PC-Compounds ::= { { id { id cid 5281235 }, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97 }, element { o, 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, 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, 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, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 36, 37, 37, 38, 38, 39, 39, 39, 40, 40, 41 }, aid2 { 5, 73, 3, 6, 12, 13, 5, 42, 43, 7, 11, 16, 17, 8, 44, 9, 18, 10, 45, 46, 9, 47, 48, 19, 14, 49, 50, 15, 20, 51, 52, 53, 54, 55, 56, 15, 57, 58, 21, 59, 60, 61, 62, 63, 64, 22, 65, 66, 67, 68, 23, 69, 70, 71, 72, 24, 74, 25, 75, 26, 27, 28, 29, 76, 77, 78, 30, 79, 80, 81, 82, 31, 83, 32, 84, 33, 85, 34, 86, 35, 87, 36, 37, 38, 39, 88, 89, 90, 40, 91, 41, 92, 93, 94, 95, 41, 96, 97 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 1, top 3, bottom 8, below 44, parity clockwise, type tetrahedral }, planar { left 18, ltop 6, lbottom 65, right 22, rtop 74, rbottom 24, parity opposite, type planar }, planar { left 20, ltop 11, lbottom 69, right 23, rtop 75, rbottom 25, parity opposite, type planar }, planar { left 24, ltop 22, lbottom 26, right 27, rtop 79, rbottom 30, parity opposite, type planar }, planar { left 25, ltop 23, lbottom 28, right 29, rtop 83, rbottom 31, parity opposite, type planar }, planar { left 30, ltop 27, lbottom 84, right 32, rtop 86, rbottom 34, parity opposite, type planar }, planar { left 31, ltop 29, lbottom 85, right 33, rtop 87, rbottom 35, parity opposite, type planar }, planar { left 34, ltop 32, lbottom 36, right 37, rtop 91, rbottom 40, parity opposite, type planar }, planar { left 35, ltop 33, lbottom 39, right 38, rtop 92, rbottom 41, parity opposite, type planar }, planar { left 40, ltop 37, lbottom 96, right 41, rtop 97, rbottom 38, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97 }, conformers { { x { { 3866, 10, -3 }, { 3, 10, 0 }, { 3, 10, 0 }, { 125263, 10, -4 }, { 3866, 10, -3 }, { 3866, 10, -3 }, { 125263, 10, -4 }, { 4732, 10, -3 }, { 4732, 10, -3 }, { 116603, 10, -4 }, { 116603, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 107942, 10, -4 }, { 107942, 10, -4 }, { 135263, 10, -4 }, { 130263, 10, -4 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 116603, 10, -4 }, { 99282, 10, -4 }, { 4732, 10, -3 }, { 107942, 10, -4 }, { 4732, 10, -3 }, { 107942, 10, -4 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 116603, 10, -4 }, { 99282, 10, -4 }, { 55981, 10, -4 }, { 99282, 10, -4 }, { 64641, 10, -4 }, { 90622, 10, -4 }, { 64641, 10, -4 }, { 90622, 10, -4 }, { 55981, 10, -4 }, { 73301, 10, -4 }, { 81962, 10, -4 }, { 99282, 10, -4 }, { 73301, 10, -4 }, { 81962, 10, -4 }, { 23894, 10, -4 }, { 2788, 10, -3 }, { 4403, 10, -3 }, { 131369, 10, -4 }, { 127383, 10, -4 }, { 49441, 10, -4 }, { 53426, 10, -4 }, { 120588, 10, -4 }, { 112617, 10, -4 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 30369, 10, -4 }, { 219, 10, -2 }, { 19631, 10, -4 }, { 105822, 10, -4 }, { 101836, 10, -4 }, { 135263, 10, -4 }, { 141463, 10, -4 }, { 135263, 10, -4 }, { 124893, 10, -4 }, { 133363, 10, -4 }, { 135632, 10, -4 }, { 33291, 10, -4 }, { 59081, 10, -4 }, { 6135, 10, -3 }, { 52881, 10, -4 }, { 121972, 10, -4 }, { 96182, 10, -4 }, { 93913, 10, -4 }, { 102382, 10, -4 }, { 4403, 10, -3 }, { 5269, 10, -3 }, { 102573, 10, -4 }, { 4176, 10, -3 }, { 33291, 10, -4 }, { 3556, 10, -3 }, { 6135, 10, -3 }, { 113503, 10, -4 }, { 121972, 10, -4 }, { 119703, 10, -4 }, { 93913, 10, -4 }, { 50611, 10, -4 }, { 104651, 10, -4 }, { 7001, 10, -3 }, { 85252, 10, -4 }, { 59081, 10, -4 }, { 50611, 10, -4 }, { 52881, 10, -4 }, { 78671, 10, -4 }, { 76592, 10, -4 }, { 96182, 10, -4 }, { 104651, 10, -4 }, { 102382, 10, -4 }, { 67932, 10, -4 }, { 87331, 10, -4 } }, y { { -9595, 10, -3 }, { -7095, 10, -3 }, { -8095, 10, -3 }, { 8405, 10, -3 }, { -8595, 10, -3 }, { -6595, 10, -3 }, { 9405, 10, -3 }, { -8095, 10, -3 }, { -7095, 10, -3 }, { 9905, 10, -3 }, { 7905, 10, -3 }, { -7095, 10, -3 }, { -6229, 10, -3 }, { 9405, 