PC-Compound ::= { id { id cid 6433320 }, 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, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265 }, 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, 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, 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, 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, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 30, 31, 31, 31, 31, 32, 32, 32, 32, 33, 33, 33, 33, 34, 34, 34, 34, 35, 35, 35, 35, 36, 37, 37, 37, 37, 38, 38, 38, 39, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 47, 47, 47, 47, 48, 48, 48, 49, 49, 50, 50, 51, 51, 52, 52, 52, 53, 53, 54, 54, 55, 55, 56, 56, 57, 57, 57, 57, 58, 58, 59, 60, 60, 60, 61, 61, 61, 62, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 71, 71, 71, 72, 73, 73, 74, 74, 74, 75, 76, 76, 76, 77, 77, 77, 77, 78, 78, 78, 79, 79, 80, 80, 80, 81, 81, 81, 82, 83, 83, 83, 84, 84, 84, 85, 85, 85, 86, 86, 86, 87, 87, 87, 88, 88, 88, 89, 89, 89, 90, 90, 90, 91, 91, 91, 92, 92, 93, 93, 94, 94, 94, 95, 95, 95, 96, 96, 96, 97, 97, 97, 98, 98, 99, 99, 100, 100, 100, 101, 101, 101 }, aid2 { 7, 122, 3, 4, 6, 102, 5, 103, 104, 7, 105, 106, 8, 107, 108, 109, 110, 111, 112, 113, 9, 114, 10, 12, 11, 115, 116, 13, 117, 118, 119, 120, 121, 14, 123, 15, 17, 16, 124, 125, 18, 126, 127, 128, 129, 130, 19, 131, 20, 23, 21, 132, 133, 24, 134, 135, 25, 26, 136, 137, 139, 140, 141, 25, 138, 61, 36, 142, 143, 28, 29, 144, 145, 36, 76, 59, 146, 147, 38, 46, 148, 149, 40, 49, 150, 151, 41, 50, 152, 153, 42, 51, 154, 155, 43, 53, 156, 157, 44, 54, 158, 159, 162, 45, 55, 160, 161, 63, 163, 164, 48, 56, 165, 166, 64, 167, 168, 65, 169, 170, 66, 171, 172, 67, 173, 174, 68, 175, 176, 69, 177, 178, 59, 78, 52, 58, 179, 180, 70, 181, 182, 63, 80, 64, 81, 65, 83, 72, 183, 184, 66, 84, 67, 85, 68, 86, 69, 87, 60, 62, 185, 186, 70, 88, 187, 75, 188, 189, 190, 191, 192, 72, 90, 193, 194, 195, 196, 197, 198, 199, 200, 73, 74, 201, 202, 203, 75, 91, 82, 204, 205, 206, 207, 208, 209, 79, 89, 210, 211, 212, 213, 214, 82, 94, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 92, 240, 241, 242, 243, 244, 245, 246, 247, 93, 248, 95, 97, 249, 250, 251, 96, 252, 253, 98, 254, 255, 256, 257, 258, 99, 259, 100, 101, 260, 261, 262, 263, 264, 265 }, order { 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, double, 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, 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, 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, double, single, double, single, double, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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, 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, double, 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 } }, stereo { tetrahedral { center 2, above 3, top 4, bottom 6, below 102, parity any, type tetrahedral }, planar { left 8, ltop 5, lbottom 114, right 9, rtop 12, rbottom 10, parity opposite, type planar }, planar { left 13, ltop 11, lbottom 123, right 14, rtop 17, rbottom 15, parity opposite, type planar }, planar { left 18, ltop 16, lbottom 131, right 19, rtop 23, rbottom 20, parity opposite, type planar }, planar { left 24, ltop 21, lbottom 138, right 25, rtop 61, rbottom 22, parity opposite, type planar }, planar { left 28, ltop 27, lbottom 76, right 36, rtop 26, rbottom 162, parity same, type planar }, planar { left 46, ltop 30, lbottom 78, right 59, rtop 187, rbottom 29, parity opposite, type planar }, planar { left 49, ltop 31, lbottom 80, right 63, rtop 193, rbottom 38, parity opposite, type planar }, planar { left 50, ltop 32, lbottom 81, right 64, rtop 194, rbottom 40, parity opposite, type planar }, planar { left 51, ltop 33, lbottom 83, right 65, rtop 195, rbottom 41, parity opposite, type planar }, planar { left 53, ltop 34, lbottom 84, right 66, rtop 196, rbottom 42, parity opposite, type planar }, planar { left 54, ltop 35, lbottom 85, right 67, rtop 197, rbottom 43, parity opposite, type planar }, planar { left 55, ltop 37, lbottom 86, right 68, rtop 198, rbottom 44, parity opposite, type planar }, planar { left 56, ltop 39, lbottom 87, right 69, rtop 199, rbottom 45, parity opposite, type planar }, planar { left 58, ltop 47, lbottom 88, right 70, rtop 48, rbottom 200, parity same, type planar }, planar { left 62, ltop 57, lbottom 