PC-Compounds ::= { { id { id cid 1738 }, 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 }, element { o, o, o, o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 11, 13, 13, 13 }, aid2 { 8, 13, 10, 22, 12, 23, 12, 6, 7, 9, 12, 14, 15, 8, 16, 10, 11, 17, 11, 18, 19, 20, 21 }, order { single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, double, 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 }, conformers { { x { { -24369, 10, -4 }, { -32567, 10, -4 }, { 42974, 10, -4 }, { 2564, 10, -3 }, { 7244, 10, -4 }, { 21552, 10, -4 }, { -2025, 10, -4 }, { -15409, 10, -4 }, { 3129, 10, -4 }, { -19522, 10, -4 }, { -10253, 10, -4 }, { 29909, 10, -4 }, { -26304, 10, -4 }, { 22274, 10, -4 }, { 26012, 10, -4 }, { 1128, 10, -4 }, { 10257, 10, -4 }, { -13322, 10, -4 }, { -16967, 10, -4 }, { -29991, 10, -4 }, { -3377, 10, -3 }, { -33554, 10, -4 }, { 48377, 10, -4 } }, y { { 13996, 10, -4 }, { -10487, 10, -4 }, { 4604, 10, -4 }, { 6116, 10, -4 }, { -4354, 10, -4 }, { -2193, 10, -4 }, { 5916, 10, -4 }, { 3896, 10, -4 }, { -16642, 10, -4 }, { -8393, 10, -4 }, { -18662, 10, -4 }, { 3234, 10, -4 }, { 22969, 10, -4 }, { 4834, 10, -4 }, { -11653, 10, -4 }, { 1552, 10, -3 }, { -24716, 10, -4 }, { -28283, 10, -4 }, { 28154, 10, -4 }, { 17599, 10, -4 }, { 30393, 10, -4 }, { -19544, 10, -4 }, { 8122, 10, -4 } }, z { { -5466, 10, -4 }, { 4813, 10, -4 }, { -914, 10, -4 }, { 1367, 10, -3 }, { -5252, 10, -4 }, { -8855, 10, -4 }, { -7041, 10, -4 }, { -3667, 10, -4 }, { -91, 10, -4 }, { 1494, 10, -4 }, { 3283, 10, -4 }, { 2573, 10, -4 }, { 5452, 10, -4 }, { -17244, 10, -4 }, { -12159, 10, -4 }, { -11049, 10, -4 }, { 137, 10, -3 }, { 7298, 10, -4 }, { 7851, 10, -4 }, { 14249, 10, -4 }, { 2503, 10, -4 }, { 822, 10, -3 }, { 648, 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 "000006CA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 373905, 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 { 30504, 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 18343581863132537248", "10857977 72 18335983167899788135", "124424 183 18060133216063618566", "12932764 1 17847058904581954310", "13024252 1 12613021795483436439", "13380535 21 18265346001246069047", "13764800 53 18340212899196200177", "13839132 238 18342460292135744486", "14325111 11 18408885109874889454", "14897335 6 18263639568148196669", "15219456 202 18272658904885863054", "15775835 57 18187081715751358528", "16945 1 18336554918441892975", "18186145 218 16200148816074479812", "19049666 15 18200886067121552902", "19422 9 17748825224642447306", "20510252 161 18411986883447479793", "20645464 45 18272374169765081070", "20653085 51 17202207309254883053", "20871998 184 18339931540020355519", "21501502 16 18337666395632362099", "21524375 3 18197208157644905645", "22445834 79 17530952605936477706", "23402539 116 18339634646469592551", "23419403 2 16824415461780207943", "23500284 214 18271250408826058257", "23559900 14 18270409274806213550", "2748010 2 18190472558230282247", "305870 269 18262798441304860322", "369184 2 18131348648018104734", "53812653 166 18341051822040941697", "6333449 129 18411417297938293693", "7364860 26 17981604866593667103", "81228 2 18263372524140638275" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24406, 10, -2 }, { 549, 10, -2 }, { 191, 10, -2 }, { 91, 10, -2 }, { 362, 10, -2 }, { 15, 10, -2 }, { 7, 10, -2 }, { 202, 10, -2 }, { 84, 10, -2 }, { -177, 10, -2 }, { 32, 10, -2 }, { 29, 10, -2 }, { 13, 10, -2 }, { 28, 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 { 505988, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1396, 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, 11, 9, 6, 13, 15, 2, 10, 12, 4, 14, 3, 8, 7 } } } } }, 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 -0.36", "10 0.08", "11 -0.15", "12 0.66", "13 0.28", "16 0.15", "17 0.15", "18 0.15", "2 -0.53", "22 0.45", "23 0.5", "3 -0.65", "4 -0.57", "5 -0.14", "6 0.2", "7 -0.15", "8 0.08", "9 -0.15" } }, { 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 { 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 { "6", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "3 3 4 12 anion", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 13, 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 3 } } }