PC-Compounds ::= { { id { id cid 70407674 }, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, element { f, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31 }, aid2 { 20, 17, 17, 23, 52, 29, 31, 6, 8, 9, 32, 7, 12, 33, 10, 11, 13, 9, 34, 35, 36, 37, 14, 38, 39, 15, 40, 41, 17, 42, 43, 18, 19, 16, 44, 45, 16, 46, 47, 48, 49, 20, 50, 21, 51, 22, 22, 53, 54, 24, 55, 56, 25, 57, 58, 26, 59, 60, 27, 61, 62, 28, 29, 30, 63, 64, 31, 65, 66 }, order { single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 7, bottom 12, below 33, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 6268, 10, -3 }, { 4412, 10, -4 }, { -6879, 10, -4 }, { -67277, 10, -4 }, { 7608, 10, -4 }, { 892, 10, -3 }, { 18343, 10, -4 }, { -29, 10, -2 }, { -4425, 10, -4 }, { 18093, 10, -4 }, { 12389, 10, -4 }, { 14205, 10, -4 }, { 32186, 10, -4 }, { 25462, 10, -4 }, { 19963, 10, -4 }, { 20149, 10, -4 }, { 3556, 10, -4 }, { 41361, 10, -4 }, { 35518, 10, -4 }, { 53868, 10, -4 }, { 48024, 10, -4 }, { 57199, 10, -4 }, { -18213, 10, -4 }, { -29633, 10, -4 }, { -35096, 10, -4 }, { -46436, 10, -4 }, { -5169, 10, -3 }, { -46248, 10, -4 }, { -62098, 10, -4 }, { -51308, 10, -4 }, { -61733, 10, -4 }, { 16726, 10, -4 }, { -1008, 10, -4 }, { -9839, 10, -4 }, { -438, 10, -4 }, { -3043, 10, -4 }, { -12177, 10, -4 }, { 22259, 10, -4 }, { 7647, 10, -4 }, { 1976, 10, -4 }, { 11956, 10, -4 }, { 21986, 10, -4 }, { 18334, 10, -4 }, { 36198, 10, -4 }, { 24358, 10, -4 }, { 15142, 10, -4 }, { 30233, 10, -4 }, { 9972, 10, -4 }, { 26268, 10, -4 }, { 39311, 10, -4 }, { 28799, 10, -4 }, { -6453, 10, -4 }, { 50618, 10, -4 }, { 66934, 10, -4 }, { -21524, 10, -4 }, { -14952, 10, -4 }, { -37706, 10, -4 }, { -26173, 10, -4 }, { -38697, 10, -4 }, { -27083, 10, -4 }, { -42949, 10, -4 }, { -54636, 10, -4 }, { -3806, 10, -3 }, { -66745, 10, -4 }, { -47215, 10, -4 }, { -66033, 10, -4 } }, y { { 13157, 10, -4 }, { 38048, 10, -4 }, { 24536, 10, -4 }, { -15961, 10, -4 }, { 2064, 10, -4 }, { 3058, 10, -4 }, { -8037, 10, -4 }, { -6903, 10, -4 }, { 8001, 10, -4 }, { -7523, 10, -4 }, { -21861, 10, -4 }, { 16836, 10, -4 }, { -5426, 10, -4 }, { -19215, 10, -4 }, { -33613, 10, -4 }, { -32675, 10, -4 }, { 27713, 10, -4 }, { 2856, 10, -4 }, { -11355, 10, -4 }, { 521, 10, -3 }, { -9003, 10, -4 }, { -719, 10, -4 }, { 33219, 10, -4 }, { 30511, 10, -4 }, { 16248, 10, -4 }, { 13851, 10, -4 }, { -253, 10, -4 }, { -10385, 10, -4 }, { -3531, 10, -4 }, { -23302, 10, -4 }, { -25548, 10, -4 }, { 3978, 10, -4 }, { 1361, 10, -4 }, { -121, 10, -2 }, { -12252, 10, -4 }, { 12642, 10, -4 }, { 12547, 10, -4 }, { 1575, 10, -4 }, { -7832, 10, -4 }, { -22438, 10, -4 }, { -23638, 10, -4 }, { 20378, 10, -4 }, { 17237, 10, -4 }, { -18567, 10, -4 }, { -18551, 10, -4 }, { -43005, 10, -4 }, { -34045, 10, -4 }, { -34113, 10, -4 }, { -40765, 10, -4 }, { 7661, 10, -4 }, { -17795, 10, -4 }, { 15987, 10, -4 }, { -13598, 10, -4 }, { 1119, 10, -4 }, { 31649, 10, -4 }, { 43633, 10, -4 }, { 37675, 10, -4 }, { 32258, 10, -4 }, { 14521, 10, -4 }, { 8975, 10, -4 }, { 15838, 10, -4 }, { 20914, 10, -4 }, { -8333, 10, -4 }, { 3939, 10, -4 }, { -31356, 10, -4 }, { -35447, 10, -4 } }, z { { -5032, 10, -4 }, { 2997, 10, -4 }, { -12153, 10, -4 }, { -6351, 10, -4 }, { 15831, 10, -4 }, { 827, 10, -4 }, { -4391, 10, -4 }, { 21693, 10, -4 }, { 22548, 10, -4 }, { -19968, 10, -4 }, { -36, 10, -3 }, { -3463, 10, -4 }, { 1937, 10, -4 }, { -26571, 10, -4 }, { -6569, 10, -4 }, { -2178, 10, -3 }, { -3577, 10, -4 }, { -4528, 10, -4 }, { 14117, 10, -4 }, { 1184, 10, -4 }, { 19828, 10, -4 }, { 13364, 10, -4 }, { -14396, 10, -4 }, { -4655, 10, -4 }, { -5807, 10, -4 }, { 4191, 10, -4 }, { 3385, 10, -4 }, { 112, 10, -2 }, { -5155, 10, -4 }, { 10248, 10, -4 }, { 1403, 10, -4 }, { 2132, 10, -3 }, { -3532, 10, -4 }, { 15203, 10, -4 }, { 30784, 10, -4 }, { 32239, 10, -4 }, { 16525, 10, -4 }, { -24315, 10, -4 }, { -23388, 10, -4 }, { -3846, 10, -4 }, { 10395, 10, -4 }, { 3416, 10, -4 }, { -13545, 10, -4 }, { -2446, 10, -3 }, { -37457, 10, -4 }, { -3611, 10, -4 }, { -278, 10, -3 }, { -25619, 10, -4 }, { -25925, 10, -4 }, { -14019, 10, -4 }, { 19657, 10, -4 }, { -17613, 10, -4 }, { 29322, 10, -4 }, { 17811, 10, -4 }, { -24716, 10, -4 }, { -13447, 10, -4 }, { -6589, 10, -4 }, { 5607, 10, -4 }, { -16027, 10, -4 }, { -4024, 10, -4 }, { 14406, 10, -4 }, { 2373, 10, -4 }, { 18041, 10, -4 }, { -11515, 10, -4 }, { 16238, 10, -4 }, { 288, 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 "043255FA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 816649, 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 { 30447, 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 { "10169797 241 17827665821755443147", "10815517 723 17844233241124043015", "11828532 37 17605000393974228771", "11963148 33 18336818728160768294", "12977781 61 17980189786897649734", "13911882 115 18272935977146354087", "15927050 60 17692531534807701436", "17349148 13 16444486567586251656", "21223535 225 13190601812518149527", "21781051 124 18202284672399644278", "255183 313 17845066594155752182", "32027 91 17764024666937015375", "329604 57 18187081762927595789", "4280585 95 18186792604781848569", "437795 51 17417524843321721656", "439807 62 17676491700847559947", "613672 6 18408611362087910255" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61486, 10, -2 }, { 1429, 10, -2 }, { 402, 10, -2 }, { 208, 10, -2 }, { 1368, 10, -2 }, { 116, 10, -2 }, { 9, 10, -2 }, { -587, 10, -2 }, { -217, 10, -2 }, { 235, 10, -2 }, { 194, 10, -2 }, { -169, 10, -2 }, { -89, 10, -2 }, { 161, 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 { 