PC-Compounds ::= { { id { id cid 68465233 }, 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 }, 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 15, 43, 15, 17, 44, 6, 8, 29, 12, 13, 34, 7, 15, 25, 9, 26, 27, 11, 14, 28, 10, 13, 12, 16, 17, 19, 18, 30, 31, 32, 33, 20, 35, 22, 21, 36, 23, 37, 21, 38, 39, 24, 40, 24, 41, 42 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 15, below 25, parity any, type tetrahedral }, tetrahedral { center 8, above 4, top 11, bottom 14, below 28, 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 }, conformers { { x { { -2635, 10, -3 }, { -34478, 10, -4 }, { -24424, 10, -4 }, { -17413, 10, -4 }, { 26334, 10, -4 }, { -13485, 10, -4 }, { -1632, 10, -4 }, { -24494, 10, -4 }, { 10531, 10, -4 }, { 20044, 10, -4 }, { -14911, 10, -4 }, { 29851, 10, -4 }, { 14673, 10, -4 }, { -33439, 10, -4 }, { -25782, 10, -4 }, { 21253, 10, -4 }, { -15362, 10, -4 }, { 40854, 10, -4 }, { -5564, 10, -4 }, { 32205, 10, -4 }, { 41843, 10, -4 }, { -6467, 10, -4 }, { 3333, 10, -4 }, { 2881, 10, -4 }, { -10388, 10, -4 }, { 721, 10, -4 }, { -4809, 10, -4 }, { -31531, 10, -4 }, { -22987, 10, -4 }, { 1038, 10, -3 }, { -38749, 10, -4 }, { -40982, 10, -4 }, { -27758, 10, -4 }, { 31601, 10, -4 }, { 13823, 10, -4 }, { 48359, 10, -4 }, { -4987, 10, -4 }, { 33185, 10, -4 }, { 50265, 10, -4 }, { -6701, 10, -4 }, { 10631, 10, -4 }, { 9817, 10, -4 }, { -34393, 10, -4 }, { -23225, 10, -4 } }, y { { 21933, 10, -4 }, { 27057, 10, -4 }, { -18254, 10, -4 }, { 8549, 10, -4 }, { 11495, 10, -4 }, { 1482, 10, -3 }, { 24582, 10, -4 }, { -3928, 10, -4 }, { 18187, 10, -4 }, { 10528, 10, -4 }, { -15264, 10, -4 }, { 6449, 10, -4 }, { 18603, 10, -4 }, { -7128, 10, -4 }, { 21993, 10, -4 }, { 6662, 10, -4 }, { -21856, 10, -4 }, { -1334, 10, -4 }, { -19081, 10, -4 }, { -1125, 10, -4 }, { -5049, 10, -4 }, { -32266, 10, -4 }, { -2949, 10, -3 }, { -36084, 10, -4 }, { 73, 10, -2 }, { 29439, 10, -4 }, { 32755, 10, -4 }, { -2646, 10, -4 }, { 15021, 10, -4 }, { 233, 10, -2 }, { -16597, 10, -4 }, { 695, 10, -4 }, { -7992, 10, -4 }, { 10137, 10, -4 }, { 9627, 10, -4 }, { -4398, 10, -4 }, { -14041, 10, -4 }, { -4142, 10, -4 }, { -11099, 10, -4 }, { -37485, 10, -4 }, { -32442, 10, -4 }, { -44179, 10, -4 }, { 26447, 10, -4 }, { -23903, 10, -4 } }, z { { 21503, 10, -4 }, { 957, 10, -4 }, { 17323, 10, -4 }, { -9969, 10, -4 }, { -18991, 10, -4 }, { 2631, 10, -4 }, { 5, 10, -2 }, { -7541, 10, -4 }, { -4913, 10, -4 }, { 2391, 10, -4 }, { -4476, 10, -4 }, { -6675, 10, -4 }, { -18028, 10, -4 }, { -19539, 10, -4 }, { 7931, 10, -4 }, { 15887, 10, -4 }, { 7807, 10, -4 }, { -2903, 10, -4 }, { -141, 10, -2 }, { 19803, 10, -4 }, { 10535, 10, -4 }, { 10467, 10, -4 }, { -11441, 10, -4 }, { 842, 10, -4 }, { 9988, 10, -4 }, { 10065, 10, -4 }, { -6128, 10, -4 }, { 777, 10, -4 }, { -15532, 10, -4 }, { -26769, 10, -4 }, { -18024, 10, -4 }, { -20984, 10, -4 }, { -28872, 10, -4 }, { -27509, 10, -4 }, { 23235, 10, -4 }, { -10112, 10, -4 }, { -2371, 10, -3 }, { 30197, 10, -4 }, { 13794, 10, -4 }, { 19996, 10, -4 }, { -18923, 10, -4 }, { 2916, 10, -4 }, { 24843, 10, -4 }, { 25149, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0414B25100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 459153, 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 { 55971, 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 { "10366900 7 17630312272046189408", "12156800 1 15872870405269920186", "12422481 6 17688573980163081074", "12553582 1 17907587174151486158", "12592029 89 18042392540014982757", "12788726 201 18128542746189810309", "133893 2 17760919650457991989", "14178342 30 18200307719515495413", "16752209 62 18412258471520205845", "20691752 17 17971756566649866151", "20905425 154 17983286037004543614", "23419403 2 15619990590682290615", "23728640 28 18412536639282668122", "35225 105 17486810520921110113", "539174 4 17909821038034063353", "70251023 43 16327107538090924510", "81228 2 18130229384141929857", "90525 40 18335427858730155096" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46634, 10, -2 }, { 598, 10, -2 }, { 404, 10, -2 }, { 195, 10, -2 }, { 34, 10, -1 }, { 184, 10, -2 }, { -12, 10, -2 }, { -128, 10, -2 }, { -63, 10, -2 }, { -275, 10, -2 }, { -56, 10, -2 }, { -2, 10, -2 }, { -16, 10, -2 }, { -102, 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 { 100964, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2558, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 404, 106, 209, 220, 454, 297, 245, 469, 100, 91, 398, 464, 400, 150, 158, 264, 433, 315, 166, 307, 371, 205, 251, 413, 163, 444, 379, 403, 352, 192, 279, 87, 186, 446, 38, 343, 306, 298, 311, 121, 13, 252, 377, 4, 179, 140, 432, 470, 30, 230, 283, 419, 188, 339, 204, 61, 154, 165, 40, 181, 5, 175, 273, 474, 44, 268, 255, 434, 256, 391, 156, 281, 49, 304, 63, 171, 45, 257, 428, 178, 137, 351, 353, 3, 164, 449, 314, 274, 284, 427, 383, 172, 418, 338, 381, 167, 194, 168, 450, 412, 211, 145, 442, 286, 228, 180, 42, 265, 282, 2, 296, 342, 170, 48, 19, 189, 112, 451, 384, 321, 312, 254, 227, 347, 155, 237, 277, 78, 24, 417, 406, 397, 74, 214, 173, 426, 324, 445, 79, 239, 411, 334, 33, 401, 323, 388, 82, 244, 365, 336, 410, 114, 447, 460, 319, 250, 12, 81, 302, 269, 317, 235, 139, 405, 430, 229, 149, 303, 393, 285, 152, 246, 115, 17, 132, 262, 213, 109, 207, 117, 369, 20, 376, 416, 75, 375, 465, 423, 65, 208, 332, 325, 266, 234, 249, 218, 105, 47, 320, 421, 116, 340, 85, 468, 89, 318, 452, 88, 22, 224, 216, 101, 122, 68, 56, 259, 160, 144, 467, 373, 425, 455, 424, 69, 330, 97, 159, 197, 104, 349, 196, 394, 148, 225, 247, 359, 190, 9, 120, 212, 240, 392, 54, 25, 41, 92, 370, 290, 368, 241, 463, 253, 374, 138, 72, 272, 316, 345, 356, 226, 378, 422, 161, 83, 380, 267, 37, 248, 23, 232, 331, 142, 50, 146, 357, 34, 387, 231, 203, 99, 123, 458, 350, 310, 15, 322, 305, 219, 62, 113, 390, 182, 129, 238, 448, 90, 466, 221, 327, 337, 473, 185, 395, 157, 346, 110, 29, 222, 193, 358, 16, 333, 210, 136, 355, 127, 399, 64, 461, 437, 124, 206, 94, 292, 131, 215, 126, 389, 103, 21, 289, 275, 438, 329, 147, 128, 187, 86, 415, 53, 431, 471, 242, 271, 141, 344, 133, 278, 77, 436, 125, 107, 223, 76, 440, 52, 176, 71, 408, 10, 35, 258, 276, 57, 217, 28, 162, 95, 27, 459, 429, 293, 270, 184, 382, 441, 366, 420, 414, 439, 364, 301, 43, 288, 236, 169, 263, 291, 11, 295, 287, 134, 402, 98, 313, 300, 36, 183, 108, 396, 443, 130, 354, 294, 199, 299, 143, 80, 201, 260, 96, 111, 202, 118, 60, 58, 348, 195, 191, 200, 435, 457, 198, 14, 456, 280, 309, 233, 119, 6, 51, 66, 73, 26, 93, 174, 409, 59, 362, 367, 8, 261, 462, 7, 386, 177, 67, 472, 361, 32, 308, 84, 151, 326, 363, 328, 372, 102, 18, 385, 31, 335, 55, 135, 341, 70, 153, 46, 407, 243, 360, 39, 453 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.65", "11 -0.14", "12 -0.15", "13 -0.3", "15 0.66", "16 -0.15", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "29 0.36", "3 -0.53", "30 0.15", "34 0.27", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.9", "40 0.15", "41 0.15", "42 0.15", "43 0.5", "44 0.45", "5 0.03", "6 0.33", "7 0.18", "8 0.41", "9 -0.18" } }, { 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 { 6, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "1 5 cation", "1 5 donor", "3 1 2 15 anion", "5 5 9 10 12 13 rings", "6 10 12 16 18 20 21 rings", "6 11 17 19 22 23 24 rings" } } }, count { heavy-atom 24, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }