PC-Compound ::= { id { id cid 33338 }, 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 }, element { o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 8, 33, 14, 18, 15, 45, 17, 46, 18, 7, 9, 12, 8, 11, 22, 10, 23, 10, 24, 25, 26, 27, 13, 14, 13, 28, 29, 30, 31, 32, 16, 17, 18, 19, 20, 34, 21, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, order { single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 8, bottom 11, below 22, parity any, type tetrahedral }, tetrahedral { center 8, above 1, top 10, bottom 7, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 16, bottom 17, below 18, parity any, type tetrahedral }, tetrahedral { center 17, above 4, top 15, bottom 21, below 35, 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 }, conformers { { x { { -18131, 10, -4 }, { 5383, 10, -4 }, { 39934, 10, -4 }, { 1972, 10, -3 }, { 19474, 10, -4 }, { -36356, 10, -4 }, { -23553, 10, -4 }, { -27254, 10, -4 }, { -47252, 10, -4 }, { -41148, 10, -4 }, { -17947, 10, -4 }, { -36865, 10, -4 }, { -25454, 10, -4 }, { -5485, 10, -4 }, { 28233, 10, -4 }, { 24772, 10, -4 }, { 31488, 10, -4 }, { 17429, 10, -4 }, { 34984, 10, -4 }, { 22234, 10, -4 }, { 35794, 10, -4 }, { -16679, 10, -4 }, { -27563, 10, -4 }, { -50148, 10, -4 }, { -56102, 10, -4 }, { -40643, 10, -4 }, { -46751, 10, -4 }, { -35507, 10, -4 }, { -46378, 10, -4 }, { -23473, 10, -4 }, { -2974, 10, -4 }, { -6913, 10, -4 }, { -9314, 10, -4 }, { 15291, 10, -4 }, { 39532, 10, -4 }, { 44959, 10, -4 }, { 3213, 10, -3 }, { 35623, 10, -4 }, { 18365, 10, -4 }, { 31418, 10, -4 }, { 14809, 10, -4 }, { 44755, 10, -4 }, { 3796, 10, -3 }, { 27817, 10, -4 }, { 37674, 10, -4 }, { 18123, 10, -4 } }, y { { -24164, 10, -4 }, { 494, 10, -3 }, { -3086, 10, -4 }, { 13124, 10, -4 }, { 5624, 10, -4 }, { 3707, 10, -4 }, { -1255, 10, -4 }, { -13581, 10, -4 }, { -3612, 10, -4 }, { -17221, 10, -4 }, { 10239, 10, -4 }, { 1823, 10, -3 }, { 21136, 10, -4 }, { 9137, 10, -4 }, { -89, 10, -3 }, { -1461, 10, -3 }, { 10431, 10, -4 }, { 3562, 10, -4 }, { -19617, 10, -4 }, { -25639, 10, -4 }, { 23545, 10, -4 }, { -3818, 10, -4 }, { -11489, 10, -4 }, { 96, 10, -3 }, { -425, 10, -3 }, { -23252, 10, -4 }, { -22974, 10, -4 }, { 23717, 10, -4 }, { 21426, 10, -4 }, { 3085, 10, -3 }, { 18817, 10, -4 }, { 1843, 10, -4 }, { -21049, 10, -4 }, { -13421, 10, -4 }, { 744, 10, -3 }, { -20503, 10, -4 }, { -2947, 10, -3 }, { -129, 10, -2 }, { -34645, 10, -4 }, { -28505, 10, -4 }, { -22624, 10, -4 }, { 22263, 10, -4 }, { 31025, 10, -4 }, { 2778, 10, -3 }, { -9081, 10, -4 }, { 5433, 10, -4 } }, z { { -2435, 10, -4 }, { -4008, 10, -4 }, { -8372, 10, -4 }, { 17471, 10, -4 }, { -22168, 10, -4 }, { 9425, 10, -4 }, { 35, 10, -2 }, { -4775, 10, -4 }, { 279, 10, -3 }, { 169, 10, -4 }, { -4315, 10, -4 }, { 6675, 10, -4 }, { -2486, 10, -4 }, { -12318, 10, -4 }, { -325, 10, -4 }, { 6205, 10, -4 }, { 9752, 10, -4 }, { -1026, 10, -3 }, { 1646, 10, -3 }, { -4208, 10, -4 }, { 3223, 10, -4 }, { 1166, 10, -3 }, { -15537, 10, -4 }, { -6762, 10, -4 }, { 9188, 10, -4 }, { 9321, 10, -4 }, { -7267, 10, -4 }, { 16058, 10, -4 }, { 228, 10, -3 }, { -6778, 10, -4 }, { -16823, 10, -4 }, { -20374, 10, -4 }, { -5102, 10, -4 }, { 11629, 10, -4 }, { 16555, 10, -4 }, { 12036, 10, -4 }, { 20306, 10, -4 }, { 2507, 10, -3 }, { 699, 10, -4 }, { -9431, 10, -4 }, { -11653, 10, -4 }, { -2915, 10, -4 }, { 10934, 10, -4 }, { -2969, 10, -4 }, { -15673, 10, -4 }, { 23192, 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 "0000823A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 397097, 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 { 56196, 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 17986946534767954265", "10616163 171 18410018766329638511", "11552529 35 17417810707717955151", "11578080 2 17750776922112224029", "12363563 72 15719382936807260868", "12500047 106 18338795602753550709", "12553582 1 18187939433810902677", "12633257 1 18272087132847777449", "13224815 77 18114177544825159721", "13533116 47 18341609275048400775", "13583140 156 18271230651997628237", "14081887 123 18199176476774442035", "14178342 30 18335979860753760696", "14223421 5 18412823590242155501", "14289901 80 18410291436533637289", "14866123 147 16039160152612077798", "17804303 29 18266181617076983686", "1813 80 17167865274905497509", "19862831 5 11312058746719819033", "20442098 301 18334013865243859567", "2255824 54 17751095805805286884", "22646028 28 18113339704333249487", "23559900 14 18130234756734288069", "339767 52 18041271175382354507", "3797600 57 17631451340100871192", "5104073 3 18408608033134659633", "6442390 28 18197214965653340344", "7064713 232 18268423542971930115", "7097593 13 18336543837246674244", "8988823 20 18271794766314155741", "90316 7 18334583412921825045", "9709674 26 18411423903561643175", "9882013 296 18200311151225870485" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39784, 10, -2 }, { 899, 10, -2 }, { 265, 10, -2 }, { 137, 10, -2 }, { 335, 10, -2 }, { 61, 10, -2 }, { -11, 10, -2 }, { 7, 10, -1 }, { 207, 10, -2 }, { -53, 10, -2 }, { 3, 10, -1 }, { -111, 10, -2 }, { -16, 10, -2 }, { -4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 816386, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2324, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 288, 320, 35, 372, 95, 265, 330, 105, 326, 76, 62, 355, 284, 178, 348, 295, 167, 234, 229, 276, 252, 40, 106, 315, 333, 196, 102, 267, 226, 262, 131, 366, 248, 195, 281, 291, 345, 270, 301, 317, 31, 296, 186, 30, 237, 171, 153, 264, 120, 217, 361, 128, 253, 111, 199, 298, 77, 304, 338, 319, 78, 58, 335, 233, 14, 286, 279, 352, 83, 300, 94, 137, 369, 86, 259, 343, 354, 206, 146, 293, 329, 158, 373, 61, 261, 75, 118, 213, 219, 274, 257, 166, 65, 321, 241, 308, 121, 73, 89, 126, 29, 46, 263, 292, 339, 350, 41, 358, 81, 114, 93, 51, 159, 242, 221, 28, 181, 74, 258, 363, 152, 205, 285, 148, 55, 172, 49, 337, 283, 174, 347, 97, 269, 202, 207, 115, 21, 260, 184, 188, 256, 134, 371, 143, 273, 37, 324, 208, 251, 107, 341, 85, 332, 26, 302, 222, 160, 244, 192, 340, 289, 211, 310, 82, 277, 223, 232, 39, 275, 20, 346, 66, 44, 24, 362, 309, 157, 306, 278, 16, 54, 218, 191, 282, 135, 290, 303, 169, 25, 84, 170, 147, 88, 133, 116, 67, 8, 12, 230, 142, 336, 22, 156, 227, 255, 312, 13, 110, 9, 173, 141, 243, 311, 356, 357, 123, 316, 43, 351, 182, 287, 50, 307, 246, 68, 139, 34, 175, 161, 56, 47, 15, 151, 57, 349, 190, 80, 109, 96, 203, 180, 149, 325, 334, 101, 163, 144, 69, 212, 38, 45, 271, 154, 19, 112, 280, 136, 168, 164, 189, 150, 214, 42, 162, 17, 2, 113, 250, 238, 79, 72, 3, 27, 32, 359, 215, 140, 60, 193, 318, 210, 99, 322, 23, 370, 368, 108, 127, 365, 132, 353, 100, 266, 4, 228, 367, 18, 104, 138, 130, 299, 87, 177, 323, 48, 183, 327, 103, 231, 185, 328, 364, 198, 64, 216, 70, 360, 239, 33, 53, 52, 268, 297, 249, 235, 224, 197, 5, 272, 331, 36, 247, 63, 342, 314, 59, 11, 117, 305, 122, 201, 200, 7, 204, 194, 254, 90, 145, 10, 294, 91, 236, 176, 119, 124, 313, 245, 165, 240, 92, 179, 98, 225, 209, 125, 187, 129, 220, 71, 344, 155 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "20", "1 -0.68", "11 -0.28", "12 0.41", "13 -0.29", "14 0.42", "15 0.34", "17 0.28", "18 0.66", "2 -0.43", "3 -0.68", "30 0.15", "33 0.4", "4 -0.68", "45 0.4", "46 0.4", "5 -0.57", "6 -0.81", "7 0.41", "8 0.28", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 68, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "11", "1 1 acceptor", "1 1 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 cation", "3 16 19 20 hydrophobe", "5 6 7 11 12 13 rings", "5 6 7 8 9 10 rings" } } }, count { heavy-atom 21, atom-chiral 4, atom-chiral-def 1, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }