PC-Compound ::= { id { id cid 6850743 }, 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, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140 }, element { o, 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, 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, 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, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46, 47, 47, 48, 49, 50, 50, 51, 52, 53, 53, 54, 54, 54, 55, 55, 56, 56, 56 }, aid2 { 9, 74, 38, 127, 49, 54, 51, 56, 48, 7, 9, 10, 13, 8, 14, 15, 11, 12, 57, 11, 58, 12, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 17, 19, 20, 75, 18, 76, 77, 21, 78, 79, 80, 81, 82, 23, 83, 22, 84, 24, 25, 85, 86, 90, 91, 92, 87, 88, 89, 27, 28, 93, 94, 29, 95, 96, 33, 34, 32, 97, 31, 35, 98, 99, 36, 100, 101, 39, 40, 102, 103, 104, 38, 105, 41, 42, 37, 106, 43, 44, 107, 108, 112, 113, 114, 109, 110, 111, 115, 116, 117, 48, 118, 119, 120, 121, 122, 123, 124, 46, 47, 50, 53, 125, 126, 49, 128, 129, 51, 52, 130, 52, 131, 55, 132, 133, 134, 135, 136, 137, 138, 139, 140 }, order { 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, 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, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 9, bottom 10, below 13, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 12, bottom 11, below 57, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 6, bottom 11, below 58, parity any, type tetrahedral }, tetrahedral { center 16, above 17, top 19, bottom 20, below 75, parity any, type tetrahedral }, planar { left 28, ltop 26, lbottom 33, right 34, rtop 38, rbottom 105, parity same, type planar }, planar { left 35, ltop 30, lbottom 41, right 42, rtop 48, rbottom 118, parity same, 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, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140 }, conformers { { x { { 101154, 10, -4 }, { 15357, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 2685, 10, -4 }, { 121063, 10, -4 }, { 116285, 10, -4 }, { 123651, 10, -4 }, { 103742, 10, -4 }, { 139382, 10, -4 }, { 98742, 10, -4 }, { 14197, 10, -3 }, { 118475, 10, -4 }, { 11733, 10, -3 }, { 107149, 10, -4 }, { 107584, 10, -4 }, { 116244, 10, -4 }, { 124904, 10, -4 }, { 107584, 10, -4 }, { 98924, 10, -4 }, { 133565, 10, -4 }, { 142225, 10, -4 }, { 90263, 10, -4 }, { 150885, 10, -4 }, { 142225, 10, -4 }, { 127589, 10, -4 }, { 118929, 10, -4 }, { 136249, 10, -4 }, { 110268, 10, -4 }, { 28665, 10, -4 }, { 37326, 10, -4 }, { 101608, 10, -4 }, { 136249, 10, -4 }, { 14491, 10, -3 }, { 28665, 10, -4 }, { 37326, 10, -4 }, { 45986, 10, -4 }, { 14491, 10, -3 }, { 92948, 10, -4 }, { 101608, 10, -4 }, { 37326, 10, -4 }, { 20005, 10, -4 }, { 45986, 10, -4 }, { 54646, 10, -4 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 11345, 10, -4 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 57331, 10, -4 }, { 5369, 10, -4 }, { 125851, 10, -4 }, { 95315, 10, -4 }, { 137262, 10, -4 }, { 145295, 10, -4 }, { 96036, 10, -4 }, { 93265, 10, -4 }, { 147883, 10, -4 }, { 144091, 10, -4 }, { 112486, 10, -4 }, { 11687, 10, -3 }, { 124463, 10, -4 }, { 123496, 10, -4 }, { 117978, 10, -4 }, { 111164, 10, -4 }, { 109671, 10, -4 }, { 101485, 10, -4 }, { 104628, 10, -4 }, { 95165, 10, -4 }, { 100223, 10, -4 }, { 120229, 10, -4 }, { 112259, 10, -4 }, { 120919, 10, -4 }, { 12889, 10, -3 }, { 101384, 10, -4 }, { 107584, 10, -4 }, { 113784, 10, -4 }, { 98924, 10, -4 }, { 133565, 10, -4 }, { 84894, 