PC-Compounds ::= { { id { id cid 54676489 }, 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 }, element { s, f, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 10, 11, 12, 13, 13, 14, 14, 16, 16, 17, 17, 19, 20, 20, 21 }, aid2 { 9, 10, 19, 12, 29, 15, 8, 15, 22, 10, 13, 23, 18, 9, 11, 12, 11, 18, 14, 16, 17, 15, 24, 19, 25, 20, 26, 21, 21, 27, 28 }, order { single, single, single, single, single, double, single, single, single, single, single, single, triple, double, single, single, double, single, double, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -1799, 10, -4 }, { 43832, 10, -4 }, { -24366, 10, -4 }, { -5625, 10, -3 }, { -34265, 10, -4 }, { 14155, 10, -4 }, { -9788, 10, -4 }, { -21232, 10, -4 }, { -18401, 10, -4 }, { 1511, 10, -4 }, { -9816, 10, -4 }, { -28302, 10, -4 }, { 27303, 10, -4 }, { -4094, 10, -3 }, { -44573, 10, -4 }, { 29255, 10, -4 }, { 38055, 10, -4 }, { -9801, 10, -4 }, { 41957, 10, -4 }, { 50757, 10, -4 }, { 52709, 10, -4 }, { -3616, 10, -3 }, { 15058, 10, -4 }, { -48995, 10, -4 }, { 21137, 10, -4 }, { 36648, 10, -4 }, { 59129, 10, -4 }, { 62597, 10, -4 }, { -3223, 10, -3 } }, y { { -10682, 10, -4 }, { -20484, 10, -4 }, { -3144, 10, -3 }, { 1627, 10, -4 }, { 8132, 10, -4 }, { 10719, 10, -4 }, { 38277, 10, -4 }, { 4507, 10, -4 }, { -8593, 10, -4 }, { 589, 10, -3 }, { 12923, 10, -4 }, { -18731, 10, -4 }, { 5047, 10, -4 }, { -15284, 10, -4 }, { -1158, 10, -4 }, { -5177, 10, -4 }, { 9787, 10, -4 }, { 26924, 10, -4 }, { -10664, 10, -4 }, { 4304, 10, -4 }, { -5924, 10, -4 }, { 17815, 10, -4 }, { 207, 10, -2 }, { -22549, 10, -4 }, { -8878, 10, -4 }, { 17742, 10, -4 }, { 7991, 10, -4 }, { -10198, 10, -4 }, { -37166, 10, -4 } }, z { { -6568, 10, -4 }, { 16937, 10, -4 }, { -6955, 10, -4 }, { 5735, 10, -4 }, { 319, 10, -3 }, { -4868, 10, -4 }, { 5228, 10, -4 }, { 102, 10, -4 }, { -3174, 10, -4 }, { -3647, 10, -4 }, { -149, 10, -4 }, { -3557, 10, -4 }, { -3031, 10, -4 }, { -574, 10, -4 }, { 3063, 10, -4 }, { 6254, 10, -4 }, { -10549, 10, -4 }, { 2821, 10, -4 }, { 8022, 10, -4 }, { -8781, 10, -4 }, { 502, 10, -4 }, { 5577, 10, -4 }, { -6752, 10, -4 }, { -679, 10, -4 }, { 12445, 10, -4 }, { -17821, 10, -4 }, { -14635, 10, -4 }, { 1879, 10, -4 }, { -6767, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03424C0900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 577816, 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 { 45741, 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 18339078293454120887", "10616163 171 18411139151783400662", "11045515 52 17967531285214652965", "11578080 2 17970884834518860796", "12107183 9 17685489845788878224", "12236239 1 18187088364323692564", "12553582 1 18412537738825684502", "12633257 1 17989215840810355193", "12788726 201 18410301276451262712", "13004483 165 18334851697431301813", "13140716 1 18272086166485592113", "13167823 11 18333452053783981670", "13533116 47 18113900438273450506", "13862211 1 18341894117326690991", "14178342 30 18120924011383313930", "15042514 8 18412831304378270855", "15375462 189 18333732454913204368", "15537594 2 18260552242408292274", "17492 89 18263643961895186786", "17804303 29 18201440328387613993", "1813 80 17676778595192075870", "18222031 100 18130219471219741261", "19784866 135 18411411783015890553", "200 152 18113901571833599372", "20510252 161 18129385903682558040", "20645477 70 15574708063775762888", "21033648 29 15985101877600577554", "21250096 35 18409445929181614471", "21267235 1 18337120032847698399", "22950370 63 18337112357809679699", "2297311 6 18272665532125856884", "23366157 5 17904199583369825549", "23402539 116 18202561778988004109", "23557571 272 17774174413307201964", "23559900 14 18059581325529944716", "3004659 81 18259985981240417894", "312423 11 18114473241045183924", "3178227 256 18337971068956202979", "335352 9 18341335574231313661", "351380 3 18261111880952367410", "4409770 3 18263352608741569941", "5104073 3 18200038490017644827", "559249 180 18115581539527324530", "90316 7 18413108351096136137" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40206, 10, -2 }, { 1117, 10, -2 }, { 279, 10, -2 }, { 95, 10, -2 }, { 48, 10, -1 }, { 138, 10, -2 }, { 11, 10, -2 }, { -391, 10, -2 }, { 123, 10, -2 }, { -179, 10, -2 }, { 32, 10, -2 }, { 9, 10, -1 }, { -24, 10, -2 }, { -161, 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 { 875828, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2197, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 25, 20, 19, 16, 10, 13, 22, 9, 14, 3, 8, 26, 12, 18, 5, 2, 27, 17, 23, 7, 11, 15, 21, 24, 4, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.08", "10 0.12", "11 0.02", "12 0.12", "13 0.1", "14 -0.14", "15 0.62", "16 -0.15", "17 -0.15", "18 0.54", "19 0.19", "2 -0.19", "20 -0.15", "21 -0.15", "22 0.37", "23 0.4", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.45", "3 -0.53", "4 -0.57", "5 -0.49", "6 -0.58", "7 -0.56", "8 0.06", "9 -0.01" } }, { 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 { 2, 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 { "9", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 cation", "1 6 donor", "1 7 acceptor", "5 1 8 9 10 11 rings", "6 13 16 17 19 20 21 rings", "6 5 8 9 12 14 15 rings" } } }, count { heavy-atom 21, 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 26 } } }