PC-Compound ::= { id { id cid 5284594 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25 }, aid2 { 8, 19, 6, 41, 23, 50, 7, 13, 16, 6, 8, 9, 10, 7, 11, 12, 26, 17, 27, 13, 28, 29, 14, 19, 15, 30, 31, 14, 32, 33, 34, 35, 22, 17, 38, 39, 18, 36, 37, 24, 20, 21, 40, 23, 21, 42, 43, 44, 45, 25, 46, 25, 47, 48, 49 }, order { 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, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 8, bottom 9, below 10, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 2, top 5, bottom 7, below 11, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 4, top 6, bottom 12, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 17, bottom 5, below 27, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { 22314, 10, -4 }, { 51561, 10, -4 }, { 2, 10, 0 }, { 61607, 10, -4 }, { 36897, 10, -4 }, { 45133, 10, -4 }, { 5337, 10, -3 }, { 2866, 10, -3 }, { 42392, 10, -4 }, { 36897, 10, -4 }, { 45133, 10, -4 }, { 5337, 10, -3 }, { 55918, 10, -4 }, { 45133, 10, -4 }, { 36897, 10, -4 }, { 68418, 10, -4 }, { 2866, 10, -3 }, { 78164, 10, -4 }, { 2866, 10, -3 }, { 87724, 10, -4 }, { 85486, 10, -4 }, { 45133, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 36897, 10, -4 }, { 56284, 10, -4 }, { 20496, 10, -4 }, { 4376, 10, -3 }, { 36795, 10, -4 }, { 47254, 10, -4 }, { 51239, 10, -4 }, { 59476, 10, -4 }, { 5549, 10, -3 }, { 6184, 10, -3 }, { 54989, 10, -4 }, { 63215, 10, -4 }, { 70834, 10, -4 }, { 32912, 10, -4 }, { 40882, 10, -4 }, { 7526, 10, -3 }, { 52638, 10, -4 }, { 86962, 10, -4 }, { 93916, 10, -4 }, { 91196, 10, -4 }, { 82115, 10, -4 }, { 50503, 10, -4 }, { 14631, 10, -4 }, { 2, 10, 0 }, { 36897, 10, -4 }, { 2, 10, 0 } }, y { { -2572, 10, -4 }, { -20271, 10, -4 }, { 20922, 10, -4 }, { -12611, 10, -4 }, { -7855, 10, -4 }, { -12611, 10, -4 }, { -7855, 10, -4 }, { -12611, 10, -4 }, { -881, 10, -4 }, { 1655, 10, -4 }, { -22122, 10, -4 }, { 1655, 10, -4 }, { -881, 10, -4 }, { 6411, 10, -4 }, { -26877, 10, -4 }, { -19932, 10, -4 }, { -22122, 10, -4 }, { -17694, 10, -4 }, { 6411, 10, -4 }, { -20628, 10, -4 }, { -10882, 10, -4 }, { 15922, 10, -4 }, { 15922, 10, -4 }, { -27122, 10, -4 }, { 20677, 10, -4 }, { -1584, 10, -3 }, { -14975, 10, -4 }, { 5166, 10, -4 }, { 1787, 10, -4 }, { -27948, 10, -4 }, { -21045, 10, -4 }, { 579, 10, -4 }, { 7481, 10, -4 }, { 957, 10, -4 }, { 5249, 10, -4 }, { -23303, 10, -4 }, { -25642, 10, -4 }, { -31626, 10, -4 }, { -31626, 10, -4 }, { -12216, 10, -4 }, { -26377, 10, -4 }, { -26781, 10, -4 }, { -20311, 10, -4 }, { -8466, 10, -4 }, { -5678, 10, -4 }, { 19022, 10, -4 }, { -24021, 10, -4 }, { -33322, 10, -4 }, { 26877, 10, -4 }, { 27122, 10, -4 } }, style { annotation { wedge-up, wedge-up, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 6, 7, 8, 10, 10, 14, 19, 22, 23 }, aid2 { 9, 2, 26, 27, 14, 19, 22, 23, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value fval { 618, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value binary '00000371E07A30000000000000000000000018000001200000003C60C1 000000160048F10000001E00000800000F7CE19806300683000600800220420000020800202000 0888000E88880F262286B11B867823A5C0119BB807F0F0FF0FA000010000184000D00006900034 A000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2011.12.21" }, value sval "(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-methylene-2,4,5,6, 7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2011.12.21" }, value sval "(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-methylene-2,4,5,6, 7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2011.12.21" }, value sval "(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5, 6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2011.12.21" }, value sval "(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5, 6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2011.12.21" }, value sval "(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-methylene-2,4,5,6, 7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2011.12.21" }, value sval "InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17( 14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2/t1 6-,19+,20+,21-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2011.12.21" }, value sval "WJBLNOPPDWQMCH-MBPVOVBZSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.12.21" }, value fval { 27, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value fval { 339183444, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value sval "C21H25NO3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value fval { 3394281, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2011.12.21" }, value sval "C=C1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC6CC6)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2011.12.21" }, value sval "C=C1CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3CC6CC6)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value fval { 529, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value fval { 339183444, 10, -6 } } }, count { heavy-atom 25, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }