PC-Compound ::= { id { id cid 448438 }, 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, 98, 99, 100 }, element { o, o, o, 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, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 42, 42, 43, 43, 44 }, aid2 { 5, 7, 6, 8, 15, 75, 16, 76, 7, 9, 19, 8, 10, 20, 11, 17, 12, 18, 13, 21, 22, 14, 23, 24, 15, 45, 46, 16, 47, 48, 15, 49, 50, 16, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 25, 61, 26, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 27, 77, 28, 78, 29, 31, 30, 32, 79, 80, 81, 82, 83, 84, 33, 85, 34, 86, 35, 87, 36, 88, 37, 89, 38, 90, 39, 41, 40, 42, 91, 92, 93, 94, 95, 96, 43, 97, 44, 98, 44, 99, 100 }, 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, double, single, double, single, single, single, single, single, single, single, single, single, 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, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 1, top 9, bottom 7, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 2, top 10, bottom 8, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 1, top 5, bottom 11, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 2, top 6, bottom 12, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 13, bottom 11, below 53, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 4, top 14, bottom 12, below 54, parity counterclockwise, type tetrahedral }, planar { left 19, ltop 5, lbottom 61, right 25, rtop 77, rbottom 27, parity opposite, type planar }, planar { left 20, ltop 6, lbottom 62, right 26, rtop 78, rbottom 28, parity opposite, type planar }, planar { left 27, ltop 25, lbottom 29, right 31, rtop 85, rbottom 33, parity opposite, type planar }, planar { left 28, ltop 26, lbottom 30, right 32, rtop 86, rbottom 34, parity opposite, type planar }, planar { left 33, ltop 31, lbottom 87, right 35, rtop 89, rbottom 37, parity opposite, type planar }, planar { left 34, ltop 32, lbottom 88, right 36, rtop 90, rbottom 38, parity opposite, type planar }, planar { left 37, ltop 35, lbottom 39, right 41, rtop 97, rbottom 43, parity opposite, type planar }, planar { left 38, ltop 36, lbottom 40, right 42, rtop 98, rbottom 44, parity opposite, type planar }, planar { left 43, ltop 41, lbottom 99, right 44, rtop 100, rbottom 42, 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, 98, 99, 100 }, conformers { { x { { 54646, 10, -4 }, { 180976, 10, -4 }, { 2, 10, 0 }, { 215981, 10, -4 }, { 45981, 10, -4 }, { 185981, 10, -4 }, { 45981, 10, -4 }, { 190981, 10, -4 }, { 3732, 10, -3 }, { 190981, 10, -4 }, { 3732, 10, -3 }, { 200981, 10, -4 }, { 2866, 10, -3 }, { 200981, 10, -4 }, { 2866, 10, -3 }, { 205981, 10, -4 }, { 45981, 10, -4 }, { 195981, 10, -4 }, { 50981, 10, -4 }, { 180981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 195982, 10, -4 }, { 189244, 10, -4 }, { 60981, 10, -4 }, { 170981, 10, -4 }, { 65981, 10, -4 }, { 165981, 10, -4 }, { 60981, 10, -4 }, { 170981, 10, -4 }, { 75981, 10, -4 }, { 155981, 10, -4 }, { 80981, 10, -4 }, { 150981, 10, -4 }, { 90981, 10, -4 }, { 140981, 10, -4 }, { 95981, 10, -4 }, { 135981, 10, -4 }, { 90981, 10, -4 }, { 140981, 10, -4 }, { 105981, 10, -4 }, { 125981, 10, -4 }, { 110981, 10, -4 }, { 120981, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 206807, 10, -4 }, { 199904, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 199904, 10, -4 }, { 206807, 10, -4 }, { 2866, 10, -3 }, { 209081, 10, -4 }, { 39781, 10, -4 }, { 45981, 10, -4 }, { 52181, 10, -4 }, { 20135, 10, -3 }, { 199081, 10, -4 }, { 190611, 10, -4 }, { 47881, 10, -4 }, { 182057, 10, -4 }, { 3176, 10, -3 }, { 23291, 10, -4 }, { 2556, 10, -3 }, { 4352, 10, -3 }, { 3732, 10, -3 }, { 3112, 10, -3 }, { 190613, 10, -4 }, { 199082, 10, -4 }, { 201351, 10, -4 }, { 183138, 10, -4 }, { 188168, 10, -4 }, { 19535, 10, -3 }, { 2, 10, 0 }, { 219081, 10, -4 }, { 64081, 10, -4 }, { 167881, 10, -4 }, { 6635, 10, -3 }, { 57881, 10, -4 }, { 55611, 10, -4 }, { 165611, 10, -4 }, { 174081, 10, -4 }, { 17635, 10, -3 }, { 79081, 10, -4 }, { 152881, 10, -4 }, { 77881, 10, -4 }, { 154081, 10, -4 }, { 94081, 10, -4 }, { 137881, 10, -4 }, { 9635, 10, -3 }, { 87881, 10, -4 }, { 85611, 10, -4 }, { 135611, 10, -4 }, { 144081, 10, -4 }, { 14635, 10, -3 }, { 109081, 10, -4 }, { 122881, 10, -4 }, { 107881, 10, -4 }, { 124081, 10, -4 } }, y { { -46362, 10, -4 }, { 53904, 10, -4 }, { -56362, 10, -4 }, { 45241, 10, -4 }, { -41362, 10, -4 }, { 45241, 10, -4 }, { -51362, 10, -4 }, { 53901, 10, -4 }, { -36362, 