PC-Compounds ::= { { id { id cid 10168 }, 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 { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20 }, aid2 { 13, 27, 11, 12, 15, 28, 21, 29, 21, 8, 11, 13, 12, 14, 10, 11, 15, 12, 17, 18, 16, 22, 19, 18, 21, 20, 23, 24, 20, 25, 26 }, order { single, single, double, double, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, double, single, double, single, single, double, 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, 27, 28, 29 }, conformers { { x { { 12271, 10, -4 }, { -12663, 10, -4 }, { -2178, 10, -4 }, { -37941, 10, -4 }, { 52897, 10, -4 }, { 47522, 10, -4 }, { 3693, 10, -4 }, { 6434, 10, -4 }, { -21272, 10, -4 }, { -1853, 10, -3 }, { -1026, 10, -3 }, { -4577, 10, -4 }, { 14222, 10, -4 }, { 19704, 10, -4 }, { -34542, 10, -4 }, { 30166, 10, -4 }, { -29058, 10, -4 }, { 27432, 10, -4 }, { -45003, 10, -4 }, { -42267, 10, -4 }, { 43951, 10, -4 }, { 21891, 10, -4 }, { -2719, 10, -3 }, { 35424, 10, -4 }, { -55331, 10, -4 }, { -50429, 10, -4 }, { 20852, 10, -4 }, { -30031, 10, -4 }, { 62159, 10, -4 } }, y { { -30172, 10, -4 }, { -24301, 10, -4 }, { 28101, 10, -4 }, { -2012, 10, -3 }, { -4138, 10, -4 }, { 17947, 10, -4 }, { -7448, 10, -4 }, { 6244, 10, -4 }, { -245, 10, -3 }, { 11243, 10, -4 }, { -12297, 10, -4 }, { 1609, 10, -3 }, { -16677, 10, -4 }, { 10709, 10, -4 }, { -6914, 10, -4 }, { 1478, 10, -4 }, { 20472, 10, -4 }, { -12185, 10, -4 }, { 2317, 10, -4 }, { 15981, 10, -4 }, { 6121, 10, -4 }, { 2136, 10, -3 }, { 31177, 10, -4 }, { -19554, 10, -4 }, { -107, 10, -3 }, { 23147, 10, -4 }, { -34744, 10, -4 }, { -25712, 10, -4 }, { -905, 10, -4 } }, z { { -8, 10, -4 }, { 15, 10, -4 }, { 12, 10, -4 }, { 2, 10, -4 }, { 8, 10, -4 }, { -5, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { -2, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -4 }, { 0, 10, 0 }, { -2, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { -2, 10, -4 }, { -5, 10, -4 }, { -4, 10, -4 }, { -4, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { -5, 10, -4 }, { -5, 10, -4 }, { -4, 10, -4 }, { -9, 10, -4 }, { -4, 10, -4 }, { 11, 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 "000027B800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 686965, 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 { 50846, 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 { "10411042 1 17474108078014113454", "10493431 412 18269565953339895465", "10498660 4 18410294674922913756", "10616163 171 18410857672284589919", "10967382 1 18338516322768651303", "11112241 14 16053761070513734896", "11132069 177 18409728443646081177", "11578080 2 16880465970251001054", "12011746 2 18411414016725795421", "12236239 1 17822008735941251148", "12390115 104 18200049372811105841", "12403814 3 17603301544648884029", "12788726 201 17130428969891162825", "12839892 36 18337935806573543930", "12954195 1 17914635873199923916", "13132413 78 18412263956188401997", "13140716 1 17978237380748065187", "13214271 11 18413105065582804717", "138480 1 17689997830145918786", "13862211 1 18410849988456228526", "14787075 74 18271241724201582520", "14790565 3 18410863182654238816", "15196674 1 18410573989646956454", "15442244 35 17978509737119017459", "15536298 74 18270120106524723222", "16945 1 18338797943927191847", "19591789 44 18339360880600163352", "200 152 18060414720851970709", "20510252 161 18343586217802211793", "21029758 11 18343016726961894417", "21267235 1 18410019848582002819", "21421861 104 17898004620951251034", "2334 1 18410855434849033379", "23366157 5 17970072141091609650", "23402539 116 18342168981657591294", "23463225 33 18336828581004649021", "23557571 272 18272379688914152982", "23559900 14 18198340655049243982", "2748010 2 18338801104986231055", "335352 9 18266458707240121534", "34934 24 18410288074001057415", "350125 39 18338802342116335721", "3545911 37 18410294679449859541", "4214541 1 18410575071905095872", "474 4 17748835132931610636", "474229 33 18410572911836947014", "5104073 3 18410011018223987362", "58051976 378 18340767031444580180", "59755656 215 18340493253766844862", "7364860 26 18197216936859193670", "9709674 26 18340492162006407318" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39695, 10, -2 }, { 882, 10, -2 }, { 271, 10, -2 }, { 59, 10, -2 }, { 387, 10, -2 }, { 56, 10, -2 }, { 0, 10, 0 }, { -197, 10, -2 }, { 0, 10, 0 }, { -5, 10, -1 }, { 0, 10, 0 }, { -3, 10, -2 }, { -2, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 903159, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2045, 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 } } } } }, 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 -0.53", "10 0.09", "11 0.4", "12 0.4", "13 0.08", "14 -0.15", "15 0.08", "16 0.09", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.63", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.45", "28 0.45", "29 0.5", "3 -0.57", "4 -0.53", "5 -0.65", "6 -0.57", "7 0.09", "8 0.09", "9 0.09" } }, { 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 { 1, 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 { "10", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "3 5 6 21 anion", "6 7 8 13 14 16 18 rings", "6 7 8 9 10 11 12 rings", "6 9 10 15 17 19 20 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 24 } } }