10, -3 }, { 8405, 10, -3 }, { 8405, 10, -3 }, { 7539, 10, -3 }, { -5595, 10, -3 }, { -6595, 10, -3 }, { 6905, 10, -3 }, { 7905, 10, -3 }, { -5095, 10, -3 }, { 6405, 10, -3 }, { -4095, 10, -3 }, { 5405, 10, -3 }, { -3595, 10, -3 }, { -3595, 10, -3 }, { 4905, 10, -3 }, { 4905, 10, -3 }, { -2595, 10, -3 }, { 3905, 10, -3 }, { -2095, 10, -3 }, { 3405, 10, -3 }, { -1095, 10, -3 }, { 2405, 10, -3 }, { -595, 10, -3 }, { -595, 10, -3 }, { 1905, 10, -3 }, { 1905, 10, -3 }, { 405, 10, -3 }, { 905, 10, -3 }, { -79873, 10, -4 }, { -86776, 10, -4 }, { -8905, 10, -3 }, { 92973, 10, -4 }, { 99876, 10, -4 }, { -86776, 10, -4 }, { -79873, 10, -4 }, { 103799, 10, -4 }, { 103799, 10, -4 }, { -6475, 10, -3 }, { -7095, 10, -3 }, { -7715, 10, -3 }, { -5919, 10, -3 }, { -5692, 10, -3 }, { -6539, 10, -3 }, { 99876, 10, -4 }, { 92973, 10, -4 }, { 7785, 10, -3 }, { 8405, 10, -3 }, { 9025, 10, -3 }, { 7229, 10, -3 }, { 7002, 10, -3 }, { 7849, 10, -3 }, { -5285, 10, -3 }, { -71319, 10, -4 }, { -6285, 10, -3 }, { -60581, 10, -4 }, { 6595, 10, -3 }, { 84419, 10, -4 }, { 7595, 10, -3 }, { 73681, 10, -4 }, { -9905, 10, -3 }, { -5405, 10, -3 }, { 6715, 10, -3 }, { -30581, 10, -4 }, { -3285, 10, -3 }, { -41319, 10, -4 }, { -3905, 10, -3 }, { 43681, 10, -4 }, { 4595, 10, -3 }, { 54419, 10, -4 }, { 5215, 10, -3 }, { -2285, 10, -3 }, { 3595, 10, -3 }, { -2405, 10, -3 }, { 3715, 10, -3 }, { -581, 10, -4 }, { -285, 10, -3 }, { -11319, 10, -4 }, { -905, 10, -3 }, { 2215, 10, -3 }, { 13681, 10, -4 }, { 1595, 10, -3 }, { 24419, 10, -4 }, { 715, 10, -3 }, { 595, 10, -3 } }, style { annotation { wedge-up }, aid1 { 5 }, aid2 { 1 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 125, 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 "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 10 }, { 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 "2021.10.14" }, value binary '00000371F07C20000000000000000000000000000000000000002040 00000000000000000000001A00000800000E14A080020200000002008002204200000000002000 0008080000000808100200010000400004C0000880038080C00F00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3 ,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11, 13,15,17-nonaenyl]cyclohex-3-en-1-ol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3 ,7,12,16-tetramethyl-18-(2,6,6-trimethyl-1-cyclohexenyl)octadeca-1,3,5,7,9,11, 13,15,17-nonaenyl]-1-cyclohex-3-enol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(1R)-3,5,5-trimethyl-4-[(1E,3E,5E< /I>,7E,9E,11E,13E,15E,17E)-3,7,12,16 -tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17 -nonaenyl]cyclohex-3-en-1-ol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3 ,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11, 13,15,17-nonaenyl]cyclohex-3-en-1-ol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3 ,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11, 13,15,17-nonaenyl]cyclohex-3-en-1-ol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3 ,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11, 13,15,17-nonaenyl]cyclohex-3-en-1-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-2 7-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)1 0/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+, 26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DMASLKHVQRHNES-FKKUPVFPSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 123, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "552.433116406" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C40H56O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "552.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C( CC(CC2(C)C)O)C)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\ C)/C=C/C2=C(C[C@H](CC2(C)C)O)C)/C)/C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 202, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "552.433116406" } }, count { heavy-atom 41, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 9, bond-chiral-def 9, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }