PC-Compounds ::= { { id { id cid 11605556 }, 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 }, element { p, o, o, o, o, o, o, n, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 22, 23, 23, 23, 25, 25, 25, 26, 26, 27, 27, 28, 29, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 5, 6, 7, 11, 17, 18, 15, 41, 16, 42, 19, 50, 18, 20, 21, 21, 22, 20, 28, 23, 44, 24, 28, 29, 30, 52, 24, 53, 54, 16, 17, 35, 18, 36, 19, 37, 38, 39, 40, 22, 43, 24, 25, 45, 46, 26, 47, 48, 27, 30, 29, 31, 49, 32, 51, 33, 55, 34, 56, 34, 57, 58 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 15, above 3, top 16, bottom 17, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 4, top 15, bottom 18, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 15, bottom 19, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 2, top 8, bottom 16, below 38, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { -36371, 10, -4 }, { -15406, 10, -4 }, { -42524, 10, -4 }, { -15999, 10, -4 }, { -3496, 10, -3 }, { -51428, 10, -4 }, { -34998, 10, -4 }, { -528, 10, -4 }, { 4772, 10, -4 }, { 19094, 10, -4 }, { -26113, 10, -4 }, { 34886, 10, -4 }, { 31809, 10, -4 }, { 30808, 10, -4 }, { -31517, 10, -4 }, { -18503, 10, -4 }, { -293, 10, -2 }, { -8221, 10, -4 }, { -37907, 10, -4 }, { 11681, 10, -4 }, { -4225, 10, -4 }, { 14767, 10, -4 }, { -11765, 10, -4 }, { 2688, 10, -3 }, { -411, 10, -3 }, { 10707, 10, -4 }, { 17994, 10, -4 }, { 30559, 10, -4 }, { 31344, 10, -4 }, { 19247, 10, -4 }, { 1471, 10, -3 }, { 41616, 10, -4 }, { 2488, 10, -3 }, { 3812, 10, -3 }, { -33024, 10, -4 }, { -1881, 10, -3 }, { -31125, 10, -4 }, { -921, 10, -4 }, { -35717, 10, -4 }, { -48554, 10, -4 }, { -42829, 10, -4 }, { -23373, 10, -4 }, { -1359, 10, -3 }, { -28091, 10, -4 }, { -8475, 10, -4 }, { -952, 10, -3 }, { -6244, 10, -4 }, { -7624, 10, -4 }, { 37219, 10, -4 }, { -59026, 10, -4 }, { 1767, 10, -3 }, { 40213, 10, -4 }, { 39657, 10, -4 }, { 24853, 10, -4 }, { 4448, 10, -4 }, { 51925, 10, -4 }, { 224, 10, -2 }, { 45858, 10, -4 } }, y { { -17487, 10, -4 }, { 3824, 10, -4 }, { 27144, 10, -4 }, { 38937, 10, -4 }, { -38, 10, -2 }, { -22317, 10, -4 }, { -14892, 10, -4 }, { 16431, 10, -4 }, { 12436, 10, -4 }, { 2906, 10, -3 }, { -28766, 10, -4 }, { 31598, 10, -4 }, { -35147, 10, -4 }, { 22502, 10, -4 }, { 2079, 10, -3 }, { 27508, 10, -4 }, { 674, 10, -3 }, { 16303, 10, -4 }, { -3768, 10, -4 }, { 22273, 10, -4 }, { 1065, 10, -3 }, { 19686, 10, -4 }, { -26517, 10, -4 }, { 24641, 10, -4 }, { -35876, 10, -4 }, { -33594, 10, -4 }, { -2463, 10, -3 }, { 33349, 10, -4 }, { -25778, 10, -4 }, { -39949, 10, -4 }, { -1559, 10, -3 }, { -18306, 10, -4 }, { -8051, 10, -4 }, { -9404, 10, -4 }, { 21069, 10, -4 }, { 30717, 10, -4 }, { 6376, 10, -4 }, { 16514, 10, -4 }, { -13612, 10, -4 }, { -1634, 10, -4 }, { 36315, 10, -4 }, { 45128, 10, -4 }, { 5496, 10, -4 }, { -38509, 10, -4 }, { -27883, 10, -4 }, { -16198, 10, -4 }, { -46324, 10, -4 }, { -3453, 10, -3 }, { 38956, 10, -4 }, { -17356, 10, -4 }, { -47423, 10, -4 }, { -38053, 10, -4 }, { 26202, 10, -4 }, { 17311, 10, -4 }, { -14432, 10, -4 }, { -19348, 10, -4 }, { -1051, 10, -4 }, { -3438, 10, -4 } }, z { { -13538, 10, -4 }, { 13507, 10, -4 }, { 1665, 10, -3 }, { 6296, 10, -4 }, { -4865, 10, -4 }, { -9781, 10, -4 }, { -28317, 10, -4 }, { 115, 10, -4 }, { -21229, 10, -4 }, { 6903, 10, -4 }, { -7026, 10, -4 }, { -1153, 10, -3 }, { -5078, 10, -4 }, { -33286, 10, -4 }, { 10417, 10, -4 }, { 14227, 10, -4 }, { 15772, 10, -4 }, { 1255, 10, -3 }, { 8994, 10, -4 }, { -1981, 10, -4 }, { -11783, 10, -4 }, { -15241, 10, -4 }, { -7945, 10, -4 }, { -19961, 10, -4 }, { 1442, 10, -4 }, { 858, 10, -4 }, { 8929, 10, -4 }, { 1191, 10, -4 }, { 4997, 10, -4 }, { -7645, 10, -4 }, { 19226, 10, -4 }, { 10872, 10, -4 }, { 25194, 10, -4 }, { 21065, 10, -4 }, { -433, 10, -4 }, { 24716, 10, -4 }, { 26588, 10, -4 }, { 20722, 10, -4 }, { 1325, 10, -3 }, { 10345, 10, -4 }, { 13438, 10, -4 }, { 763, 10, -3 }, { -13144, 10, -4 }, { -9289, 10, -4 }, { -1831, 10, -3 }, { -5162, 10, -4 }, { -1183, 10, -4 }, { 11754, 10, -4 }, { 7661, 10, -4 }, { -13507, 10, -4 }, { -15295, 10, -4 }, { -9882, 10, -4 }, { -36479, 10, -4 }, { -39597, 10, -4 }, { 22583, 10, -4 }, { 766, 10, -3 }, { 33129, 10, -4 }, { 25829, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00B1163400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 436336, 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 { 97136, 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 { "10165383 225 14228165451687868596", "11513181 2 17917705803806315590", "12156800 1 17846228734511114918", "12422481 6 17250843321552098512", "12712778 12 17256789626453540328", "12788726 201 18057048127626953897", "133893 2 17894636967122200533", "1361 2 17401744351523241509", "140371 6 18411972568459541535", "14400156 260 17917724479299336793", "14932701 244 11014464053194233802", "1813 80 17608106268628319040", "21033648 29 17481128013017016385", "21421861 104 18341623637328919771", "469060 322 18043796607283439018", "513532 50 17127041687592051566", "6287921 2 18342172220501061842" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63347, 10, -2 }, { 766, 10, -2 }, { 613, 10, -2 }, { 252, 10, -2 }, { 397, 10, -2 }, { 8, 10, -2 }, { -9, 10, -1 }, { 206, 10, -2 }, { 78, 10, -2 }, { -267, 10, -2 }, { -164, 10, -2 }, { -59, 10, -2 }, { -101, 10, -2 }, { -419, 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 { 1369737, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3504, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 76, 333, 40, 136, 355, 28, 2, 322, 222, 71, 25, 265, 96, 124, 310, 32, 168, 151, 292, 309, 8, 10, 173, 352, 111, 128, 247, 85, 176, 110, 339, 353, 228, 75, 50, 194, 242, 329, 31, 153, 261, 288, 148, 57, 301, 336, 121, 348, 152, 61, 236, 302, 53, 81, 123, 263, 16, 159, 217, 299, 107, 258, 304, 34, 80, 209, 221, 56, 11, 271, 155, 146, 27, 315, 127, 119, 3, 43, 122, 245, 275, 298, 272, 64, 35, 15, 138, 24, 267, 188, 100, 69, 350, 175, 334, 105, 65, 92, 187, 289, 82, 243, 44, 19, 143, 230, 200, 21, 129, 349, 220, 201, 49, 106, 195, 252, 132, 150, 203, 307, 38, 327, 33, 266, 184, 158, 300, 177, 231, 248, 134, 157, 235, 36, 141, 290, 166, 227, 213, 154, 317, 142, 274, 139, 59, 179, 193, 308, 93, 189, 190, 99, 251, 216, 343, 90, 149, 249, 6, 250, 83, 341, 346, 294, 37, 325, 270, 295, 63, 303, 66, 41, 291, 313, 68, 331, 103, 205, 197, 254, 256, 284, 319, 314, 147, 101, 161, 225, 354, 283, 328, 255, 4, 87, 244, 215, 45, 239, 280, 17, 164, 22, 113, 259, 260, 199, 52, 79, 316, 276, 73, 347, 131, 332, 42, 320, 172, 55, 120, 18, 47, 306, 26, 95, 112, 330, 196, 240, 74, 211, 269, 198, 54, 281, 174, 7, 102, 202, 237, 98, 91, 287, 233, 48, 253, 46, 238, 115, 246, 229, 30, 264, 108, 223, 312, 293, 20, 204, 12, 77, 118, 182, 185, 9, 162, 126, 133, 286, 62, 234, 218, 13, 278, 125, 14, 344, 181, 163, 167, 212, 156, 232, 29, 130, 183, 5, 345, 186, 144, 210, 137, 214, 262, 268, 135, 279, 97, 114, 39, 170, 282, 70, 145, 219, 342, 311, 109, 224, 116, 78, 241, 192, 191, 72, 337, 305, 206, 324, 169, 67, 58, 208, 257, 326, 60, 23, 351, 89, 84, 86, 318, 104, 297, 285, 117, 140, 165, 321, 171, 277, 94, 88, 207, 180, 323, 226, 51, 160, 335, 178, 273, 340, 338, 296 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 1.51", "10 -0.57", "11 -0.9", "12 -0.62", "13 0.03", "14 -0.9", "15 0.28", "16 0.28", "17 0.28", "18 0.54", "19 0.28", "2 -0.56", "20 0.11", "21 0.04", "22 0.23", "23 0.27", "24 0.41", "25 0.18", "26 -0.18", "28 0.47", "29 -0.15", "3 -0.68", "30 -0.3", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "4 -0.68", "41 0.4", "42 0.4", "43 0.15", "44 0.36", "49 0.15", "5 -0.55", "50 0.5", "51 0.15", "52 0.27", "53 0.4", "54 0.4", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.77", "7 -0.7", "8 0.05", "9 -0.57" } }, { 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 { "19", "1 13 cation", "1 13 donor", "1 14 cation", "1 14 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "3 10 12 28 cation", "3 8 10 20 cation", "3 8 9 21 cation", "5 13 26 27 29 30 rings", "5 2 15 16 17 18 rings", "5 8 9 20 21 22 rings", "6 10 12 20 22 24 28 rings", "6 27 29 31 32 33 34 rings" } } }, count { heavy-atom 34, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }