PC-Compounds ::= { { id { id cid 2156586 }, 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 }, element { cl, s, s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 22, 25, 26, 26, 27, 27, 28 }, aid2 { 24, 8, 14, 25, 28, 23, 9, 10, 29, 15, 23, 40, 8, 10, 12, 9, 11, 13, 18, 19, 16, 30, 17, 33, 15, 31, 32, 34, 35, 17, 36, 37, 20, 38, 21, 39, 24, 43, 24, 44, 23, 25, 41, 42, 26, 27, 45, 28, 46, 47 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -26515, 10, -4 }, { 5488, 10, -4 }, { -42189, 10, -4 }, { -25858, 10, -4 }, { 31807, 10, -4 }, { -19615, 10, -4 }, { 32775, 10, -4 }, { 19212, 10, -4 }, { 18938, 10, -4 }, { 40469, 10, -4 }, { 7904, 10, -4 }, { 39266, 10, -4 }, { 54382, 10, -4 }, { 4722, 10, -4 }, { -6664, 10, -4 }, { 53178, 10, -4 }, { 60601, 10, -4 }, { 3874, 10, -4 }, { 1334, 10, -4 }, { -6776, 10, -4 }, { -9315, 10, -4 }, { -41385, 10, -4 }, { -28251, 10, -4 }, { -13371, 10, -4 }, { -40117, 10, -4 }, { -37426, 10, -4 }, { -37023, 10, -4 }, { -39444, 10, -4 }, { 34605, 10, -4 }, { 33666, 10, -4 }, { 3438, 10, -4 }, { 14225, 10, -4 }, { 60169, 10, -4 }, { -669, 10, -3 }, { -5162, 10, -4 }, { 58239, 10, -4 }, { 71398, 10, -4 }, { 8913, 10, -4 }, { 4366, 10, -4 }, { -22586, 10, -4 }, { -44184, 10, -4 }, { -4921, 10, -3 }, { -9831, 10, -4 }, { -14371, 10, -4 }, { -3582, 10, -3 }, { -35055, 10, -4 }, { -39721, 10, -4 } }, y { { 47336, 10, -4 }, { -14576, 10, -4 }, { 5084, 10, -4 }, { -39147, 10, -4 }, { 1453, 10, -3 }, { -2277, 10, -3 }, { -7617, 10, -4 }, { -3736, 10, -4 }, { 9936, 10, -4 }, { 4031, 10, -4 }, { 19023, 10, -4 }, { -19956, 10, -4 }, { 3953, 10, -4 }, { -18581, 10, -4 }, { -28156, 10, -4 }, { -20187, 10, -4 }, { -8404, 10, -4 }, { 22087, 10, -4 }, { 24681, 10, -4 }, { 30851, 10, -4 }, { 33446, 10, -4 }, { -21379, 10, -4 }, { -28789, 10, -4 }, { 3653, 10, -3 }, { -11444, 10, -4 }, { -13979, 10, -4 }, { -1943, 10, -4 }, { 9174, 10, -4 }, { 24216, 10, -4 }, { -29257, 10, -4 }, { -9288, 10, -4 }, { -23081, 10, -4 }, { 13121, 10, -4 }, { -30156, 10, -4 }, { -37767, 10, -4 }, { -29677, 10, -4 }, { -8814, 10, -4 }, { 17742, 10, -4 }, { 22365, 10, -4 }, { -14369, 10, -4 }, { -16681, 10, -4 }, { -28686, 10, -4 }, { 33159, 10, -4 }, { 37784, 10, -4 }, { -23859, 10, -4 }, { -1462, 10, -4 }, { 19505, 10, -4 } }, z { { 8959, 10, -4 }, { -1177, 10, -4 }, { -1853, 10, -4 }, { 1311, 10, -4 }, { -803, 10, -4 }, { 16553, 10, -4 }, { -3315, 10, -4 }, { -1451, 10, -4 }, { 65, 10, -4 }, { -2866, 10, -4 }, { 2225, 10, -4 }, { -5346, 10, -4 }, { -4354, 10, -4 }, { 16477, 10, -4 }, { 1972, 10, -3 }, { -6849, 10, -4 }, { -6358, 10, -4 }, { 15205, 10, -4 }, { -868, 10, -3 }, { 17288, 10, -4 }, { -6596, 10, -4 }, { 5922, 10, -4 }, { 7495, 10, -4 }, { 6388, 10, -4 }, { -5287, 10, -4 }, { -18404, 10, -4 }, { -26017, 10, -4 }, { -18252, 10, -4 }, { -46, 10, -4 }, { -5756, 10, -4 }, { 22133, 10, -4 }, { 1954, 10, -3 }, { -3972, 10, -4 }, { 30493, 10, -4 }, { 14675, 10, -4 }, { -8416, 10, -4 }, { -7549, 10, -4 }, { 23806, 10, -4 }, { -18862, 10, -4 }, { 21429, 10, -4 }, { 1542, 10, -3 }, { 3559, 10, -4 }, { 27461, 10, -4 }, { -15186, 10, -4 }, { -22523, 10, -4 }, { -36648, 10, -4 }, { -2142, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0020E82A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 494912, 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 { 40689, 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 17894628124649747231", "11578080 2 12686247140100983046", "12293681 4 18411703183762398103", "12403259 226 17901392517156799907", "12788726 201 18126553536534479617", "13134695 92 18057609973694522472", "13402501 40 18261109742290834063", "1361 2 16106416892985061935", "140371 6 18335994163580620356", "14114206 34 18194939908460450885", "14114211 80 15956707372634992065", "14251740 79 18334577893286767602", "14251757 17 18259981617052654058", "14251757 5 