PC-Compounds ::= { { id { id cid 59894510 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 16, 17, 17, 17 }, aid2 { 15, 33, 15, 4, 5, 18, 19, 10, 15, 20, 7, 9, 7, 8, 13, 21, 11, 12, 11, 22, 23, 24, 25, 26, 14, 27, 16, 28, 16, 17, 29, 30, 31, 32 }, order { single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 3, top 10, bottom 15, below 20, parity any, type tetrahedral } }, 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 }, conformers { { x { { 28795, 10, -4 }, { 36338, 10, -4 }, { 23914, 10, -4 }, { 33164, 10, -4 }, { 9394, 10, -4 }, { -11858, 10, -4 }, { 1823, 10, -4 }, { -17945, 10, -4 }, { 3409, 10, -4 }, { 4753, 10, -3 }, { -10172, 10, -4 }, { -31628, 10, -4 }, { -19632, 10, -4 }, { -39198, 10, -4 }, { 32997, 10, -4 }, { -33213, 10, -4 }, { -53718, 10, -4 }, { 26626, 10, -4 }, { 25649, 10, -4 }, { 29482, 10, -4 }, { 6573, 10, -4 }, { 9203, 10, -4 }, { 51745, 10, -4 }, { 47917, 10, -4 }, { 53963, 10, -4 }, { -14639, 10, -4 }, { -36411, 10, -4 }, { -15164, 10, -4 }, { -39009, 10, -4 }, { -57162, 10, -4 }, { -55742, 10, -4 }, { -59586, 10, -4 }, { 28751, 10, -4 } }, y { { 15375, 10, -4 }, { 18501, 10, -4 }, { -8902, 10, -4 }, { -4237, 10, -4 }, { -8706, 10, -4 }, { 3109, 10, -4 }, { 2763, 10, -4 }, { -8341, 10, -4 }, { -19965, 10, -4 }, { -9189, 10, -4 }, { -19798, 10, -4 }, { -7996, 10, -4 }, { 14565, 10, -4 }, { 3473, 10, -4 }, { 10947, 10, -4 }, { 14732, 10, -4 }, { 3669, 10, -4 }, { -19155, 10, -4 }, { -2911, 10, -4 }, { -8267, 10, -4 }, { 11522, 10, -4 }, { -28952, 10, -4 }, { -5683, 10, -4 }, { -20129, 10, -4 }, { -5477, 10, -4 }, { -28712, 10, -4 }, { -16757, 10, -4 }, { 23479, 10, -4 }, { 23719, 10, -4 }, { 13842, 10, -4 }, { -2346, 10, -4 }, { -315, 10, -4 }, { 25172, 10, -4 } }, z { { 15884, 10, -4 }, { -529, 10, -3 }, { -8522, 10, -4 }, { 293, 10, -3 }, { -5112, 10, -4 }, { -4366, 10, -4 }, { -7517, 10, -4 }, { 1304, 10, -4 }, { 464, 10, -4 }, { 1103, 10, -4 }, { 3657, 10, -4 }, { 4456, 10, -4 }, { -6719, 10, -4 }, { 2051, 10, -4 }, { 3744, 10, -4 }, { -3525, 10, -4 }, { 5458, 10, -4 }, { -11393, 10, -4 }, { -17565, 10, -4 }, { 12457, 10, -4 }, { -11903, 10, -4 }, { 241, 10, -3 }, { -8382, 10, -4 }, { 1188, 10, -4 }, { 9153, 10, -4 }, { 8013, 10, -4 }, { 8804, 10, -4 }, { -11073, 10, -4 }, { -5464, 10, -4 }, { 7608, 10, -4 }, { 14386, 10, -4 }, { -2878, 10, -4 }, { 16382, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0391EAEE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 424074, 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 { 30531, 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 18410572855601556164", "10646746 165 18408604734156553390", "11132069 177 18333173869010546239", "11543360 7 16702013201864853319", "12119455 92 17917990559710310838", "12236239 1 16370732508357356238", "122479 349 18411701018982732234", "12251169 10 18259702298534485470", "12403259 226 18190738626916254260", "12403259 415 18335135358509345749", "12596602 18 16226056620949217689", "12824470 246 14853030562716074659", "13081056 2 18411702066996677733", "13140716 1 18116445906539238059", "13533116 47 17096078096192840531", "13583140 156 16226590983790006797", "14787075 74 18342173410396542681", "15196674 1 18408888472544131767", "15295992 7 18130781300313325026", "16945 1 18114196211270246327", "17804303 29 18334298622150850774", "17834072 33 17632571674231134629", "18186145 218 18343304729945555494", "19862831 5 13398633857045501772", "20528008 55 18410854369443903999", "212847 35 18342178869073356544", "21524375 3 18413388713465301062", "22854114 59 18410014316948676357", "23402539 116 18334009493684876023", "23557571 272 18198637711697845271", "23559900 14 18410018732243856166", "2748010 2 17898860045804454047", "351380 180 18412822465013568786", "3524813 1 18412256207967289944", "4072396 5 17604139355730046523", "4463277 69 12324237239506187377", "474 4 18343866631958799985", "5104073 3 18409450322964963515", "5374978 207 18186803582111471913", "53812653 166 18410011000849035855", "6333272 397 18335422369693372564", "69090 78 18342736321384476951", "7364860 26 18122342380682109310", "7808743 9 18121220050531217756", "90316 7 16805316665659238517", "9999458 23 18040437685655411558" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33811, 10, -2 }, { 92, 10, -1 }, { 193, 10, -2 }, { 92, 10, -2 }, { 7, 10, -1 }, { 4, 10, -2 }, { 12, 10, -2 }, { -232, 10, -2 }, { 174, 10, -2 }, { -58, 10, -2 }, { 8, 10, -2 }, { -33, 10, -2 }, { -21, 10, -2 }, { 64, 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 { 722379, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1893, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 5, 8, 15, 19, 10, 12, 14, 17, 7, 13, 20, 6, 18, 2, 3, 16, 11, 9, 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 { "21", "1 -0.65", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.14", "15 0.66", "16 -0.15", "17 0.14", "2 -0.57", "21 0.15", "22 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.14", "33 0.5", "4 0.06", "5 -0.14", "7 -0.15", "9 -0.15" } }, { 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 { "6", "1 1 acceptor", "1 10 hydrophobe", "1 2 acceptor", "3 1 2 15 anion", "6 5 6 7 8 9 11 rings", "6 6 8 12 13 14 16 rings" } } }, count { heavy-atom 17, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }