PC-Compounds ::= { { id { id cid 199214 }, 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, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 15, 15, 15, 16, 16, 16 }, aid2 { 10, 27, 13, 15, 14, 16, 5, 9, 22, 6, 11, 17, 7, 10, 8, 12, 9, 18, 19, 20, 21, 13, 23, 24, 25, 14, 26, 14, 28, 29, 30, 31, 32, 33 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 11, below 17, 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 { { 281, 10, -4 }, { 25048, 10, -4 }, { 28237, 10, -4 }, { -34369, 10, -4 }, { -23877, 10, -4 }, { -9998, 10, -4 }, { -8273, 10, -4 }, { -20154, 10, -4 }, { -33319, 10, -4 }, { 1307, 10, -4 }, { -27713, 10, -4 }, { 4646, 10, -4 }, { 14113, 10, -4 }, { 1578, 10, -3 }, { 33515, 10, -4 }, { 34777, 10, -4 }, { -23746, 10, -4 }, { -1893, 10, -3 }, { -20501, 10, -4 }, { -34312, 10, -4 }, { -41632, 10, -4 }, { -43571, 10, -4 }, { -20952, 10, -4 }, { -27361, 10, -4 }, { -37821, 10, -4 }, { 6011, 10, -4 }, { 9197, 10, -4 }, { 28143, 10, -4 }, { 42013, 10, -4 }, { 37409, 10, -4 }, { 36068, 10, -4 }, { 44647, 10, -4 }, { 29087, 10, -4 } }, y { { 24287, 10, -4 }, { 13933, 10, -4 }, { -12954, 10, -4 }, { -1401, 10, -4 }, { 8714, 10, -4 }, { 284, 10, -3 }, { -10829, 10, -4 }, { -20071, 10, -4 }, { -12558, 10, -4 }, { 11096, 10, -4 }, { 17781, 10, -4 }, { -16015, 10, -4 }, { 5857, 10, -4 }, { -7686, 10, -4 }, { 14929, 10, -4 }, { -17922, 10, -4 }, { 14862, 10, -4 }, { -272, 10, -2 }, { -25795, 10, -4 }, { -9041, 10, -4 }, { -19486, 10, -4 }, { 2911, 10, -4 }, { 26356, 10, -4 }, { 12488, 10, -4 }, { 2182, 10, -3 }, { -2661, 10, -3 }, { 28168, 10, -4 }, { 12952, 10, -4 }, { 8124, 10, -4 }, { 25145, 10, -4 }, { -9955, 10, -4 }, { -21612, 10, -4 }, { -26201, 10, -4 } }, z { { 6083, 10, -4 }, { 2135, 10, -4 }, { -3366, 10, -4 }, { 5854, 10, -4 }, { 3571, 10, -4 }, { 1786, 10, -4 }, { -1066, 10, -4 }, { -1675, 10, -4 }, { -3565, 10, -4 }, { 2802, 10, -4 }, { -8184, 10, -4 }, { -2715, 10, -4 }, { 1045, 10, -4 }, { -1713, 10, -4 }, { -9288, 10, -4 }, { 8297, 10, -4 }, { 1266, 10, -3 }, { -9915, 10, -4 }, { 7681, 10, -4 }, { -13901, 10, -4 }, { -1835, 10, -4 }, { 505, 10, -3 }, { -9011, 10, -4 }, { -17769, 10, -4 }, { -6906, 10, -4 }, { -476, 10, -3 }, { 6378, 10, -4 }, { -1863, 10, -3 }, { -8265, 10, -4 }, { -9705, 10, -4 }, { 15691, 10, -4 }, { 5377, 10, -4 }, { 12643, 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 "00030A2E00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 574018, 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 { 35546, 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 { "10062212 137 18338789014321288723", "10608611 8 18410008840591359773", "10756046 5 18336838524043856846", "10967382 1 18268429220876289171", "10980938 120 18412267272003179626", "11132069 177 18272083847055624227", "11206711 2 18268428117154148997", "13140716 1 18412544271339092722", "13380535 21 18339654428603258070", "14144814 61 18341896337270927483", "14325111 11 18410857663594220609", "15196674 1 18411700998051026307", "15219456 202 18408882919162142941", "15375462 189 18340498870908418955", "15442244 35 18337952290393917626", "15536298 74 18343303682569647014", "15775835 57 18340216279351019717", "16945 1 18125447410092337990", "17844478 74 18187377553415010217", "18186145 218 18339649953342346356", "18619055 16 18410009914275109500", "21267235 1 18411710888870559838", "21501502 16 18411419526889280575", "21501925 9 18339631296184007450", "2334 1 18340486758958348934", "23366157 5 18040715888067262166", "23402539 116 18055334860719246335", "23463225 33 18410855451759948738", "23532345 88 18187082854033574188", "23552423 10 18334858329039882050", "23559900 14 18199465464314013734", "2748010 2 18341894099429306006", "335352 9 18123189004597768431", "5104073 3 18411704296591256851", "5255222 1 18269269239312575713", "53812653 166 18129380573860044536", "53812654 25 18131623495865487382", "63268167 104 18412829118112946449", "7364860 26 18343021112439527466", "8809292 202 18335425647054392267" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 30668, 10, -2 }, { 579, 10, -2 }, { 246, 10, -2 }, { 82, 10, -2 }, { 78, 10, -2 }, { 23, 10, -2 }, { -3, 10, -2 }, { -6, 10, -1 }, { -27, 10, -2 }, { 31, 10, -2 }, { -5, 10, -2 }, { 12, 10, -2 }, { 11, 10, -2 }, { -44, 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 { 646299, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1732, 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 "2012.02.08" }, value ivec { 2, 3, 7, 1, 5, 6, 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 -0.53", "10 0.08", "12 -0.15", "13 0.08", "14 0.08", "15 0.28", "16 0.28", "2 -0.36", "22 0.36", "26 0.15", "27 0.45", "3 -0.36", "4 -0.9", "5 0.41", "6 -0.14", "7 -0.14", "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 { 28, 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 donor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 4 5 6 7 8 9 rings", "6 6 7 10 12 13 14 rings" } } }, count { heavy-atom 16, 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 9 } } }