18408884010157650239", "14279260 333 18266453201451497678", "14659021 117 18412256233705458593", "14931854 50 18262221245577759239", "15274700 242 17970348105192198616", "17138139 8 17696435565748688917", "17357779 13 18342177790941431328", "19311894 1 18410292532056558131", "20775438 99 17119408904249048927", "21133410 62 18043244649285354189", "221357 26 18263359347292042871", "23536364 44 18334294253678558615", "23558518 356 18336278838276285396", "3027735 51 18197782102593662115", "3380486 145 18126004016848691562", "3493558 16 17315930041844819268", "46194498 28 17608088985711171975", "469060 322 16516553030973920531", "508706 21 17896869045058434135", "5283173 99 18186237346924813822", "59755656 520 17979642234480943668", "70251023 43 17837758286353063959", "7226269 152 18261666043602960058" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56996, 10, -2 }, { 1066, 10, -2 }, { 535, 10, -2 }, { 18, 10, -1 }, { 1135, 10, -2 }, { 33, 10, -1 }, { -14, 10, -2 }, { -504, 10, -2 }, { -506, 10, -2 }, { -56, 10, -1 }, { 251, 10, -2 }, { -201, 10, -2 }, { -4, 10, -1 }, { 14, 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 { 1205729, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3229, 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, 89, 240, 251, 375, 39, 189, 377, 282, 260, 66, 327, 108, 96, 246, 295, 220, 27, 88, 299, 116, 40, 320, 366, 236, 54, 226, 310, 369, 126, 45, 280, 297, 273, 52, 255, 345, 281, 335, 69, 304, 248, 217, 215, 259, 117, 352, 17, 263, 74, 124, 101, 296, 77, 8, 142, 243, 319, 373, 232, 212, 270, 55, 371, 306, 56, 163, 149, 382, 322, 22, 221, 315, 168, 72, 34, 53, 204, 191, 386, 141, 175, 122, 288, 271, 374, 312, 188, 331, 376, 115, 203, 20, 185, 153, 350, 99, 200, 303, 284, 238, 219, 162, 249, 242, 176, 180, 46, 294, 333, 177, 316, 329, 109, 364, 313, 356, 283, 213, 107, 341, 137, 324, 78, 234, 97, 145, 218, 60, 202, 285, 121, 33, 287, 338, 231, 277, 201, 358, 30, 49, 132, 71, 182, 387, 241, 82, 381, 42, 269, 152, 222, 57, 330, 379, 347, 100, 83, 91, 131, 85, 165, 35, 171, 59, 15, 123, 365, 237, 23, 208, 87, 207, 368, 138, 119, 349, 95, 157, 229, 223, 173, 51, 195, 10, 385, 239, 337, 227, 340, 275, 48, 79, 105, 261, 144, 348, 103, 209, 308, 90, 170, 6, 210, 292, 50, 178, 37, 155, 318, 92, 199, 184, 156, 194, 111, 262, 68, 311, 291, 76, 339, 224, 274, 354, 166, 64, 372, 359, 12, 114, 267, 146, 164, 25, 169, 302, 161, 183, 298, 127, 181, 384, 18, 14, 160, 151, 16, 172, 328, 309, 197, 70, 94, 29, 247, 174, 63, 43, 264, 159, 378, 278, 252, 21, 367, 326, 154, 44, 4, 134, 380, 75, 344, 357, 250, 332, 130, 9, 300, 112, 135, 325, 73, 245, 93, 192, 362, 216, 370, 11, 336, 301, 167, 113, 355, 128, 276, 190, 148, 110, 62, 351, 334, 129, 235, 346, 353, 84, 102, 293, 290, 343, 36, 256, 272, 24, 133, 314, 305, 80, 125, 206, 3, 5, 289, 179, 143, 342, 67, 265, 205, 230, 158, 32, 258, 140, 28, 81, 38, 279, 244, 268, 187, 13, 361, 317, 86, 31, 65, 253, 41, 257, 106, 2, 7, 150, 383, 136, 61, 286, 233, 118, 254, 321, 120, 363, 47, 198, 139, 26, 196, 266, 388, 104, 19, 307, 186, 214, 228, 98, 323, 193, 360, 58, 147, 225, 211 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.18", "10 -0.15", "11 0.05", "12 -0.15", "13 -0.15", "14 0.23", "15 0.3", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.15", "22 0.24", "23 0.57", "24 0.18", "25 -0.14", "26 -0.15", "27 -0.15", "28 -0.11", "29 0.27", "3 -0.08", "30 0.15", "33 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 0.03", "6 -0.73", "8 0.05", "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 { 8, 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 { "8", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 donor", "5 3 25 26 27 28 rings", "5 5 7 8 9 10 rings", "6 11 18 19 20 21 24 rings", "6 7 10 12 13 16 17 rings" } } }, count { heavy-atom 28, 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 2 } } }