PC-Compounds ::= { { id { id cid 67821 }, 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 }, element { f, f, f, f, f, f, f, f, f, f, f, f, f, f, f, f, f, o, o, c, c, c, c, c, c, c, c, c, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 18, 19, 20, 20, 21, 22, 23, 24, 25, 26 }, aid2 { 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 29, 28, 21, 22, 23, 24, 25, 26, 27, 28 }, order { 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 } }, 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 }, conformers { { x { { 8732, 10, -4 }, { -6602, 10, -4 }, { -14407, 10, -4 }, { 217, 10, -4 }, { 3086, 10, -4 }, { 1691, 10, -3 }, { -24032, 10, -4 }, { -11016, 10, -4 }, { 27791, 10, -4 }, { 15046, 10, -4 }, { -22818, 10, -4 }, { -36053, 10, -4 }, { 39643, 10, -4 }, { 25479, 10, -4 }, { -30967, 10, -4 }, { -44683, 10, -4 }, { -46881, 10, -4 }, { 5084, 10, -3 }, { 37007, 10, -4 }, { 1274, 10, -4 }, { -7674, 10, -4 }, { 10614, 10, -4 }, { -17762, 10, -4 }, { 21205, 10, -4 }, { -28504, 10, -4 }, { 31602, 10, -4 }, { -37893, 10, -4 }, { 39846, 10, -4 }, { 56255, 10, -4 } }, y { { -1612, 10, -3 }, { -16983, 10, -4 }, { -7803, 10, -4 }, { 8134, 10, -4 }, { 5052, 10, -4 }, { -11479, 10, -4 }, { 16689, 10, -4 }, { 18925, 10, -4 }, { 1309, 10, -3 }, { 18827, 10, -4 }, { -2233, 10, -4 }, { 13893, 10, -4 }, { 13355, 10, -4 }, { -94, 10, -3 }, { -16794, 10, -4 }, { -804, 10, -4 }, { -11055, 10, -4 }, { -3703, 10, -4 }, { -2023, 10, -3 }, { -8286, 10, -4 }, { 432, 10, -4 }, { -1578, 10, -4 }, { 9644, 10, -4 }, { 8114, 10, -4 }, { 36, 10, -2 }, { 2892, 10, -4 }, { -6264, 10, -4 }, { -8375, 10, -4 }, { -10966, 10, -4 } }, z { { -912, 10, -3 }, { 6124, 10, -4 }, { -18066, 10, -4 }, { -17543, 10, -4 }, { 18396, 10, -4 }, { 16143, 10, -4 }, { -12684, 10, -4 }, { 4533, 10, -4 }, { 14929, 10, -4 }, { -1648, 10, -4 }, { 16957, 10, -4 }, { 10944, 10, -4 }, { -9243, 10, -4 }, { -17279, 10, -4 }, { -5286, 10, -4 }, { -10667, 10, -4 }, { 8474, 10, -4 }, { 6243, 10, -4 }, { -1087, 10, -4 }, { -819, 10, -4 }, { -9531, 10, -4 }, { 9171, 10, -4 }, { -2802, 10, -4 }, { 4051, 10, -4 }, { 6114, 10, -4 }, { -5766, 10, -4 }, { -382, 10, -4 }, { -158, 10, -4 }, { 10006, 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 "000108ED00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 201074, 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 { 1528, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10863032 1 18272934967823718984", "11132069 177 18341040934662674345", "12011746 2 17675920989065145695", "12236239 1 18040718086673766903", "12403814 3 18410012121988422749", "12592029 89 16988854868644584215", "12633257 1 17346324825387922115", "13224815 77 17603584136031988265", "13581323 91 18342736308567756876", "13583140 156 18201142291774410452", "13675066 3 13542467565928787911", "14251751 93 18337667512334005956", "14289901 80 17822287959642974873", "14943859 89 17346594171007353330", "15209289 33 18408324375887430434", "15309172 13 18187366536481303387", "15375358 24 9583517616051751448", "15788980 27 16486971765607877918", "15848702 151 18338240370888125662", "16945 1 17749390407520056545", "17349148 13 16226050002620691075", "18186145 218 17704069612149583040", "18981168 100 18198884989986462012", "19422 9 18411705374137430256", "19862831 5 18186798080179114563", "200 152 17312818286161616095", "23402539 116 18410290281456102508", "23559900 14 11458692903472248232", "296302 2 15936404559499322493", "3286 77 18409448085598211828", "5104073 3 18412829066325458688", "633830 44 17240204321965251388" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44083, 10, -2 }, { 802, 10, -2 }, { 168, 10, -2 }, { 15, 10, -1 }, { 34, 10, -2 }, { 2, 10, -2 }, { -1, 10, -2 }, { -12, 10, -1 }, { 31, 10, -2 }, { 12, 10, -2 }, { -2, 10, -2 }, { -12, 10, -2 }, { 11, 10, -2 }, { -7, 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 { 960653, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2346, 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, 41, 201, 247, 237, 183, 281, 263, 200, 169, 284, 146, 177, 202, 77, 222, 244, 28, 206, 295, 49, 76, 75, 236, 55, 275, 155, 293, 191, 34, 173, 53, 239, 233, 120, 86, 109, 264, 170, 204, 241, 215, 224, 29, 289, 25, 205, 240, 74, 82, 188, 251, 163, 68, 11, 148, 291, 211, 168, 71, 186, 242, 166, 21, 189, 8, 50, 232, 23, 274, 39, 235, 254, 208, 227, 152, 195, 165, 210, 290, 63, 20, 258, 197, 129, 35, 217, 22, 278, 207, 67, 16, 194, 110, 85, 286, 288, 104, 223, 92, 280, 283, 212, 139, 124, 185, 126, 54, 214, 100, 181, 285, 225, 230, 279, 243, 31, 178, 6, 231, 253, 12, 249, 228, 47, 292, 196, 88, 57, 142, 266, 219, 38, 43, 257, 198, 159, 56, 17, 24, 287, 157, 234, 268, 131, 154, 252, 187, 62, 294, 137, 114, 218, 248, 69, 193, 14, 101, 203, 255, 171, 276, 106, 220, 61, 19, 245, 102, 229, 83, 238, 199, 30, 184, 79, 246, 190, 112, 250, 90, 7, 80, 174, 226, 65, 60, 70, 221, 32, 73, 99, 113, 48, 265, 176, 125, 272, 128, 182, 269, 180, 37, 192, 45, 261, 172, 179, 160, 2, 78, 262, 140, 271, 108, 138, 115, 259, 66, 273, 107, 26, 42, 132, 97, 151, 143, 52, 130, 270, 117, 256, 145, 96, 136, 103, 164, 149, 105, 267, 123, 213, 282, 156, 44, 33, 147, 81, 277, 40, 84, 216, 141, 5, 150, 175, 9, 111, 162, 116, 87, 121, 36, 91, 260, 127, 209, 18, 135, 46, 144, 13, 72, 161, 167, 51, 95, 153, 58, 89, 3, 64, 27, 15, 94, 134, 98, 59, 93, 4, 122, 10, 118, 133, 119, 158 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.34", "10 -0.34", "11 -0.34", "12 -0.34", "13 -0.34", "14 -0.34", "15 -0.34", "16 -0.34", "17 -0.34", "18 -0.65", "19 -0.57", "2 -0.34", "20 0.68", "21 0.68", "22 0.68", "23 0.68", "24 0.68", "25 0.68", "26 0.74", "27 1.02", "28 0.66", "29 0.5", "3 -0.34", "4 -0.34", "5 -0.34", "6 -0.34", "7 -0.34", "8 -0.34", "9 -0.34" } }, { 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 { "3", "1 18 acceptor", "1 19 acceptor", "3 18 19 28 anion" } } }, 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 1 } } }