10, -4 }, { 90263, 10, -4 }, { 136025, 10, -4 }, { 142225, 10, -4 }, { 148425, 10, -4 }, { 153985, 10, -4 }, { 156254, 10, -4 }, { 147785, 10, -4 }, { 131574, 10, -4 }, { 123604, 10, -4 }, { 114943, 10, -4 }, { 122914, 10, -4 }, { 110268, 10, -4 }, { 26545, 10, -4 }, { 2256, 10, -3 }, { 39446, 10, -4 }, { 43431, 10, -4 }, { 130049, 10, -4 }, { 136249, 10, -4 }, { 142449, 10, -4 }, { 150279, 10, -4 }, { 31956, 10, -4 }, { 142789, 10, -4 }, { 138804, 10, -4 }, { 95408, 10, -4 }, { 101608, 10, -4 }, { 107808, 10, -4 }, { 96048, 10, -4 }, { 87579, 10, -4 }, { 89848, 10, -4 }, { 34226, 10, -4 }, { 42695, 10, -4 }, { 40426, 10, -4 }, { 20005, 10, -4 }, { 52186, 10, -4 }, { 45986, 10, -4 }, { 39786, 10, -4 }, { 51546, 10, -4 }, { 60016, 10, -4 }, { 57746, 10, -4 }, { 54776, 10, -4 }, { 50791, 10, -4 }, { 15357, 10, -3 }, { 4538, 10, -3 }, { 11345, 10, -4 }, { 3135, 10, -3 }, { 1732, 10, -3 }, { 43301, 10, -4 }, { 4311, 10, -3 }, { 4538, 10, -3 }, { 3691, 10, -3 }, { 57331, 10, -4 }, { 627, 10, -2 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 } }, y { { 1605, 10, -4 }, { 115254, 10, -4 }, { 66142, 10, -4 }, { 56142, 10, -4 }, { 104906, 10, -4 }, { 21264, 10, -4 }, { 40749, 10, -4 }, { 30923, 10, -4 }, { 11264, 10, -4 }, { 13676, 10, -4 }, { 19924, 10, -4 }, { 23335, 10, -4 }, { 11605, 10, -4 }, { 50695, 10, -4 }, { 44817, 10, -4 }, { 159848, 10, -4 }, { 164848, 10, -4 }, { 159848, 10, -4 }, { 149848, 10, -4 }, { 164848, 10, -4 }, { 164848, 10, -4 }, { 159848, 10, -4 }, { 159848, 10, -4 }, { 164848, 10, -4 }, { 149848, 10, -4 }, { 100254, 10, -4 }, { 95254, 10, -4 }, { 95254, 10, -4 }, { 100254, 10, -4 }, { 119906, 10, -4 }, { 124906, 10, -4 }, { 95254, 10, -4 }, { 85254, 10, -4 }, { 100254, 10, -4 }, { 109906, 10, -4 }, { 134906, 10, -4 }, { 139906, 10, -4 }, { 110254, 10, -4 }, { 100254, 10, -4 }, { 85254, 10, -4 }, { 104906, 10, -4 }, { 104906, 10, -4 }, { 149906, 10, -4 }, { 134906, 10, -4 }, { 41142, 10, -4 }, { 36142, 10, -4 }, { 51142, 10, -4 }, { 109906, 10, -4 }, { 56142, 10, -4 }, { 36142, 10, -4 }, { 51142, 10, -4 }, { 41142, 10, -4 }, { 26143, 10, -4 }, { 71142, 10, -4 }, { 21143, 10, -4 }, { 51142, 10, -4 }, { 39134, 10, -4 }, { 10154, 10, -4 }, { 785, 10, -3 }, { 11811, 10, -4 }, { 25502, 10, -4 }, { 17019, 10, -4 }, { 21471, 10, -4 }, { 29161, 10, -4 }, { 13209, 10, -4 }, { 5616, 10, -4 }, { 1, 10, 0 }, { 50046, 10, -4 }, { 56861, 10, -4 }, { 51343, 10, -4 }, { 50481, 10, -4 }, { 47338, 10, -4 }, { 39153, 10, -4 }, { 0, 10, 0 }, { 155598, 10, -4 }, { 169597, 10, -4 }, { 169597, 10, -4 }, { 155099, 10, -4 }, { 155099, 10, -4 }, { 149848, 10, -4 }, { 143648, 10, -4 }, { 149848, 10, -4 }, { 171048, 10, -4 }, { 171048, 10, -4 }, { 162948, 10, -4 }, { 153648, 10, -4 }, { 149848, 10, -4 }, { 143648, 10, -4 }, { 149848, 10, -4 }, { 159479, 10, -4 }, { 167948, 10, -4 }, { 170217, 10, -4 }, { 105004, 10, -4 }, { 105004, 10, -4 }, { 90505, 10, -4 }, { 90505, 10, -4 }, { 106454, 10, -4 }, { 125732, 10, -4 }, { 118829, 10, -4 }, { 119079, 10, -4 }, { 125982, 10, -4 }, { 85254, 10, -4 }, { 79054, 10, -4 }, { 85254, 10, -4 }, { 97154, 10, -4 }, { 138006, 10, -4 }, { 11608, 10, -3 }, { 109178, 10, -4 }, { 85254, 10, -4 }, { 79054, 10, -4 }, { 85254, 10, -4 }, { 105624, 10, -4 }, { 103354, 10, -4 }, { 94885, 10, -4 }, { 99536, 10, -4 }, { 101806, 10, -4 }, { 110275, 10, -4 }, { 98706, 10, -4 }, { 149906, 10, -4 }, { 156106, 10, -4 }, { 149906, 10, -4 }, { 129536, 10, -4 }, { 131806, 10, -4 }, { 140275, 10, -4 }, { 35066, 10, -4 }, { 41969, 10, -4 }, { 121454, 10, -4 }, { 54242, 10, -4 }, { 116106, 10, -4 }, { 29942, 10, -4 }, { 38042, 10, -4 }, { 23042, 10, -4 }, { 65773, 10, -4 }, { 74242, 10, -4 }, { 76512, 10, -4 }, { 14942, 10, -4 }, { 24242, 10, -4 }, { 56512, 10, -4 }, { 48042, 10, -4 }, { 45773, 10, -4 } }, style { annotation { wedge-up, wedge-down, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 8, 9, 16, 45, 45, 47, 49, 50, 51 }, aid2 { 13, 57, 58, 75, 47, 50, 49, 51, 52, 52 } } } } } }, 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 "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 779, 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 5 }, { 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 2 }, { 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 16 }, { 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 '00000371F07C3800000000000000000000000000000183000000306000 000000000000010000001A00000800000F14A09802320680000600880228528000020800202000 0888000688C80D362284311A80702224C0110AB90780C0F00FA000010000004000C00002000010 800180000C000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-allyl-1,2-dimethoxy-benzene;(2Z)-3,7-dimethylocta-2,6-dien al;3,7-dimethylocta-1,6-diene;(2Z)-3,7-dimethylocta-2,6-dien-1-ol;(1S,4S)-1,7, 7-trimethylnorbornan-2-ol" }, { 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 "1,2-dimethoxy-4-prop-2-enylbenzene;(2Z)-3,7-dimethylocta-2,6 -dienal;3,7-dimethylocta-1,6-diene;(2Z)-3,7-dimethyl-1-octa-2,6-dienol;(1S,4S) -4,7,7-trimethyl-3-bicyclo[2.2.1]heptanol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1,2-dimethoxy-4-prop-2-enylbenzene;(2Z)-3,7-dimethylocta-2,6 -dienal;3,7-dimethylocta-1,6-diene;(2Z)-3,7-dimethylocta-2,6-dien-1-ol;(1S,4S) -4,7,7-trimethylbicyclo[2.2.1]heptan-3-ol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1,2-dimethoxy-4-prop-2-enyl-benzene;(2Z)-3,7-dimethylocta-2, 6-dienal;3,7-dimethylocta-1,6-diene;(2Z)-3,7-dimethylocta-2,6-dien-1-ol;(1S,4S )-4,7,7-trimethylbicyclo[2.2.1]heptan-3-ol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-allyl-1,2-dimethoxy-benzene;(2Z)-3,7-dimethylocta-2,6-dien al;3,7-dimethylocta-1,6-diene;(2Z)-3,7-dimethylocta-2,6-dien-1-ol;(1S,4S)-1,7, 7-trimethylnorbornan-2-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C11H14O2.2C10H18O.C10H16O.C10H18/c1-4-5-9-6-7-10(12 -2)11(8-9)13-3;1-9(2)7-4-5-10(9,3)8(11)6-7;2*1-9(2)5-4-6-10(3)7-8-11;1-5-10(4) 8-6-7-9(2)3/h4,6-8H,1,5H2,2-3H3;7-8,11H,4-6H2,1-3H3;5,7,11H,4,6,8H2,1-3H3;5,7- 8H,4,6H2,1-3H3;5,7,10H,1,6,8H2,2-4H3/b;;2*10-7-;/t;7-,8?,10+;;;/m.0.../s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "PGGUYIATKYHYBE-TXQHLEIUSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 776631876, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C51H84O5" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 77720966, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC(CCC=C(C)C)C=C.CC(=CCCC(=CCO)C)C.CC(=CCCC(=CC=O)C)C.CC1(C2 CCC1(C(C2)O)C)C.COC1=C(C=C(C=C1)CC=C)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC(CCC=C(C)C)C=C.CC(=CCC/C(=C\CO)/C)C.CC(=CCC/C(=C\C=O)/C)C. C[C@]12CC[C@H](C1(C)C)CC2O.COC1=C(C=C(C=C1)CC=C)OC" }, { 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 { 76, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 776631876, 10, -6 } } }, count { heavy-atom 56, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 5, tautomers 1 } }