PC-Compounds ::= { { id { id cid 41038340 }, 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 { o, o, n, n, 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, 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, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 31, 32 }, aid2 { 12, 18, 7, 8, 12, 9, 13, 15, 18, 43, 29, 32, 11, 33, 34, 13, 17, 10, 12, 14, 35, 36, 16, 37, 38, 19, 18, 39, 40, 20, 23, 41, 24, 25, 21, 42, 22, 44, 26, 29, 22, 45, 46, 47, 48, 49, 27, 50, 28, 51, 31, 52, 30, 53, 30, 54, 55, 56, 32, 57, 58 }, order { double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 5, top 20, bottom 23, below 41, 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 { { -855, 10, -4 }, { -32357, 10, -4 }, { 4736, 10, -4 }, { -2291, 10, -3 }, { -30722, 10, -4 }, { 4684, 10, -4 }, { 18986, 10, -4 }, { -197, 10, -4 }, { -18449, 10, -4 }, { -28002, 10, -4 }, { 23398, 10, -4 }, { -3887, 10, -4 }, { -13946, 10, -4 }, { -38951, 10, -4 }, { -25526, 10, -4 }, { 38187, 10, -4 }, { 8186, 10, -4 }, { -33722, 10, -4 }, { -19094, 10, -4 }, { -16929, 10, -4 }, { 2942, 10, -4 }, { -10699, 10, -4 }, { -3707, 10, -3 }, { 42962, 10, -4 }, { 47084, 10, -4 }, { -22259, 10, -4 }, { 56634, 10, -4 }, { 60755, 10, -4 }, { -3521, 10, -4 }, { 6553, 10, -3 }, { -14134, 10, -4 }, { -851, 10, -4 }, { 24694, 10, -4 }, { 21269, 10, -4 }, { -22948, 10, -4 }, { -32388, 10, -4 }, { 20824, 10, -4 }, { 17832, 10, -4 }, { -45956, 10, -4 }, { -44877, 10, -4 }, { -19354, 10, -4 }, { 18921, 10, -4 }, { -32644, 10, -4 }, { -29755, 10, -4 }, { 9536, 10, -4 }, { -14801, 10, -4 }, { -44211, 10, -4 }, { -33365, 10, -4 }, { -42654, 10, -4 }, { 3613, 10, -3 }, { 43483, 10, -4 }, { -32695, 10, -4 }, { 60353, 10, -4 }, { 67684, 10, -4 }, { 1236, 10, -4 }, { 76175, 10, -4 }, { -18066, 10, -4 }, { 5909, 10, -4 } }, y { { -29937, 10, -4 }, { -28997, 10, -4 }, { -7756, 10, -4 }, { -4282, 10, -4 }, { -7033, 10, -4 }, { 21615, 10, -4 }, { -955, 10, -3 }, { 4984, 10, -4 }, { -15853, 10, -4 }, { -27353, 10, -4 }, { -3555, 10, -4 }, { -18554, 10, -4 }, { 6371, 10, -4 }, { -23652, 10, -4 }, { -1308, 10, -4 }, { -5125, 10, -4 }, { 16127, 10, -4 }, { -2051, 10, -3 }, { 18805, 10, -4 }, { 10859, 10, -4 }, { 28455, 10, -4 }, { 29801, 10, -4 }, { 1971, 10, -4 }, { -16434, 10, -4 }, { 4734, 10, -4 }, { 2214, 10, -3 }, { -17884, 10, -4 }, { 3285, 10, -4 }, { 11098, 10, -4 }, { -8023, 10, -4 }, { 3316, 10, -3 }, { 32401, 10, -4 }, { -5485, 10, -4 }, { -20286, 10, -4 }, { -36437, 10, -4 }, { -29503, 10, -4 }, { 7054, 10, -4 }, { -838, 10, -3 }, { -32036, 10, -4 }, { -15186, 10, -4 }, { -8978, 10, -4 }, { 15627, 10, -4 }, { -783, 10, -4 }, { 19969, 10, -4 }, { 36991, 10, -4 }, { 39381, 10, -4 }, { 8972, 10, -4 }, { 643, 10, -3 }, { -7088, 10, -4 }, { -24191, 10, -4 }, { 13581, 10, -4 }, { 22514, 10, -4 }, { -26691, 10, -4 }, { 1096, 10, -3 }, { 2609, 10, -4 }, { -9151, 10, -4 }, { 42051, 10, -4 }, { 40717, 10, -4 } }, z { { -9739, 10, -4 }, { 18274, 10, -4 }, { -14646, 10, -4 }, { -195, 10, -2 }, { 10887, 10, -4 }, { 21587, 10, -4 }, { -12148, 10, -4 }, { -1863, 10, -3 }, { -15881, 10, -4 }, { -14292, 10, -4 }, { 1182, 10, -4 }, { -13102, 10, -4 }, { -20957, 10, -4 }, { -4427, 10, -4 }, { 23095, 10, -4 }, { 3733, 10, -4 }, { -20296, 10, -4 }, { 9507, 10, -4 }, { -24896, 10, -4 }, { 20297, 10, -4 }, { -24221, 10, -4 }, { -26523, 10, -4 }, { 32592, 10, -4 }, { 10359, 10, -4 }, { -532, 10, -4 }, { 1416, 10, -3 }, { 12718, 10, -4 }, { 1827, 10, -4 }, { 23785, 10, -4 }, { 8452, 10, -4 }, { 11732, 10, -4 }, { 15602, 10, -4 }, { -20587, 10, -4 }, { -12106, 10, -4 }, { -10921, 10, -4 }, { -24101, 10, -4 }, { 2002, 10, -4 }, { 9332, 10, -4 }, { -3459, 10, -4 }, { -8111, 10, -4 }, { 27948, 10, -4 }, { -18817, 10, -4 }, { 3109, 10, -4 }, { -26708, 10, -4 }, { -25503, 10, -4 }, { -29571, 10, -4 }, { 28111, 10, -4 }, { 41889, 10, -4 }, { 35203, 10, -4 }, { 13713, 10, -4 }, { -5716, 10, -4 }, { 11165, 10, -4 }, { 17871, 10, -4 }, { -1498, 10, -4 }, { 28596, 10, -4 }, { 10287, 10, -4 }, { 6939, 10, -4 }, { 1391, 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 "0272320400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 804156, 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 { 45703, 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 { "11595378 159 18201728344879487618", "12156800 1 17201110163837907436", "12166972 35 18123179367214162303", "13383661 66 15647635418202001802", "14068700 675 17416953097370015151", "17492 54 16125816173439286761", "19315092 285 17609518350843799987", "20101258 96 17822008701333762700", "20905425 154 16195116527669562105", "27425 322 9530715585101241173", "3027735 51 13984664720277416088", "35225 105 17986126114388875797", "394222 165 16899586348825479469", "460360 51 18193274092884399806", "469060 322 18333169479311460918", "484985 159 18199453407718276230", "56638632 33 17901957670433699539", "57527573 199 14318267246712762702" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62688, 10, -2 }, { 949, 10, -2 }, { 391, 10, -2 }, { 346, 10, -2 }, { 208, 10, -1 }, { 107, 10, -2 }, { 49, 10, -2 }, { -639, 10, -2 }, { 489, 10, -2 }, { -325, 10, -2 }, { -66, 10, -2 }, { -353, 10, -2 }, { 18, 10, -1 }, { -69, 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 { 1351229, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3404, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 67, 189, 18, 88, 91, 56, 212, 178, 25, 143, 147, 8, 75, 283, 301, 280, 253, 252, 161, 82, 159, 60, 89, 193, 241, 142, 263, 77, 232, 186, 23, 5, 79, 285, 70, 129, 36, 62, 58, 156, 123, 16, 146, 255, 243, 204, 50, 210, 196, 90, 34, 223, 211, 244, 54, 14, 41, 107, 239, 233, 295, 52, 102, 94, 99, 197, 268, 21, 288, 100, 81, 274, 286, 206, 76, 172, 238, 160, 126, 180, 61, 149, 242, 109, 240, 293, 95, 64, 219, 264, 38, 28, 209, 112, 139, 262, 171, 277, 140, 84, 22, 7, 158, 300, 131, 105, 245, 39, 284, 247, 127, 231, 184, 87, 113, 3, 120, 168, 49, 104, 222, 145, 135, 164, 124, 218, 17, 11, 203, 225, 148, 217, 24, 122, 228, 157, 259, 144, 1, 119, 27, 53, 74, 30, 220, 249, 130, 267, 256, 141, 261, 270, 73, 117, 162, 45, 221, 37, 13, 72, 59, 216, 271, 137, 299, 66, 235, 114, 248, 190, 195, 10, 85, 251, 44, 213, 150, 258, 116, 201, 125, 97, 170, 31, 290, 86, 108, 176, 121, 155, 118, 273, 254, 33, 296, 98, 138, 12, 43, 4, 292, 275, 181, 227, 48, 266, 215, 173, 103, 101, 205, 63, 169, 224, 179, 133, 246, 20, 68, 165, 236, 174, 289, 96, 257, 55, 185, 154, 26, 69, 291, 202, 40, 92, 198, 151, 187, 106, 175, 167, 15, 134, 278, 237, 115, 229, 32, 46, 297, 234, 294, 230, 9, 19, 207, 51, 80, 128, 265, 6, 199, 279, 163, 298, 78, 35, 132, 276, 192, 83, 71, 200, 226, 93, 153, 260, 194, 188, 111, 208, 272, 42, 183, 29, 47, 287, 281, 191, 182, 152, 250, 65, 136, 166, 269, 57, 282, 177, 110, 214 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.57", "10 0.06", "11 0.14", "12 0.63", "13 0.18", "14 0.06", "15 0.44", "16 -0.14", "17 -0.15", "18 0.57", "19 -0.15", "2 -0.57", "20 -0.14", "21 -0.15", "22 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.16", "3 -0.48", "30 -0.15", "31 -0.15", "32 0.16", "4 -0.63", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.62", "7 0.3", "8 0.12", "9 0.39" } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "6 16 24 25 27 28 30 rings", "6 3 4 8 9 12 13 rings", "6 6 20 26 29 31 32 rings", "6 8 13 17 19 21 22 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }