PC-Compounds ::= { { id { id cid 76382 }, 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 }, element { o, o, 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, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10 }, aid2 { 5, 25, 6, 26, 5, 6, 7, 8, 5, 6, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 }, 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 } }, 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 }, conformers { { x { { -1, 10, -4 }, { 0, 10, 0 }, { 10637, 10, -4 }, { -10636, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { 15339, 10, -4 }, { 22578, 10, -4 }, { -22578, 10, -4 }, { -15338, 10, -4 }, { -19, 10, -4 }, { 21, 10, -4 }, { 24803, 10, -4 }, { 17249, 10, -4 }, { 8669, 10, -4 }, { 19651, 10, -4 }, { 28843, 10, -4 }, { 28825, 10, -4 }, { -29046, 10, -4 }, { -2862, 10, -3 }, { -19659, 10, -4 }, { -17645, 10, -4 }, { -8538, 10, -4 }, { -24613, 10, -4 }, { 8116, 10, -4 }, { -7614, 10, -4 } }, y { { 19887, 10, -4 }, { -22856, 10, -4 }, { 79, 10, -4 }, { 79, 10, -4 }, { 55, 10, -2 }, { -10032, 10, -4 }, { 9712, 10, -4 }, { -604, 10, -3 }, { -604, 10, -3 }, { 9711, 10, -4 }, { 419, 10, -4 }, { -11776, 10, -4 }, { 14444, 10, -4 }, { 4539, 10, -4 }, { 18133, 10, -4 }, { -12958, 10, -4 }, { -11624, 10, -4 }, { 1668, 10, -4 }, { 1727, 10, -4 }, { -1201, 10, -3 }, { -12608, 10, -4 }, { 19601, 10, -4 }, { 10857, 10, -4 }, { 6052, 10, -4 }, { 21641, 10, -4 }, { -27629, 10, -4 } }, z { { 10716, 10, -4 }, { 808, 10, -4 }, { -1136, 10, -4 }, { -1135, 10, -4 }, { 8639, 10, -4 }, { -5896, 10, -4 }, { -11859, 10, -4 }, { 5862, 10, -4 }, { 586, 10, -3 }, { -11859, 10, -4 }, { 1838, 10, -3 }, { -16724, 10, -4 }, { -8935, 10, -4 }, { -21324, 10, -4 }, { -1375, 10, -3 }, { 13838, 10, -4 }, { -1184, 10, -4 }, { 10521, 10, -4 }, { 101, 10, -2 }, { -1063, 10, -4 }, { 14131, 10, -4 }, { -7768, 10, -4 }, { -20308, 10, -4 }, { -16459, 10, -4 }, { 15776, 10, -4 }, { -2905, 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 "00012A5E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 308893, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3552, 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 { "12423570 1 15020525254505831524", "13024252 1 13841398260683186114", "137420 1 9128491553668213743", "16945 1 17821446863191190923", "21040471 1 18339929336580332367", "241688 4 16822766743814477033", "29004967 10 18202847638588195083", "369184 2 17917413312137587658", "5084963 1 18186238433008038672", "68250623 7 17095246895123925916" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19406, 10, -2 }, { 242, 10, -2 }, { 172, 10, -2 }, { 117, 10, -2 }, { 0, 10, 0 }, { 3, 10, -1 }, { 0, 10, 0 }, { 19, 10, -2 }, { -5, 10, -2 }, { 0, 10, 0 }, { -3, 10, -2 }, { 0, 10, 0 }, { -45, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 388268, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1159, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 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 { "6", "1 -0.66", "2 -0.66", "25 0.4", "26 0.4", "5 0.26", "6 0.26" } }, { 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 { 8, 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 1 donor", "1 2 acceptor", "1 2 donor", "3 3 7 8 hydrophobe", "3 4 9 10 hydrophobe", "4 3 4 5 6 rings" } } }, count { heavy-atom 10, 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 } } }