PC-Compound ::= { id { id cid 6365278 }, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, element { s, na, o, o, o, o, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value 1 }, { aid 4, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 3, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 24 }, aid2 { 3, 4, 5, 6, 23, 8, 9, 25, 26, 12, 27, 28, 14, 29, 30, 11, 13, 31, 32, 15, 33, 34, 16, 35, 36, 17, 37, 38, 19, 39, 40, 18, 41, 42, 21, 43, 44, 20, 45, 46, 22, 47, 48, 23, 49, 50, 24, 51, 52, 22, 53, 54, 55, 56, 57, 58, 59 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 21, ltop 16, lbottom 53, right 22, rtop 54, rbottom 18, parity opposite, type planar } }, coords { { type { twod, computed, units-unknown }, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 17320508956909, 10, -13 }, { 0, 10, 0 }, { 25980763435364, 10, -13 }, { 866025447845459, 10, -15 }, { 12320508956909, 10, -13 }, { 22320508956909, 10, -13 }, { 69282035827637, 10, -13 }, { 7794228553772, 10, -12 }, { 60621776580811, 10, -13 }, { 1472243118286, 10, -11 }, { 1385640621185, 10, -11 }, { 86602544784546, 10, -13 }, { 1558845710754, 10, -11 }, { 51961522102356, 10, -13 }, { 1299038124084, 10, -11 }, { 95262794494629, 10, -13 }, { 1645448303223, 10, -11 }, { 1212435531616, 10, -11 }, { 43301272392273, 10, -13 }, { 1732050895691, 10, -11 }, { 1039230442047, 10, -11 }, { 1125833034515, 10, -11 }, { 34641017913818, 10, -13 }, { 1818653297424, 10, -11 }, { 65296754837036, 10, -13 }, { 73267316818237, 10, -13 }, { 8192756652832, 10, -12 }, { 73957004547119, 10, -13 }, { 64607057571411, 10, -13 }, { 56636490821838, 10, -13 }, { 151209602356, 10, -10 }, { 1432390213013, 10, -11 }, { 1345787811279, 10, -11 }, { 1425493431091, 10, -11 }, { 90587825775147, 10, -13 }, { 82617263793945, 10, -13 }, { 1518992805481, 10, -11 }, { 1598698616028, 10, -11 }, { 55946803092956, 10, -13 }, { 47976236343384, 10, -13 }, { 133889093399, 10, -10 }, { 1259185314178, 10, -11 }, { 99248075485229, 10, -13 }, { 91277513504028, 10, -13 }, { 1685301208496, 10, -11 }, { 1605595397949, 10, -11 }, { 117258272171, 10, -10 }, { 1252288341522, 10, -11 }, { 47286558151245, 10, -13 }, { 39315991401672, 10, -13 }, { 1692197990417, 10, -11 }, { 1771903800964, 10, -11 }, { 1039230442047, 10, -11 }, { 1125833034515, 10, -11 }, { 30655736923218, 10, -13 }, { 38626298904419, 10, -13 }, { 1849653244019, 10, -11 }, { 1872346878052, 10, -11 }, { 178765335083, 10, -10 } }, y { { 866025447845459, 10, -15 }, { 866025447845459, 10, -15 }, { 13660254478455, 10, -13 }, { 366025447845459, 10, -15 }, { 17320508956909, 10, -13 }, { 0, 10, 0 }, { 866025447845459, 10, -15 }, { 13660254478455, 10, -13 }, { 13660254478455, 10, -13 }, { 13660254478455, 10, -13 }, { 866025447845459, 10, -15 }, { 866025447845459, 10, -15 }, { 866025447845459, 10, -15 }, { 866025447845459, 10, -15 }, { 13660254478455, 10, -13 }, { 13660254478455, 10, -13 }, { 13660254478455, 10, -13 }, { 866025447845459, 10, -15 }, { 13660254478455, 10, -13 }, { 866025447845459, 10, -15 }, { 866025447845459, 10, -15 }, { 13660254478455, 10, -13 }, { 866025447845459, 10, -15 }, { 13660254478455, 10, -13 }, { 391077756881714, 10, -15 }, { 391077995300293, 10, -15 }, { 18409731388092, 10, -13 }, { 18409729003906, 10, -13 }, { 18409730195999, 10, -13 }, { 18409729003906, 10, -13 }, { 18409731388092, 10, -13 }, { 18409729003906, 10, -13 }, { 391077876091003, 10, -15 }, { 391077876091003, 10, -15 }, { 391077995300293, 10, -15 }, { 391077756881714, 10, -15 }, { 391077816486359, 10, -15 }, { 391077816486359, 10, -15 }, { 391077816486359, 10, -15 }, { 391077935695648, 10, -15 }, { 18409729003906, 10, -13 }, { 18409731388092, 10, -13 }, { 18409729003906, 10, -13 }, { 18409729003906, 10, -13 }, { 18409730195999, 10, -13 }, { 18409730195999, 10, -13 }, { 391077995300293, 10, -15 }, { 391077756881714, 10, -15 }, { 18409729003906, 10, -13 }, { 18409730195999, 10, -13 }, { 391077697277069, 10, -15 }, { 391078114509583, 10, -15 }, { 246025443077087, 10, -15 }, { 19860254526138, 10, -13 }, { 391077876091003, 10, -15 }, { 391077876091003, 10, -15 }, { 829089879989624, 10, -15 }, { 16760258674622, 10, -13 }, { 19029610157013, 10, -13 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2007.06.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 344, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 16 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371F0783820400000000000000000000000000000000000000000 000000000000000000001A00000000000800A08002020000000000800020420030000000200000 08080000000800000200010000000004800008000380C0A0000000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "sodium;[(E)-octadec-9-enyl] sulfate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "sodium;[(E)-octadec-9-enyl] sulfate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "sodium;[(E)-octadec-9-enyl] sulfate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "sodium;[(E)-octadec-9-enyl] sulfate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "sodium;[(E)-octadec-9-enyl] sulfate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C18H36O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-1 6-17-18-22-23(19,20)21;/h9-10H,2-8,11-18H2,1H3,(H,19,20,21);/q;+1/p-1/b10-9+;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "MWZFQMUXPSUDJQ-RRABGKBLSA-M" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 370215375, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C18H35NaO4S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 370522869, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCCCCCCCC=CCCCCCCCCOS(=O)(=O)[O-].[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCCCCCCC/C=C/CCCCCCCCOS(=O)(=O)[O-].[Na+]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 748, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 370215375, 10, -6 } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers 1 } }