PC-Compound ::= { id { id cid 18412 }, 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 }, element { cl, o, n, c, c, c, c, c, c, c, c, 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 }, charge { { aid 1, value -1 }, { aid 3, value 1 } } }, bonds { aid1 { 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 28, 29, 29, 29 }, aid2 { 18, 24, 7, 8, 17, 5, 6, 9, 7, 13, 8, 14, 15, 16, 20, 21, 11, 12, 30, 31, 18, 32, 33, 19, 34, 35, 22, 36, 23, 37, 25, 38, 26, 39, 40, 41, 42, 43, 44, 29, 45, 46, 27, 47, 28, 48, 25, 49, 26, 50, 27, 28, 51, 52, 53, 54, 55, 56, 57 }, order { single, single, double, single, single, double, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 84467, 10, -4 }, { 32018, 10, -4 }, { 32018, 10, -4 }, { 32018, 10, -4 }, { 40678, 10, -4 }, { 23358, 10, -4 }, { 40678, 10, -4 }, { 23358, 10, -4 }, { 32018, 10, -4 }, { 49338, 10, -4 }, { 40678, 10, -4 }, { 49338, 10, -4 }, { 49617, 10, -4 }, { 14418, 10, -4 }, { 49617, 10, -4 }, { 14418, 10, -4 }, { 32018, 10, -4 }, { 40678, 10, -4 }, { 57998, 10, -4 }, { 40678, 10, -4 }, { 23358, 10, -4 }, { 58678, 10, -4 }, { 5357, 10, -4 }, { 32018, 10, -4 }, { 58678, 10, -4 }, { 5357, 10, -4 }, { 40678, 10, -4 }, { 23358, 10, -4 }, { 57998, 10, -4 }, { 51459, 10, -4 }, { 55444, 10, -4 }, { 38557, 10, -4 }, { 34572, 10, -4 }, { 47218, 10, -4 }, { 43232, 10, -4 }, { 49546, 10, -4 }, { 1449, 10, -3 }, { 49546, 10, -4 }, { 1449, 10, -3 }, { 25818, 10, -4 }, { 32018, 10, -4 }, { 38218, 10, -4 }, { 42798, 10, -4 }, { 46784, 10, -4 }, { 60119, 10, -4 }, { 64104, 10, -4 }, { 46047, 10, -4 }, { 17988, 10, -4 }, { 64035, 10, -4 }, { 0, 10, 0 }, { 64035, 10, -4 }, { 0, 10, 0 }, { 46047, 10, -4 }, { 17988, 10, -4 }, { 64198, 10, -4 }, { 57998, 10, -4 }, { 51798, 10, -4 } }, y { { 61166, 10, -4 }, { 762, 10, -2 }, { 162, 10, -2 }, { 362, 10, -2 }, { 312, 10, -2 }, { 312, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 462, 10, -2 }, { 962, 10, -2 }, { 912, 10, -2 }, { 1062, 10, -2 }, { 36547, 10, -4 }, { 36547, 10, -4 }, { 15853, 10, -4 }, { 15853, 10, -4 }, { 62, 10, -2 }, { 812, 10, -2 }, { 1112, 10, -2 }, { 512, 10, -2 }, { 512, 10, -2 }, { 31408, 10, -4 }, { 31408, 10, -4 }, { 662, 10, -2 }, { 20992, 10, -4 }, { 20992, 10, -4 }, { 612, 10, -2 }, { 612, 10, -2 }, { 1212, 10, -2 }, { 90374, 10, -4 }, { 97277, 10, -4 }, { 97026, 10, -4 }, { 90123, 10, -4 }, { 112026, 10, -4 }, { 105123, 10, -4 }, { 42746, 10, -4 }, { 42746, 10, -4 }, { 9654, 10, -4 }, { 9654, 10, -4 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 75374, 10, -4 }, { 82277, 10, -4 }, { 105374, 10, -4 }, { 112277, 10, -4 }, { 481, 10, -2 }, { 481, 10, -2 }, { 34529, 10, -4 }, { 34529, 10, -4 }, { 17871, 10, -4 }, { 17871, 10, -4 }, { 643, 10, -2 }, { 643, 10, -2 }, { 1212, 10, -2 }, { 1274, 10, -2 }, { 1212, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 13, 14, 15, 16, 20, 21, 22, 23, 24, 24 }, aid2 { 7, 8, 5, 6, 7, 13, 8, 14, 15, 16, 20, 21, 22, 23, 25, 26, 27, 28, 25, 26, 27, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 433, 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 2 }, { 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 7 }, { 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 '00000371E07A20000400000000000000000000000000000000003C60C1 000000000000B1FC00001E00000000000C0CA19E0632C6F30C1400A00324624400828820212220 08D8203E6C980C26E2C4B19B863828E4C011C8E80790C0F00EA000000000020000400000000004 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 "9-(4-hexoxyphenyl)-10-methyl-acridin-10-ium;chloride" }, { 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 "9-(4-hexoxyphenyl)-10-methylacridin-10-ium;chloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "9-(4-hexoxyphenyl)-10-methylacridin-10-ium;chloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "9-(4-hexoxyphenyl)-10-methyl-acridin-10-ium;chloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "9-(4-hexoxyphenyl)-10-methyl-acridin-10-ium;chloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C26H28NO.ClH/c1-3-4-5-10-19-28-21-17-15-20(16-18-21 )26-22-11-6-8-13-24(22)27(2)25-14-9-7-12-23(25)26;/h6-9,11-18H,3-5,10,19H2,1-2 H3;1H/q+1;/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "LDMMYYWIJJTTHG-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 405185942, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C26H28ClNO" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40595962, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCCCCCOC1=CC=C(C=C1)C2=C3C=CC=CC3=[N+](C4=CC=CC=C42)C.[Cl-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCCCCCOC1=CC=C(C=C1)C2=C3C=CC=CC3=[N+](C4=CC=CC=C42)C.[Cl-]" }, { 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 { 131, 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 { 405185942, 10, -6 } } }, count { heavy-atom 29, 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 2, tautomers 1 } }