PC-Compounds ::= { { id { id cid 54715940 }, 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, 49 }, element { cl, cl, o, o, o, 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, h, h, h }, charge { { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25 }, aid2 { 22, 26, 12, 13, 15, 19, 47, 8, 9, 10, 27, 14, 15, 16, 11, 28, 29, 12, 30, 31, 13, 32, 33, 14, 34, 35, 36, 37, 38, 39, 40, 41, 17, 20, 42, 18, 19, 21, 43, 44, 20, 45, 22, 23, 24, 25, 46, 26, 48, 26, 49 }, order { 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, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, double, 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, 48, 49 }, conformers { { x { { 9869, 10, -4 }, { 17566, 10, -4 }, { -41736, 10, -4 }, { -3081, 10, -4 }, { 37766, 10, -4 }, { -27923, 10, -4 }, { -3511, 10, -4 }, { -22196, 10, -4 }, { -42958, 10, -4 }, { -21547, 10, -4 }, { -24807, 10, -4 }, { -47869, 10, -4 }, { -2756, 10, -3 }, { -18021, 10, -4 }, { 2829, 10, -4 }, { 3547, 10, -4 }, { 17924, 10, -4 }, { 24464, 10, -4 }, { 24183, 10, -4 }, { 16849, 10, -4 }, { 22594, 10, -4 }, { 16103, 10, -4 }, { 27524, 10, -4 }, { 14545, 10, -4 }, { 25969, 10, -4 }, { 19479, 10, -4 }, { -25729, 10, -4 }, { -26935, 10, -4 }, { -11482, 10, -4 }, { -45254, 10, -4 }, { -47311, 10, -4 }, { -1076, 10, -3 }, { -23726, 10, -4 }, { -21043, 10, -4 }, { -3552, 10, -3 }, { -58687, 10, -4 }, { -45888, 10, -4 }, { -25161, 10, -4 }, { -23521, 10, -4 }, { -20265, 10, -4 }, { -21994, 10, -4 }, { -214, 10, -3 }, { 21097, 10, -4 }, { 35287, 10, -4 }, { 22093, 10, -4 }, { 32721, 10, -4 }, { 39845, 10, -4 }, { 9474, 10, -4 }, { 29885, 10, -4 } }, y { { 19802, 10, -4 }, { 46817, 10, -4 }, { 21887, 10, -4 }, { -7, 10, -1 }, { -26144, 10, -4 }, { -935, 10, -4 }, { -26791, 10, -4 }, { -996, 10, -3 }, { 149, 10, -4 }, { 12758, 10, -4 }, { -24451, 10, -4 }, { 9006, 10, -4 }, { 20959, 10, -4 }, { -28189, 10, -4 }, { -15904, 10, -4 }, { -36539, 10, -4 }, { -15364, 10, -4 }, { -3593, 10, -4 }, { -25212, 10, -4 }, { -36068, 10, -4 }, { 9144, 10, -4 }, { 20187, 10, -4 }, { 9752, 10, -4 }, { 31838, 10, -4 }, { 21404, 10, -4 }, { 32447, 10, -4 }, { -4758, 10, -4 }, { -7443, 10, -4 }, { -7888, 10, -4 }, { 4512, 10, -4 }, { -983, 10, -3 }, { 11539, 10, -4 }, { 17174, 10, -4 }, { -30861, 10, -4 }, { -2657, 10, -3 }, { 1044, 10, -3 }, { 4517, 10, -4 }, { 16714, 10, -4 }, { 31129, 10, -4 }, { -38703, 10, -4 }, { -22598, 10, -4 }, { -44642, 10, -4 }, { -3085, 10, -4 }, { -5308, 10, -4 }, { -43895, 10, -4 }, { 1327, 10, -4 }, { -34098, 10, -4 }, { 40455, 10, -4 }, { 21745, 10, -4 } }, z { { -26829, 10, -4 }, { 19079, 10, -4 }, { -5142, 10, -4 }, { -13639, 10, -4 }, { 238, 10, -3 }, { 4496, 10, -4 }, { -1401, 10, -4 }, { 15045, 10, -4 }, { 5494, 10, -4 }, { 4658, 10, -4 }, { 1114, 10, -3 }, { -5833, 10, -4 }, { -6628, 10, -4 }, { -1998, 10, -4 }, { -7516, 10, -4 }, { 536, 10, -3 }, { -6323, 10, -4 }, { -1296, 10, -3 }, { 423, 10, -4 }, { 6408, 10, -4 }, { -5213, 10, -4 }, { -10737, 10, -4 }, { 7823, 10, -4 }, { -3226, 10, -4 }, { 15332, 10, -4 }, { 9807, 10, -4 }, { -4759, 10, -4 }, { 24597, 10, -4 }, { 159, 10, -2 }, { 15276, 10, -4 }, { 466, 10, -3 }, { 3428, 10, -4 }, { 14445, 10, -4 }, { 19207, 10, -4 }, { 10429, 10, -4 }, { -4987, 10, -4 }, { -15641, 10, -4 }, { -1645, 10, -3 }, { -636, 10, -3 }, { -4255, 10, -4 }, { -10516, 10, -4 }, { 9786, 10, -4 }, { -23354, 10, -4 }, { -13813, 10, -4 }, { 11781, 10, -4 }, { 12299, 10, -4 }, { 7562, 10, -4 }, { -7515, 10, -4 }, { 25466, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342E62400000004" }, { 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 { 571446, 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 { 40596, 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 { "11370993 70 18339634667765022185", "12156800 1 16405283720899723403", "12403259 226 18189620432597725215", "12788726 201 17763749789156320822", "13122387 1 17832993741312011025", "13140716 1 18195811988246716105", "13965767 371 18044920501529893672", "14466204 15 18339636841424305344", "17138139 8 16247956354275718548", "20567600 299 18195802977806236133", "20600515 1 18048894995477401606", "20691752 17 17619366727906400259", "20715895 44 17900235784154278983", "23419403 2 17615939155405478564", "23559900 14 18187370909090027839", "238 59 18131073766037648453", "3187 122 16683438348551245291", "350125 39 18265065801843172134", "35225 105 17268623618115201656", "469060 322 16608027248439169914", "5252454 2 18051443891295928921", "6443956 14 18051130298380198933", "81228 2 17188714458761500815" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51124, 10, -2 }, { 661, 10, -2 }, { 586, 10, -2 }, { 17, 10, -1 }, { 369, 10, -2 }, { 206, 10, -2 }, { -43, 10, -2 }, { -555, 10, -2 }, { 163, 10, -2 }, { -87, 10, -2 }, { 119, 10, -2 }, { -115, 10, -2 }, { -11, 10, -1 }, { 168, 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 { 1058536, 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 { 292, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 356, 87, 458, 294, 158, 414, 300, 142, 369, 245, 65, 380, 468, 80, 119, 401, 73, 207, 417, 257, 331, 450, 447, 214, 190, 368, 397, 445, 327, 237, 323, 220, 66, 427, 425, 107, 147, 262, 464, 243, 193, 82, 366, 102, 286, 231, 330, 460, 84, 316, 383, 169, 461, 303, 340, 295, 384, 120, 379, 109, 202, 182, 96, 129, 371, 224, 215, 455, 423, 363, 249, 301, 240, 130, 311, 247, 223, 353, 52, 364, 412, 400, 99, 219, 106, 34, 382, 453, 152, 92, 404, 344, 86, 402, 308, 351, 322, 225, 426, 394, 373, 242, 114, 212, 307, 24, 418, 72, 361, 175, 292, 122, 454, 154, 442, 177, 409, 264, 85, 70, 337, 255, 118, 335, 41, 112, 362, 352, 162, 429, 407, 236, 465, 328, 59, 71, 54, 391, 203, 228, 221, 88, 348, 297, 101, 77, 302, 94, 355, 204, 258, 241, 148, 134, 98, 238, 48, 168, 266, 408, 191, 436, 279, 117, 280, 12, 93, 333, 206, 200, 1, 357, 318, 49, 441, 269, 293, 39, 378, 320, 431, 173, 198, 153, 405, 29, 299, 326, 250, 285, 282, 133, 195, 259, 430, 44, 324, 296, 291, 287, 406, 261, 263, 387, 89, 115, 150, 325, 139, 62, 254, 358, 186, 227, 345, 137, 79, 74, 268, 398, 110, 284, 346, 165, 349, 216, 56, 385, 312, 199, 265, 151, 183, 252, 309, 229, 424, 395, 390, 270, 38, 159, 211, 140, 170, 273, 386, 444, 217, 310, 57, 410, 132, 434, 53, 67, 433, 103, 388, 3, 141, 305, 463, 342, 201, 160, 28, 317, 171, 166, 372, 194, 6, 389, 25, 350, 256, 180, 185, 251, 437, 246, 276, 138, 172, 448, 336, 440, 64, 81, 68, 466, 78, 233, 181, 218, 298, 184, 376, 126, 315, 439, 146, 457, 209, 156, 367, 339, 104, 144, 143, 222, 210, 332, 272, 421, 281, 58, 375, 23, 338, 403, 435, 267, 271, 178, 135, 116, 274, 91, 124, 5, 179, 196, 27, 76, 415, 420, 127, 451, 235, 83, 113, 192, 10, 411, 365, 7, 131, 100, 174, 244, 419, 313, 35, 432, 392, 260, 47, 61, 343, 290, 11, 341, 462, 16, 51, 205, 50, 459, 37, 18, 108, 197, 208, 97, 46, 157, 288, 467, 381, 31, 304, 428, 234, 446, 60, 8, 149, 30, 21, 155, 145, 347, 289, 248, 443, 19, 123, 393, 277, 36, 226, 188, 275, 370, 128, 189, 314, 75, 360, 20, 40, 452, 125, 13, 22, 278, 456, 167, 164, 95, 42, 15, 2, 239, 163, 416, 413, 90, 26, 105, 438, 213, 399, 319, 45, 374, 121, 230, 283, 334, 63, 111, 32, 43, 136, 17, 449, 14, 33, 161, 377, 354, 396, 9, 253, 422, 69, 176, 329, 187, 232, 306, 359, 55, 321 } } } } }, 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 { "32", "1 -0.18", "10 0.5", "12 0.28", "13 0.28", "14 0.3", "15 0.62", "16 -0.04", "17 -0.12", "18 0.28", "19 0.08", "2 -0.18", "20 -0.15", "21 -0.14", "22 0.18", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.18", "27 0.45", "3 -0.56", "4 -0.57", "42 0.15", "45 0.15", "46 0.15", "47 0.45", "48 0.15", "49 0.15", "5 -0.53", "6 -0.96", "7 -0.47", "8 0.5", "9 0.5" } }, { 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 { 72, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 cation", "1 6 donor", "6 21 22 23 24 25 26 rings", "6 3 6 9 10 12 13 rings", "6 7 15 16 17 19 20 rings" } } }, count { heavy-atom 26, 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 } } }