PC-Compounds ::= { { id { id cid 880469 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 16, 18, 23, 8, 9, 10, 15, 16, 38, 6, 7, 24, 25, 8, 26, 27, 9, 28, 29, 30, 31, 32, 33, 11, 12, 13, 34, 14, 35, 15, 36, 15, 37, 17, 18, 19, 20, 21, 39, 22, 40, 22, 41, 42, 43, 44, 45 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, double, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 1974, 10, -3 }, { 37805, 10, -4 }, { -424, 10, -2 }, { 13542, 10, -4 }, { -71101, 10, -4 }, { -64566, 10, -4 }, { -62111, 10, -4 }, { -50601, 10, -4 }, { -48186, 10, -4 }, { -2844, 10, -3 }, { -21989, 10, -4 }, { -20459, 10, -4 }, { -8083, 10, -4 }, { -6554, 10, -4 }, { -367, 10, -4 }, { 22379, 10, -4 }, { 36735, 10, -4 }, { 43687, 10, -4 }, { 42648, 10, -4 }, { 57146, 10, -4 }, { 56108, 10, -4 }, { 63357, 10, -4 }, { 31713, 10, -4 }, { -80817, 10, -4 }, { -72952, 10, -4 }, { -70843, 10, -4 }, { -63861, 10, -4 }, { -61268, 10, -4 }, { -66644, 10, -4 }, { -51384, 10, -4 }, { -46079, 10, -4 }, { -41995, 10, -4 }, { -48741, 10, -4 }, { -27663, 10, -4 }, { -25086, 10, -4 }, { -3386, 10, -4 }, { -1427, 10, -4 }, { 17439, 10, -4 }, { 37059, 10, -4 }, { 6286, 10, -3 }, { 60944, 10, -4 }, { 73837, 10, -4 }, { 39292, 10, -4 }, { 26898, 10, -4 }, { 24154, 10, -4 } }, y { { 339, 10, -4 }, { -20168, 10, -4 }, { 67, 10, -3 }, { 3907, 10, -4 }, { -2267, 10, -4 }, { 10758, 10, -4 }, { -9532, 10, -4 }, { 8384, 10, -4 }, { -11923, 10, -4 }, { 1488, 10, -4 }, { 3927, 10, -4 }, { -115, 10, -4 }, { 4733, 10, -4 }, { 692, 10, -4 }, { 3115, 10, -4 }, { 2495, 10, -4 }, { 3488, 10, -4 }, { -7876, 10, -4 }, { 15956, 10, -4 }, { -6729, 10, -4 }, { 17102, 10, -4 }, { 5759, 10, -4 }, { -24206, 10, -4 }, { -176, 10, -4 }, { -8663, 10, -4 }, { 15708, 10, -4 }, { 1755, 10, -3 }, { -3557, 10, -4 }, { -19106, 10, -4 }, { 3008, 10, -4 }, { 18178, 10, -4 }, { -16503, 10, -4 }, { -19096, 10, -4 }, { 5097, 10, -4 }, { -188, 10, -3 }, { 6591, 10, -4 }, { -656, 10, -4 }, { 5688, 10, -4 }, { 24825, 10, -4 }, { -15522, 10, -4 }, { 26826, 10, -4 }, { 6651, 10, -4 }, { -28656, 10, -4 }, { -15868, 10, -4 }, { -31777, 10, -4 } }, z { { 18993, 10, -4 }, { -334, 10, -4 }, { -36, 10, -3 }, { -3409, 10, -4 }, { 408, 10, -4 }, { -4041, 10, -4 }, { 10337, 10, -4 }, { -9769, 10, -4 }, { 4539, 10, -4 }, { -112, 10, -3 }, { -13397, 10, -4 }, { 10374, 10, -4 }, { -14153, 10, -4 }, { 9616, 10, -4 }, { -2647, 10, -4 }, { 7216, 10, -4 }, { 3469, 10, -4 }, { -108, 10, -4 }, { 372, 10, -3 }, { -3586, 10, -4 }, { 241, 10, -4 }, { -3411, 10, -4 }, { -12578, 10, -4 }, { 5018, 10, -4 }, { -8306, 10, -4 }, { -11534, 10, -4 }, { 4551, 10, -4 }, { 19502, 10, -4 }, { 13139, 10, -4 }, { -19301, 10, -4 }, { -1177, 10, -3 }, { 12337, 10, -4 }, { -3747, 10, -4 }, { -22596, 10, -4 }, { 20061, 10, -4 }, { -23779, 10, -4 }, { 1902, 10, -3 }, { -12639, 10, -4 }, { 6558, 10, -4 }, { -6435, 10, -4 }, { 377, 10, -4 }, { -6119, 10, -4 }, { -19095, 10, -4 }, { -17771, 10, -4 }, { -10321, 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 "000D6F5500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 897855, 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 { 35522, 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 { "10906281 52 15864362306931712185", "11315181 36 18113057156427189037", "11524674 6 18131068255901225911", "12107183 9 17338734660144625290", "12166972 35 16845285081913571433", "12236239 1 17275386508221710616", "12516196 113 17822009822140936789", "12730499 353 18408604764833455642", "12788726 201 16702028538755652979", "13533116 47 17775004548754467910", "13836976 161 18273497880119460550", "13862211 1 15339115749777836425", "14251764 18 14476959004341214856", "14294032 229 15142071055456681775", "14341114 176 18341615927488427529", "14933364 13 18408323289535127869", "15183329 4 16200430265292254481", "15537594 2 17346876749885747966", "17844677 252 18409735040906070189", "18335252 98 18335144219395954107", "20567600 75 18340767057789052717", "20645477 70 18340769252617937686", "21150785 3 13912326811198884723", "21267235 1 16558757806212399360", "21623969 137 18342181063416932246", "220451 1 17561080319864905423", "221357 26 18408882919668986764", "23516275 137 17987260883462506063", "23522609 53 16772693155052036409", "23536379 177 18410855451939303377", "23557571 272 17313383384057615404", "23559900 14 18342452694439065257", "239999 70 18186802483053446914", "34797466 226 18261115192229578477", "4073 2 18041284360520847955", "4325135 7 17530968007905310150", "4340502 62 18413390951670653206", "4463277 17 17603302657187812189", "46194498 28 18335139783085270740", "53794403 172 16589445278760098892", "54039377 194 17345202104400633126", "59755656 520 16917063383007565981" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45163, 10, -2 }, { 1864, 10, -2 }, { 154, 10, -2 }, { 122, 10, -2 }, { 1106, 10, -2 }, { 62, 10, -2 }, { 2, 10, -2 }, { -87, 10, -2 }, { -18, 10, -2 }, { -186, 10, -2 }, { -31, 10, -2 }, { 36, 10, -2 }, { 8, 10, -2 }, { 142, 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 { 963977, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2498, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 4, 13, 5, 3, 8, 7, 16, 11, 2, 17, 15, 14, 9, 12, 10, 6 } } } } }, 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 -0.57", "10 0.1", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.12", "16 0.54", "17 0.09", "18 0.08", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.28", "3 -0.84", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.37", "39 0.15", "4 -0.55", "40 0.15", "41 0.15", "42 0.15", "8 0.37", "9 0.37" } }, { 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 { 62, 10, -1 } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 donor", "6 10 11 12 13 14 15 rings", "6 17 18 19 20 21 22 rings", "6 3 5 6 7 8 9 rings" } } }, count { heavy-atom 23, 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 } } }