PC-Compounds ::= { { id { id cid 54678676 }, 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 { o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 14, 48, 15, 15, 17, 44, 5, 6, 23, 24, 7, 25, 26, 8, 27, 28, 9, 29, 30, 10, 31, 32, 11, 33, 34, 12, 35, 36, 13, 37, 38, 14, 15, 18, 39, 40, 16, 17, 19, 20, 41, 42, 43, 21, 45, 22, 46, 22, 47, 49 }, order { 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, single, single, single, single, double, double, single, single, single, single, single, single, single, double, 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 { { 26867, 10, -4 }, { 17145, 10, -4 }, { 3722, 10, -3 }, { -28974, 10, -4 }, { -42796, 10, -4 }, { -17862, 10, -4 }, { -54318, 10, -4 }, { -4033, 10, -4 }, { -68411, 10, -4 }, { 7413, 10, -4 }, { -79462, 10, -4 }, { 2094, 10, -3 }, { -93216, 10, -4 }, { 29407, 10, -4 }, { 24786, 10, -4 }, { 42511, 10, -4 }, { 46104, 10, -4 }, { -104283, 10, -4 }, { 51529, 10, -4 }, { 58384, 10, -4 }, { 63804, 10, -4 }, { 67247, 10, -4 }, { -27722, 10, -4 }, { -28223, 10, -4 }, { -43483, 10, -4 }, { -44013, 10, -4 }, { -19234, 10, -4 }, { -18482, 10, -4 }, { -53633, 10, -4 }, { -52918, 10, -4 }, { -2818, 10, -4 }, { -3573, 10, -4 }, { -70049, 10, -4 }, { -69027, 10, -4 }, { 6201, 10, -4 }, { 6542, 10, -4 }, { -77575, 10, -4 }, { -7927, 10, -3 }, { -95082, 10, -4 }, { -9349, 10, -3 }, { -102887, 10, -4 }, { -114021, 10, -4 }, { -104494, 10, -4 }, { 40104, 10, -4 }, { 49282, 10, -4 }, { 61087, 10, -4 }, { 70662, 10, -4 }, { 35044, 10, -4 }, { 7678, 10, -3 } }, y { { -21078, 10, -4 }, { 2527, 10, -3 }, { 16851, 10, -4 }, { 648, 10, -4 }, { 172, 10, -4 }, { 777, 10, -4 }, { -52, 10, -4 }, { 1627, 10, -4 }, { -755, 10, -4 }, { 1492, 10, -4 }, { -1521, 10, -4 }, { 2095, 10, -4 }, { -3117, 10, -4 }, { -8277, 10, -4 }, { 15693, 10, -4 }, { -6673, 10, -4 }, { 6116, 10, -4 }, { -3553, 10, -4 }, { -17186, 10, -4 }, { 8451, 10, -4 }, { -14893, 10, -4 }, { -2088, 10, -4 }, { -8036, 10, -4 }, { 9606, 10, -4 }, { -8734, 10, -4 }, { 8864, 10, -4 }, { 9327, 10, -4 }, { -8303, 10, -4 }, { 889, 10, -3 }, { -8657, 10, -4 }, { -6828, 10, -4 }, { 10717, 10, -4 }, { 8019, 10, -4 }, { -9557, 10, -4 }, { 9773, 10, -4 }, { -7603, 10, -4 }, { -10001, 10, -4 }, { 7558, 10, -4 }, { 5224, 10, -4 }, { -12329, 10, -4 }, { -11975, 10, -4 }, { -4705, 10, -4 }, { 5673, 10, -4 }, { 25975, 10, -4 }, { -27398, 10, -4 }, { 18408, 10, -4 }, { -2316, 10, -3 }, { -24868, 10, -4 }, { -343, 10, -4 } }, z { { 10879, 10, -4 }, { 3912, 10, -4 }, { -3039, 10, -4 }, { -97, 10, -4 }, { 6445, 10, -4 }, { 10435, 10, -4 }, { -3645, 10, -4 }, { 3893, 10, -4 }, { 2316, 10, -4 }, { 14054, 10, -4 }, { -8236, 10, -4 }, { 7785, 10, -4 }, { -1741, 10, -4 }, { 6434, 10, -4 }, { 2762, 10, -4 }, { -19, 10, -3 }, { -4682, 10, -4 }, { -1216, 10, -3 }, { -2442, 10, -4 }, { -10973, 10, -4 }, { -8746, 10, -4 }, { -12966, 10, -4 }, { -6675, 10, -4 }, { -6377, 10, -4 }, { 12813, 10, -4 }, { 13026, 10, -4 }, { 17164, 10, -4 }, { 16552, 10, -4 }, { -997, 10, -3 }, { -10314, 10, -4 }, { -3003, 10, -4 }, { -2223, 10, -4 }, { 8691, 10, -4 }, { 8836, 10, -4 }, { 21156, 10, -4 }, { 20141, 10, -4 }, { -1493, 10, -3 }, { -14384, 10, -4 }, { 5123, 10, -4 }, { 4194, 10, -4 }, { -19012, 10, -4 }, { -7299, 10, -4 }, { -18047, 10, -4 }, { -6461, 10, -4 }, { 515, 10, -4 }, { -14392, 10, -4 }, { -10379, 10, -4 }, { 14494, 10, -4 }, { -17862, 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 "0342549400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 346594, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30471, 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 { "10 15 10592040258767334227", "10299344 5 18131071528966166859", "106641 1 13614518550629362114", "10693767 8 18341614755590700942", "11135609 127 17822862017073388668", "11386260 185 18336541716266878525", "11638347 137 11959735962497665989", "12236239 1 17918003745876899720", "12592606 108 17989486342979041559", "12730499 353 17603592919530415562", "13668630 136 17847063277016767703", "13685833 64 15554448491737995323", "14251757 52 14562532881755071791", "14251764 46 17917992775918515183", "14294032 229 17201379373327265817", "14933364 13 18186801383958595909", "15152005 