PC-Compounds ::= { { id { id cid 142558 }, 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 }, element { o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14 }, aid2 { 2, 42, 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 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { 457, 10, -4 }, { -64, 10, -4 }, { 12747, 10, -4 }, { 1959, 10, -4 }, { -1505, 10, -3 }, { 26563, 10, -4 }, { 15173, 10, -4 }, { 11459, 10, -4 }, { 4, 10, -1 }, { 1498, 10, -3 }, { -9816, 10, -4 }, { -15679, 10, -4 }, { -26481, 10, -4 }, { -20248, 10, -4 }, { 28793, 10, -4 }, { 34634, 10, -4 }, { 27817, 10, -4 }, { 17569, 10, -4 }, { 23707, 10, -4 }, { 6733, 10, -4 }, { 1697, 10, -3 }, { 15843, 10, -4 }, { 1493, 10, -4 }, { 7497, 10, -4 }, { -5243, 10, -4 }, { 11267, 10, -4 }, { 17101, 10, -4 }, { 13628, 10, -4 }, { 2386, 10, -3 }, { -18699, 10, -4 }, { -12333, 10, -4 }, { -7271, 10, -4 }, { -14009, 10, -4 }, { -25796, 10, -4 }, { -914, 10, -3 }, { -28867, 10, -4 }, { -24194, 10, -4 }, { -3585, 10, -3 }, { -23581, 10, -4 }, { -12854, 10, -4 }, { -29023, 10, -4 }, { -2902, 10, -4 } }, y { { 384, 10, -4 }, { 72, 10, -4 }, { 9825, 10, -4 }, { -15991, 10, -4 }, { 6323, 10, -4 }, { 2457, 10, -4 }, { 21398, 10, -4 }, { 16387, 10, -4 }, { -18547, 10, -4 }, { -22307, 10, -4 }, { -24984, 10, -4 }, { 21743, 10, -4 }, { 1126, 10, -4 }, { 2114, 10, -4 }, { -1898, 10, -4 }, { 9736, 10, -4 }, { -4597, 10, -4 }, { 17688, 10, -4 }, { 27617, 10, -4 }, { 28214, 10, -4 }, { 10564, 10, -4 }, { 26432, 10, -4 }, { 17132, 10, -4 }, { -28787, 10, -4 }, { -1762, 10, -3 }, { -11799, 10, -4 }, { -18484, 10, -4 }, { -33122, 10, -4 }, { -21807, 10, -4 }, { -23754, 10, -4 }, { -23397, 10, -4 }, { -35615, 10, -4 }, { 25414, 10, -4 }, { 25181, 10, -4 }, { 27206, 10, -4 }, { -9427, 10, -4 }, { 3048, 10, -4 }, { 6457, 10, -4 }, { -8265, 10, -4 }, { 3556, 10, -4 }, { 8049, 10, -4 }, { 8975, 10, -4 } }, z { { -17804, 10, -4 }, { -3254, 10, -4 }, { 969, 10, -4 }, { 524, 10, -4 }, { 536, 10, -4 }, { 664, 10, -4 }, { -9082, 10, -4 }, { 14868, 10, -4 }, { 15694, 10, -4 }, { -5404, 10, -4 }, { -3776, 10, -4 }, { 319, 10, -4 }, { -8804, 10, -4 }, { 1455, 10, -3 }, { -9096, 10, -4 }, { 2377, 10, -4 }, { 8865, 10, -4 }, { -19113, 10, -4 }, { -6069, 10, -4 }, { -9989, 10, -4 }, { 22359, 10, -4 }, { 15148, 10, -4 }, { 18996, 10, -4 }, { 17565, 10, -4 }, { 21408, 10, -4 }, { 20221, 10, -4 }, { -15432, 10, -4 }, { -6822, 10, -4 }, { 892, 10, -4 }, { 2402, 10, -4 }, { -14308, 10, -4 }, { -2771, 10, -4 }, { -9862, 10, -4 }, { 2882, 10, -4 }, { 7025, 10, -4 }, { -7764, 10, -4 }, { -19334, 10, -4 }, { -6712, 10, -4 }, { 14989, 10, -4 }, { 22434, 10, -4 }, { 17442, 10, -4 }, { -20843, 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 "00022CDE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1142404, 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 { 25373, 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 { "10702982 57 18336815493880653974", "11129358 1 8826074501000373579", "12423570 1 14089431320245881157", "12524768 44 16536228047938307659", "144361 1 18188196727647060883", "14614273 12 17396129609369887876", "14817 1 9779149815819720867", "15557651 10 17985859083281939753", "15775835 57 18131070424368690369", "15881359 60 17898566742260820443", "16945 1 18411428305870869100", "22802520 49 17839769267107401468", "2334 1 17906732857779705134", "23419403 2 16535190903836657170", "23526114 1 18194961838030116116", "23559900 14 18129677400036594228", "241688 4 17905048058126387928", "2748010 2 18121501254370451292", "5084963 1 18273212031911565373", "528862 383 18263916657478098731", "54338 74 17474668832995594691", "63268167 104 18200590276754944664", "81228 2 17546165663118169906" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 28224, 10, -2 }, { 291, 10, -2 }, { 285, 10, -2 }, { 143, 10, -2 }, { 42, 10, -2 }, { 83, 10, -2 }, { 27, 10, -2 }, { -81, 10, -2 }, { -14, 10, -2 }, { -48, 10, -2 }, { -2, 10, -2 }, { 8, 10, -2 }, { -3, 10, -2 }, { -6, 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 { 529011, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 182, 10, 0 } } } } }, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "3", "1 -0.68", "2 0.28", "42 0.4" } }, { 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 { 3, 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 { "5", "1 1 acceptor", "1 1 donor", "4 3 6 7 8 hydrophobe", "4 4 9 10 11 hydrophobe", "4 5 12 13 14 hydrophobe" } } }, count { heavy-atom 14, 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 } } }