90, right 72, rtop 203, rbottom 52, parity opposite, type planar }, planar { left 73, ltop 71, lbottom 91, right 75, rtop 206, rbottom 60, parity opposite, type planar }, planar { left 79, ltop 77, lbottom 94, right 82, rtop 221, rbottom 74, parity opposite, type planar }, planar { left 92, ltop 89, lbottom 248, right 93, rtop 97, rbottom 95, 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, 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, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265 }, conformers { { x { { 556936, 10, -4 }, { 530955, 10, -4 }, { 522295, 10, -4 }, { 539615, 10, -4 }, { 513634, 10, -4 }, { 530955, 10, -4 }, { 548275, 10, -4 }, { 504974, 10, -4 }, { 496314, 10, -4 }, { 487654, 10, -4 }, { 478993, 10, -4 }, { 496314, 10, -4 }, { 470333, 10, -4 }, { 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{ annotation { wavy }, aid1 { 2 }, aid2 { 102 } } } } } }, 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 { 284, 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 1 }, { 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 1 }, { 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 59 }, { 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 '00000371F07C2000000000000000000000000000000000000000000000 000000000000000000001A00000800000D00A08002020000000200800220420000000000200000 0008000000080010020001000040000480000800038040000E0000000000000000000000000000 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 "(6E,10E,14E,18E,22Z,26E,30E,34E,38E,42E,46E,50E,54E,58Z,62E, 66E,70E,74E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79-icosame thyloctaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78-nonadeca en-1-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 "(6E,10E,14E,18E,22Z,26E,30E,34E,38E,42E,46E,50E,54E,58Z,62E, 66E,70E,74E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79-eicosam ethyl-1-octaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78-nona decaenol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(6E,10E,14E,18E,22Z,26E,30E,34E,38E,42E,46E,50E,54E,58Z,62E, 66E,70E,74E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79-icosame thyloctaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78-nonadeca en-1-ol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(6E,10E,14E,18E,22Z,26E,30E,34E,38E,42E,46E,50E,54E,58Z,62E, 66E,70E,74E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79-icosame thyloctaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78-nonadeca en-1-ol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(6E,10E,14E,18E,22Z,26E,30E,34E,38E,42E,46E,50E,54E,58Z,62E, 66E,70E,74E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79-eicosam ethyloctaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78-nonadec aen-1-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/C100H164O/c1-81(2)41-22-42-82(3)43-23-44-83(4)45-24 -46-84(5)47-25-48-85(6)49-26-50-86(7)51-27-52-87(8)53-28-54-88(9)55-29-56-89(1 0)57-30-58-90(11)59-31-60-91(12)61-32-62-92(13)63-33-64-93(14)65-34-66-94(15)6 7-35-68-95(16)69-36-70-96(17)71-37-72-97(18)73-38-74-98(19)75-39-76-99(20)77-4 0-78-100(21)79-80-101/h41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,7 7,100-101H,22-40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78-80H2 ,1-21H3/b82-43+,83-45+,84-47+,85-49+,86-51-,87-53+,88-55+,89-57+,90-59+,91-61+ ,92-63+,93-65+,94-67+,95-69-,96-71+,97-73+,98-75+,99-77+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "KEVPZUBEAUSPNJ-OYHKHEHLSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 366, 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 { 1382281575, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C100H164O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 138237156, 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(CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C )CCC=C(C)CCC=C(C)C)CCO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/C)\CC /C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/ C=C(\C)/CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CCO" }, { 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 { 202, 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 { 138127822, 10, -5 } } }, count { heavy-atom 101, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 18, bond-chiral-def 18, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }