PC-Compounds ::= { { id { id cid 62513 }, 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 }, element { n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15 }, aid2 { 6, 7, 9, 10, 4, 5, 8, 10, 6, 16, 17, 7, 18, 19, 20, 21, 22, 23, 11, 12, 24, 25, 26, 13, 27, 14, 28, 15, 29, 15, 30, 31 }, order { single, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -3031, 10, -3 }, { -5737, 10, -4 }, { -2591, 10, -4 }, { -9982, 10, -4 }, { -9295, 10, -4 }, { -25259, 10, -4 }, { -24611, 10, -4 }, { 12534, 10, -4 }, { -44921, 10, -4 }, { -4358, 10, -4 }, { 20425, 10, -4 }, { 18222, 10, -4 }, { 34114, 10, -4 }, { 31912, 10, -4 }, { 39857, 10, -4 }, { -6653, 10, -4 }, { -773, 10, -3 }, { -6476, 10, -4 }, { -5641, 10, -4 }, { -29481, 10, -4 }, { -28338, 10, -4 }, { -27722, 10, -4 }, { -28323, 10, -4 }, { -4872, 10, -3 }, { -48699, 10, -4 }, { -49191, 10, -4 }, { 1619, 10, -3 }, { 12601, 10, -4 }, { 40305, 10, -4 }, { 36399, 10, -4 }, { 50518, 10, -4 } }, y { { -8133, 10, -4 }, { 26718, 10, -4 }, { 2172, 10, -4 }, { -7684, 10, -4 }, { 1042, 10, -4 }, { -6339, 10, -4 }, { 1908, 10, -4 }, { -559, 10, -4 }, { -7504, 10, -4 }, { 15961, 10, -4 }, { 7491, 10, -4 }, { -11062, 10, -4 }, { 5018, 10, -4 }, { -13534, 10, -4 }, { -5494, 10, -4 }, { -6377, 10, -4 }, { -18056, 10, -4 }, { -854, 10, -3 }, { 8869, 10, -4 }, { -1408, 10, -3 }, { 3349, 10, -4 }, { 12033, 10, -4 }, { 225, 10, -4 }, { -9303, 10, -4 }, { 2197, 10, -4 }, { -1532, 10, -3 }, { 15755, 10, -4 }, { -17558, 10, -4 }, { 11283, 10, -4 }, { -21698, 10, -4 }, { -7412, 10, -4 } }, z { { -3456, 10, -4 }, { 1051, 10, -3 }, { 1103, 10, -4 }, { 10585, 10, -4 }, { -12877, 10, -4 }, { 10187, 10, -4 }, { -12477, 10, -4 }, { -3, 10, -3 }, { -3643, 10, -4 }, { 6388, 10, -4 }, { -8199, 10, -4 }, { 7119, 10, -4 }, { -9224, 10, -4 }, { 6093, 10, -4 }, { -2079, 10, -4 }, { 20971, 10, -4 }, { 7733, 10, -4 }, { -17477, 10, -4 }, { -19655, 10, -4 }, { 16717, 10, -4 }, { 14326, 10, -4 }, { -959, 10, -3 }, { -22664, 10, -4 }, { -13762, 10, -4 }, { -213, 10, -4 }, { 2739, 10, -4 }, { -13836, 10, -4 }, { 13724, 10, -4 }, { -15579, 10, -4 }, { 11679, 10, -4 }, { -287, 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 "0000F43100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 36, 10, 0 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 { "10608611 8 17313099769860111140", "10989021 7 17917991719478224248", "11471102 20 17967532393600401734", "12491281 212 16298382405703694101", "13024252 1 12107799501092027937", "13538477 17 18195531398139068752", "13581323 91 15698002941715813710", "14943859 89 13118000002545948683", "14993402 34 17989211490071644575", "15219456 202 17458067100795832766", "15375462 189 18410012177849585507", "15906896 17 18053394201416856465", "16945 1 17895198864808549844", "18186145 218 17531238422766304935", "200 152 18407757028029851174", "20201158 50 17967533471473890122", "20279233 1 17095245826109741738", "20361792 2 17988634224855160045", "20645477 70 17967529052031949610", "20653085 51 16298391231761228077", "20671657 53 17967811605192625062", "21296965 67 18272929436111751905", "228727 97 18339936973464941716", "23402539 116 18343300340826524158", "23402655 69 17749382650661459815", "23419403 2 18125406857085742236", "23557571 272 17489872605513372376", "23559900 14 17385438835038854394", "25610 137 18409171030063720936", "2748010 2 17465122804698241610", "4028521 119 15574984070731961775", "465052 167 18058453278324460519", "528886 8 16878218757594015523", "57812782 119 17385441029397877454", "69090 78 17095238137849438403", "8030462 33 18337116679058274460", "81228 2 18128832857981691921" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29873, 10, -2 }, { 671, 10, -2 }, { 16, 10, -1 }, { 124, 10, -2 }, { 52, 10, -2 }, { 7, 10, -1 }, { 0, 10, 0 }, { -241, 10, -2 }, { 163, 10, -2 }, { -16, 10, -2 }, { -69, 10, -2 }, { 43, 10, -2 }, { 32, 10, -2 }, { -41, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 625357, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1643, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 5, 3, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.81", "10 0.36", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "2 -0.56", "27 0.15", "28 0.15", "29 0.15", "3 0.34", "30 0.15", "31 0.15", "6 0.27", "7 0.27", "8 -0.14", "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 { 22, 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 { "4", "1 1 cation", "1 2 acceptor", "6 1 3 4 5 6 7 rings", "6 8 11 12 13 14 15 rings" } } }, count { heavy-atom 15, 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 } } }