10, -4 }, { 36581, 10, -4 }, { -56362, 10, -4 }, { 53901, 10, -4 }, { -41362, 10, -4 }, { 36581, 10, -4 }, { -51362, 10, -4 }, { 45241, 10, -4 }, { -61362, 10, -4 }, { 62562, 10, -4 }, { -32701, 10, -4 }, { 36581, 10, -4 }, { -31362, 10, -4 }, { -26362, 10, -4 }, { 27921, 10, -4 }, { 26733, 10, -4 }, { -32701, 10, -4 }, { 36581, 10, -4 }, { -24041, 10, -4 }, { 2792, 10, -3 }, { -15381, 10, -4 }, { 1926, 10, -3 }, { -24041, 10, -4 }, { 2792, 10, -3 }, { -15381, 10, -4 }, { 1926, 10, -3 }, { -15381, 10, -4 }, { 1926, 10, -3 }, { -6721, 10, -4 }, { 106, 10, -2 }, { 194, 10, -3 }, { 194, 10, -3 }, { -6721, 10, -4 }, { 106, 10, -2 }, { 194, 10, -3 }, { 194, 10, -3 }, { -61111, 10, -4 }, { -61111, 10, -4 }, { 56022, 10, -4 }, { 60007, 10, -4 }, { -35535, 10, -4 }, { -42438, 10, -4 }, { 30475, 10, -4 }, { 3446, 10, -3 }, { -57562, 10, -4 }, { 5061, 10, -3 }, { -61362, 10, -4 }, { -67562, 10, -4 }, { -61362, 10, -4 }, { 59462, 10, -4 }, { 67931, 10, -4 }, { 65662, 10, -4 }, { -27332, 10, -4 }, { 30475, 10, -4 }, { -25992, 10, -4 }, { -28262, 10, -4 }, { -36731, 10, -4 }, { -26362, 10, -4 }, { -20162, 10, -4 }, { -26362, 10, -4 }, { 2482, 10, -3 }, { 22552, 10, -4 }, { 31022, 10, -4 }, { 27809, 10, -4 }, { 20627, 10, -4 }, { 25656, 10, -4 }, { -62562, 10, -4 }, { 5061, 10, -3 }, { -38071, 10, -4 }, { 4195, 10, -3 }, { -12281, 10, -4 }, { -10011, 10, -4 }, { -18481, 10, -4 }, { 1616, 10, -3 }, { 13891, 10, -4 }, { 2236, 10, -3 }, { -2941, 10, -3 }, { 3329, 10, -3 }, { -10011, 10, -4 }, { 13891, 10, -4 }, { -2075, 10, -3 }, { 2463, 10, -3 }, { 504, 10, -3 }, { 7309, 10, -4 }, { -116, 10, -3 }, { -116, 10, -3 }, { -343, 10, -3 }, { 504, 10, -3 }, { -1209, 10, -3 }, { 15969, 10, -4 }, { 7309, 10, -4 }, { -343, 10, -3 } }, style { annotation { wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up }, aid1 { 5, 6, 7, 8, 15, 16 }, aid2 { 19, 20, 17, 18, 3, 4 } } } } } }, 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 "2011.09.13" }, value fval { 127, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 10 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371F07C3800000000000000000000001224000000000000306000 000489000000000000001A00000800000E54A08002020000000600800220420000000000200000 08080000000808140200210002500005C00008A003C0E0F40F8000000000000000420006100030 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,3S,6S )-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-3,7,12,16-tetramet hyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1. 0]heptan-3-ol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,3S,6S )-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-3,7,12,16-tetramet hyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0 ]heptan-3-ol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,3S,6S )-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-3,7,12,16-tetramet hyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0 ]heptan-3-ol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(1R,3S,6S)-1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17 E)-3,7,12,16-tetramethyl-18-[(1R,3S,6S)-1,5,5-trimethyl-3-oxidanyl-7-oxabicycl o[4.1.0]heptan-6-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1. 0]heptan-3-ol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,3S,6S )-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-3,7,12,16-tetramet hyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1. 0]heptan-3-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33( 41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28 -38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21 +,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "SZCBXWMUOPQSOX-WVJDLNGLSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 98, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 60041786, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C40H56O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 60087024, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(=CC=CC=C(C)C=CC=C(C)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C =CC34C(CC(CC3(O4)C)O)(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@]12O[C@@]1(C[C@H](CC2(C)C)O )C)/C)/C)/C=C/C=C(/C=C/[C@@]34O[C@@]3(C[C@H](CC4(C)C)O)C)\C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 655, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 60041786, 10, -5 } } }, count { heavy-atom 44, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 9, bond-chiral-def 9, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }