 261, 168, 388, 235, 387, 236, 195, 149, 36, 244, 217, 209, 271, 378, 145, 103, 319, 246, 342, 414, 34, 242, 232, 383, 391, 351, 369, 99, 340, 304, 318, 102, 256, 35, 385, 214, 157, 66, 227, 495, 288, 357, 293, 270, 301, 404, 120, 335, 296, 187, 320, 399, 234, 188, 294, 75, 267, 40, 253, 197, 216, 308, 225, 382, 198, 311, 262, 74, 93, 277, 105, 112, 448, 237, 305, 46, 241, 398, 119, 258, 27, 47, 460, 392, 49, 88, 203, 376, 177, 108, 126, 348, 43, 68, 419, 302, 138, 63, 131, 110, 286, 18, 123, 218, 310, 287, 205, 39, 78, 147, 180, 41, 146, 98, 397, 295, 269, 116, 366, 118, 316, 273, 169 } } } } }, 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 -0.41", "13 0.3", "14 0.3", "15 0.29", "16 0.29", "17 0.06", "18 0.06", "19 0.57", "2 -0.41", "20 0.57", "21 0.57", "22 0.57", "3 -0.57", "4 -0.57", "41 0.18", "42 0.18", "5 -0.57", "6 -0.57", "7 -0.42", "8 -0.42" } }, { 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 { 82, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "4 9 10 11 12 hydrophobe", "5 7 15 17 19 21 rings", "5 8 16 18 20 22 rings" } } }, count { heavy-atom 22, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 28 } } }