1292387, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3469, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 57, 68, 314, 274, 42, 45, 156, 331, 330, 287, 230, 65, 370, 103, 142, 401, 189, 89, 244, 235, 167, 185, 172, 79, 33, 171, 343, 390, 308, 240, 297, 289, 241, 140, 381, 264, 286, 275, 252, 55, 376, 341, 383, 365, 116, 202, 296, 364, 64, 195, 24, 354, 61, 69, 232, 303, 19, 200, 239, 312, 295, 373, 395, 170, 253, 183, 131, 54, 323, 326, 208, 276, 15, 144, 272, 50, 214, 44, 114, 12, 205, 165, 152, 254, 246, 282, 63, 357, 46, 22, 136, 141, 104, 320, 324, 176, 247, 273, 169, 243, 300, 267, 248, 164, 388, 351, 327, 43, 198, 96, 363, 132, 358, 76, 316, 201, 359, 20, 397, 268, 224, 94, 122, 393, 311, 92, 352, 284, 225, 9, 147, 59, 313, 228, 191, 196, 255, 367, 369, 160, 242, 384, 99, 290, 175, 356, 372, 115, 333, 150, 162, 48, 353, 100, 18, 398, 74, 84, 329, 138, 227, 309, 328, 278, 151, 336, 305, 319, 302, 108, 332, 271, 277, 88, 259, 118, 294, 111, 325, 279, 52, 236, 127, 178, 344, 77, 229, 159, 281, 349, 387, 7, 360, 146, 75, 86, 120, 221, 379, 177, 209, 117, 153, 292, 338, 346, 251, 148, 207, 260, 107, 310, 112, 362, 261, 53, 350, 342, 8, 67, 35, 28, 391, 335, 203, 307, 31, 219, 93, 149, 90, 216, 231, 378, 212, 256, 157, 361, 129, 102, 380, 143, 16, 126, 366, 193, 355, 187, 66, 37, 238, 317, 135, 315, 400, 173, 385, 155, 223, 36, 402, 265, 233, 280, 184, 245, 133, 98, 60, 49, 139, 27, 348, 298, 121, 377, 392, 134, 137, 293, 32, 154, 217, 306, 371, 318, 291, 210, 211, 299, 188, 249, 83, 25, 266, 257, 6, 258, 72, 23, 26, 182, 304, 124, 374, 301, 70, 181, 321, 38, 215, 322, 119, 174, 145, 80, 29, 206, 190, 269, 186, 199, 337, 179, 339, 85, 41, 73, 285, 87, 163, 5, 204, 125, 91, 237, 389, 123, 113, 3, 47, 14, 58, 106, 340, 78, 220, 194, 270, 105, 250, 382, 192, 404, 97, 109, 158, 375, 82, 386, 13, 180, 334, 262, 71, 51, 34, 17, 234, 345, 95, 62, 403, 110, 30, 213, 10, 21, 161, 394, 128, 197, 2, 56, 226, 263, 130, 166, 168, 218, 347, 368, 222, 396, 11, 39, 399, 288, 81, 283, 40, 4, 101 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.19", "12 0.06", "13 -0.14", "17 0.57", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.19", "21 -0.15", "22 -0.15", "23 0.3", "26 0.14", "27 -0.14", "28 -0.15", "29 0.16", "3 -0.73", "30 -0.15", "31 0.16", "32 0.1", "34 0.1", "35 0.1", "36 0.1", "37 0.1", "4 -0.62", "5 -0.19", "50 0.15", "51 0.15", "52 0.37", "53 0.15", "54 0.15", "6 0.09", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 0.14", "8 -0.2", "9 -0.2" } }, { 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 { 128, 10, -1 } }, { 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 2 acceptor", "1 3 donor", "1 4 acceptor", "6 13 18 19 20 21 22 rings", "6 4 27 28 29 30 31 rings", "6 7 10 11 14 15 16 rings" } } }, count { heavy-atom 31, 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 2 } } }