1 17553773854746788230", "15183329 4 18410013213337448889", "15188451 53 15626226810186413243", "15475509 35 15051176650377848670", "155225 1 14490477494956034814", "15690457 1 16272205289342319071", "16120349 18 17988921215145307816", "1754911 235 17967527979334007279", "1818759 1 17561084722792258079", "21095086 128 18060135462837988407", "21150785 3 18040716966046070215", "21315759 40 17489591173744530931", "21781051 124 17346319362527190775", "221357 26 18334295357580313572", "22224240 67 9511460013994081825", "22956985 138 16483904012376730446", "23523766 6 16084436053132337562", "246663 6 17275386508765055607", "29717793 49 18131358496678690776", "3004659 81 18273492381996864699", "4340502 62 9727633899492383256", "5104073 3 10014715213848738788", "5283156 175 17775568637533131369", "59521099 67 17846213397447665521", "59682541 35 9367340436708972079", "59682541 52 18334014973514473882", "6438161 24 17989202642254586691" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43603, 10, -2 }, { 2837, 10, -2 }, { 156, 10, -2 }, { 117, 10, -2 }, { 79, 10, 0 }, { 26, 10, -2 }, { 0, 10, 0 }, { -737, 10, -2 }, { 1425, 10, -2 }, { -318, 10, -2 }, { -8, 10, -2 }, { -28, 10, -2 }, { -11, 10, -2 }, { -46, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 887617, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2524, 10, -1 } } } } }, 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 { 1, 317, 273, 463, 292, 255, 474, 249, 202, 415, 116, 91, 388, 448, 64, 460, 346, 458, 394, 454, 33, 465, 94, 279, 174, 303, 280, 471, 246, 469, 12, 266, 268, 447, 85, 462, 432, 48, 240, 40, 461, 13, 192, 90, 271, 370, 296, 278, 442, 11, 261, 239, 228, 65, 258, 393, 176, 170, 455, 126, 441, 154, 443, 39, 472, 205, 6, 151, 407, 185, 391, 459, 289, 148, 416, 428, 248, 269, 320, 440, 146, 128, 108, 409, 276, 137, 30, 73, 418, 121, 230, 247, 457, 15, 168, 178, 164, 52, 150, 378, 130, 41, 411, 197, 134, 155, 56, 233, 385, 473, 358, 195, 332, 51, 8, 412, 122, 60, 323, 468, 188, 105, 93, 421, 206, 103, 353, 42, 234, 245, 397, 244, 423, 229, 76, 181, 431, 227, 203, 392, 263, 2, 282, 389, 470, 10, 162, 326, 243, 222, 127, 96, 242, 177, 149, 67, 66, 14, 28, 435, 156, 161, 102, 115, 375, 270, 466, 265, 417, 254, 294, 119, 452, 215, 419, 89, 291, 193, 21, 387, 293, 374, 367, 139, 43, 446, 313, 95, 420, 285, 81, 287, 120, 256, 410, 305, 62, 307, 68, 58, 142, 50, 9, 53, 20, 433, 172, 369, 406, 223, 277, 231, 22, 163, 456, 236, 340, 386, 187, 166, 224, 147, 327, 429, 210, 364, 37, 337, 136, 405, 132, 117, 189, 214, 297, 404, 359, 345, 143, 35, 425, 362, 322, 63, 301, 113, 453, 308, 260, 351, 348, 129, 427, 398, 262, 336, 219, 241, 109, 373, 436, 357, 4, 366, 395, 61, 218, 450, 77, 355, 74, 184, 451, 3, 237, 190, 402, 111, 252, 78, 29, 339, 298, 34, 426, 365, 82, 135, 330, 274, 84, 382, 306, 445, 87, 253, 47, 422, 331, 434, 379, 118, 232, 194, 290, 54, 158, 333, 71, 204, 133, 449, 114, 334, 250, 302, 106, 97, 324, 401, 414, 160, 186, 304, 171, 44, 408, 439, 152, 221, 18, 437, 216, 318, 19, 264, 267, 104, 49, 112, 213, 272, 123, 180, 257, 286, 288, 145, 314, 25, 361, 88, 217, 338, 45, 400, 107, 325, 59, 281, 169, 399, 212, 31, 235, 413, 75, 329, 141, 310, 27, 131, 396, 312, 350, 464, 328, 23, 335, 371, 101, 430, 352, 225, 201, 144, 207, 153, 46, 196, 381, 275, 475, 363, 383, 467, 349, 199, 16, 360, 36, 32, 83, 124, 7, 376, 182, 259, 343, 17, 157, 384, 300, 173, 26, 167, 72, 380, 79, 38, 159, 198, 100, 438, 5, 69, 309, 55, 319, 311, 403, 226, 390, 356, 179, 377, 295, 444, 165, 191, 208, 92, 299, 24, 86, 211, 424, 80, 284, 140, 125, 209, 175, 344, 368, 98, 138, 70, 341, 99, 347, 372, 110, 251, 354, 57, 238, 200, 283, 220, 183, 342, 316, 321, 315 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.53", "10 0.14", "12 -0.12", "14 0.05", "15 0.62", "16 0.03", "17 0.12", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "3 -0.55", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.45", "49 0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 1 donor", "1 18 hydrophobe", "1 2 acceptor", "1 3 donor", "6 16 17 19 20 21 22 rings", "6 3 12 14 15 16 17 rings" } } }, count { heavy-atom 22, 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 15 } } }