PC-Compounds ::= { { id { id cid 6857457 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18 }, aid2 { 2, 3, 9, 19, 4, 10, 20, 5, 6, 21, 8, 11, 15, 7, 14, 22, 8, 23, 24, 12, 16, 25, 26, 27, 12, 28, 29, 13, 30, 31, 13, 32, 33, 34, 35, 36, 37, 17, 38, 39, 40, 41, 42, 18, 43, 44, 18, 45, 46, 47, 48 }, order { 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, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 2, top 3, bottom 9, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 2, above 1, top 4, bottom 10, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 3, above 1, top 5, bottom 6, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 4, above 2, top 11, bottom 8, below 15, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 3, top 14, bottom 7, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 16, bottom 12, below 25, 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 }, conformers { { x { { 56591, 10, -4 }, { 65251, 10, -4 }, { 47931, 10, -4 }, { 65251, 10, -4 }, { 38831, 10, -4 }, { 47931, 10, -4 }, { 38751, 10, -4 }, { 56591, 10, -4 }, { 56752, 10, -4 }, { 74714, 10, -4 }, { 74714, 10, -4 }, { 47771, 10, -4 }, { 8055, 10, -3 }, { 29562, 10, -4 }, { 65251, 10, -4 }, { 29396, 10, -4 }, { 20084, 10, -4 }, { 2, 10, 0 }, { 63985, 10, -4 }, { 66151, 10, -4 }, { 55292, 10, -4 }, { 38995, 10, -4 }, { 4581, 10, -3 }, { 41825, 10, -4 }, { 38783, 10, -4 }, { 60576, 10, -4 }, { 52606, 10, -4 }, { 58932, 10, -4 }, { 62843, 10, -4 }, { 72203, 10, -4 }, { 80087, 10, -4 }, { 80087, 10, -4 }, { 72203, 10, -4 }, { 43798, 10, -4 }, { 51781, 10, -4 }, { 85158, 10, -4 }, { 85158, 10, -4 }, { 33645, 10, -4 }, { 25663, 10, -4 }, { 71451, 10, -4 }, { 65251, 10, -4 }, { 59051, 10, -4 }, { 25423, 10, -4 }, { 33406, 10, -4 }, { 18038, 10, -4 }, { 13967, 10, -4 }, { 139, 10, -2 }, { 17864, 10, -4 } }, y { { -4509, 10, -4 }, { 491, 10, -4 }, { 491, 10, -4 }, { 10491, 10, -4 }, { -4578, 10, -4 }, { 10491, 10, -4 }, { -14994, 10, -4 }, { 15491, 10, -4 }, { -14924, 10, -4 }, { -2556, 10, -4 }, { 13538, 10, -4 }, { -20202, 10, -4 }, { 5491, 10, -4 }, { 1063, 10, -4 }, { 20491, 10, -4 }, { -20491, 10, -4 }, { -4216, 10, -4 }, { -15066, 10, -4 }, { -8702, 10, -4 }, { -7961, 10, -4 }, { 4741, 10, -4 }, { 3921, 10, -4 }, { 16317, 10, -4 }, { 9414, 10, -4 }, { -23494, 10, -4 }, { 2024, 10, -3 }, { 2024, 10, -3 }, { -20728, 10, -4 }, { -13769, 10, -4 }, { -8226, 10, -4 }, { -5649, 10, -4 }, { 1663, 10, -3 }, { 19207, 10, -4 }, { -24962, 10, -4 }, { -24931, 10, -4 }, { 1344, 10, -4 }, { 9638, 10, -4 }, { 573, 10, -3 }, { 5884, 10, -4 }, { 20491, 10, -4 }, { 26691, 10, -4 }, { 20491, 10, -4 }, { -25251, 10, -4 }, { -2522, 10, -3 }, { 1637, 10, -4 }, { -523, 10, -3 }, { -13958, 10, -4 }, { -20886, 10, -4 } }, style { annotation { wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up }, aid1 { 1, 2, 3, 4, 5, 7 }, aid2 { 19, 20, 21, 15, 22, 25 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 32, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 0 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 0 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07800000000000000000000000000000001800000003060 C0000000000060C00000001800000000000F008000000200000000000000000000000000000000 000000000000000000020000000000000000000000010080C00F80000000000000008000040000 200000000008000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(5S,8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,1 2,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(5S,8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,1 2,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(5S,8R,9R,10S,13S,14 S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopent a[a]phenanthrene" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(5S,8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,1 2,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(5S,8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,1 2,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(5S,8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,1 2,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H30/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13 )15(16)10-12-18/h13-17H,2-12H2,1H3/t13-,14-,15+,16+,17-,18-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GRXPVLPQNMUNNX-ARAZSQDJSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 72, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "246.234750957" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H30" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "246.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC12CCCC1C3CCC4CCCCC4C3CC2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[C@@]12CCC[C@H]1[C@@H]3CC[C@@H]4CCCC[C@@H]4[C@H]3CC2" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 0, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "246.234750957" } }, count { heavy-atom 18, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }