PC-Compounds ::= { { id { id cid 5282079 }, 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 }, element { o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 25, 26, 27, 27, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 34, 35, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 42, 42, 43, 43, 43, 44, 44, 45, 45, 46, 46, 46, 47, 47, 48, 48, 49, 49, 50, 50, 51, 51, 51, 52, 52, 52, 53 }, aid2 { 12, 28, 13, 34, 27, 92, 28, 33, 97, 34, 39, 112, 41, 113, 42, 114, 13, 14, 22, 55, 12, 16, 21, 54, 17, 56, 15, 57, 18, 58, 59, 19, 60, 61, 23, 62, 63, 20, 64, 65, 20, 29, 24, 66, 67, 68, 69, 70, 71, 72, 73, 74, 26, 31, 28, 75, 76, 26, 27, 32, 77, 78, 30, 79, 80, 81, 82, 33, 83, 84, 85, 86, 87, 88, 89, 90, 35, 91, 36, 93, 94, 95, 37, 96, 38, 98, 43, 44, 40, 41, 99, 42, 100, 101, 45, 102, 46, 103, 104, 105, 106, 47, 107, 48, 108, 109, 110, 111, 49, 51, 50, 52, 53, 115, 53, 116, 120, 121, 122, 117, 118, 119, 123 }, order { single, single, single, single, single, single, double, 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, 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, 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, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 13, top 22, bottom 14, below 55, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 12, top 21, bottom 16, below 54, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 17, below 56, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 15, bottom 10, below 57, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 26, top 32, bottom 27, below 77, parity counterclockwise, type tetrahedral }, tetrahedral { center 27, above 3, top 25, bottom 30, below 79, parity clockwise, type tetrahedral }, tetrahedral { center 33, above 5, top 30, bottom 35, below 91, parity clockwise, type tetrahedral }, tetrahedral { center 39, above 7, top 40, bottom 41, below 99, parity clockwise, type tetrahedral }, tetrahedral { center 41, above 8, top 45, bottom 39, below 102, parity counterclockwise, type tetrahedral }, tetrahedral { center 42, above 9, top 46, bottom 40, below 103, parity counterclockwise, type tetrahedral }, planar { left 18, ltop 14, lbottom 29, right 20, rtop 68, rbottom 17, parity opposite, type planar }, planar { left 23, ltop 16, lbottom 31, right 26, rtop 78, rbottom 25, parity opposite, type planar }, planar { left 36, ltop 34, lbottom 96, right 37, rtop 98, rbottom 38, parity opposite, type planar }, planar { left 38, ltop 37, lbottom 43, right 44, rtop 107, rbottom 47, parity opposite, type planar }, planar { left 45, ltop 41, lbottom 108, right 48, rtop 52, rbottom 50, parity opposite, type planar }, planar { left 47, ltop 44, lbottom 51, right 49, rtop 115, rbottom 53, parity opposite, type planar }, planar { left 50, ltop 48, lbottom 116, right 53, rtop 123, rbottom 49, 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 }, conformers { { x { { 198574, 10, -4 }, { 163933, 10, -4 }, { 259196, 10, -4 }, { 207235, 10, -4 }, { 285177, 10, -4 }, { 155273, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 25369, 10, -4 }, { 172594, 10, -4 }, { 215895, 10, -4 }, { 207235, 10, -4 }, { 172594, 10, -4 }, { 181254, 10, -4 }, { 181254, 10, -4 }, { 224555, 10, -4 }, { 207235, 10, -4 }, { 189914, 10, -4 }, { 181254, 10, -4 }, { 198574, 10, -4 }, { 215895, 10, -4 }, { 163933, 10, -4 }, { 233215, 10, -4 }, { 189914, 10, -4 }, { 250536, 10, -4 }, { 241876, 10, -4 }, { 259196, 10, -4 }, { 198574, 10, -4 }, { 189914, 10, -4 }, { 267856, 10, -4 }, { 233215, 10, -4 }, { 250536, 10, -4 }, { 276517, 10, -4 }, { 155273, 10, -4 }, { 276517, 10, -4 }, { 146613, 10, -4 }, { 137953, 10, -4 }, { 129292, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 3403, 10, -3 }, { 129292, 10, -4 }, { 120632, 10, -4 }, { 68671, 10, -4 }, { 3403, 10, -3 }, { 111972, 10, -4 }, { 77331, 10, -4 }, { 103312, 10, -4 }, { 85991, 10, -4 }, { 111972, 10, -4 }, { 77331, 10, -4 }, { 94651, 10, -4 }, { 221264, 10, -4 }, { 177963, 10, -4 }, { 207235, 10, -4 }, { 167224, 10, -4 }, { 177269, 10, -4 }, { 185239, 10, -4 }, { 183374, 10, -4 }, { 18736, 10, -3 }, { 22057, 10, -3 }, { 22854, 10, -3 }, { 209355, 10, -4 }, { 21334, 10, -3 }, { 179133, 10, -4 }, { 175148, 10, -4 }, { 198574, 10, -4 }, { 222095, 10, -4 }, { 215895, 10, -4 }, { 209695, 10, -4 }, { 160833, 10, -4 }, { 158564, 10, -4 }, { 167033, 10, -4 }, { 193899, 10, -4 }, { 185929, 10, -4 }, { 255905, 10, -4 }, { 241876, 10, -4 }, { 264566, 10, -4 }, { 196114, 10, -4 }, { 189914, 10, -4 }, { 183714, 10, -4 }, { 271842, 10, -4 }, { 263871, 10, -4 }, { 239415, 10, -4 }, { 233215, 10, -4 }, { 227015, 10, -4 }, { 256736, 10, -4 }, { 250536, 10, -4 }, { 244336, 10, -4 }, { 276517, 10, -4 }, { 264566, 10, -4 }, { 270317, 10, -4 }, { 276517, 10, -4 }, { 282717, 10, -4 }, { 146613, 10, -4 }, { 290546, 10, -4 }, { 137953, 10, -4 }, { 5672, 10, -3 }, { 46675, 10, -4 }, { 38705, 10, -4 }, { 6538, 10, -3 }, { 3403, 10, -3 }, { 135492, 10, -4 }, { 129292, 10, -4 }, { 123092, 10, -4 }, { 120632, 10, -4 }, { 68671, 10, -4 }, { 2783, 10, -3 }, { 3403, 10, -3 }, { 4023, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 103312, 10, -4 }, { 85991, 10, -4 }, { 83531, 10, -4 }, { 77331, 10, -4 }, { 71131, 10, -4 }, { 118172, 10, -4 }, { 111972, 10, -4 }, { 105772, 10, -4 }, { 94651, 10, -4 } }, y { { 56, 10, -2 }, { 56, 10, -2 }, { -94, 10, -2 }, { 206, 10, -2 }, { 56, 10, -2 }, { -94, 10, -2 }, { -94, 10, -2 }, { 156, 10, -2 }, { 56, 10, -2 }, { -94, 10, -2 }, { 56, 10, -2 }, { 6, 10, -2 }, { 6, 10, -2 }, { -144, 10, -2 }, { 56, 10, -2 }, { 6, 10, -2 }, { -94, 10, -2 }, { -94, 10, -2 }, { 156, 10, -2 }, { -144, 10, -2 }, { 156, 10, -2 }, { -144, 10, -2 }, { 56, 10, -2 }, { 206, 10, -2 }, { 56, 10, -2 }, { 6, 10, -2 }, { 6, 10, -2 }, { 156, 10, -2 }, { 6, 10, -2 }, { 56, 10, -2 }, { 156, 10, -2 }, { 156, 10, -2 }, { 6, 10, -2 }, { 6, 10, -2 }, { -94, 10, -2 }, { 56, 10, -2 }, { 6, 10, -2 }, { 56, 10, -2 }, { 6, 10, -2 }, { 56, 10, -2 }, { 56, 10, -2 }, { 6, 10, -2 }, { 156, 10, -2 }, { 6, 10, -2 }, { 6, 10, -2 }, { -94, 10, -2 }, { 56, 10, -2 }, { 56, 10, -2 }, { 6, 10, -2 }, { 6, 10, -2 }, { 156, 10, -2 }, { 156, 10, -2 }, { 56, 10, -2 }, { 87, 10, -2 }, { -63, 10, -2 }, { 91, 10, -2 }, { -25, 10, -2 }, { -1915, 10, -3 }, { -1915, 10, -3 }, { -226, 10, -4 }, { 6677, 10, -4 }, { -4149, 10, -4 }, { -4149, 10, -4 }, { -15226, 10, -4 }, { -8323, 10, -4 }, { 21426, 10, -4 }, { 14523, 10, -4 }, { -206, 10, -2 }, { 156, 10, -2 }, { 218, 10, -2 }, { 156, 10, -2 }, { -9031, 10, -4 }, { -175, 10, -2 }, { -19769, 10, -4 }, { 25349, 10, -4 }, { 25349, 10, -4 }, { 87, 10, -2 }, { -56, 10, -2 }, { -25, 10, -2 }, { 6, 10, -2 }, { 68, 10, -2 }, { 6, 10, -2 }, { 1035, 10, -3 }, { 1035, 10, -3 }, { 156, 10, -2 }, { 218, 10, -2 }, { 156, 10, -2 }, { 156, 10, -2 }, { 218, 10, -2 }, { 156, 10, -2 }, { 68, 10, -2 }, { -125, 10, -2 }, { -94, 10, -2 }, { -156, 10, -2 }, { -94, 10, -2 }, { 118, 10, -2 }, { 25, 10, -2 }, { -56, 10, -2 }, { -25, 10, -2 }, { 1035, 10, -3 }, { 1035, 10, -3 }, { 87, 10, -2 }, { 68, 10, -2 }, { 156, 10, -2 }, { 218, 10, -2 }, { 156, 10, -2 }, { -56, 10, -2 }, { -56, 10, -2 }, { -94, 10, -2 }, { -156, 10, -2 }, { -94, 10, -2 }, { -125, 10, -2 }, { 187, 10, -2 }, { 25, 10, -2 }, { -56, 10, -2 }, { -56, 10, -2 }, { 156, 10, -2 }, { 218, 10, -2 }, { 156, 10, -2 }, { 156, 10, -2 }, { 218, 10, -2 }, { 156, 10, -2 }, { 118, 10, -2 } }, style { annotation { wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down }, aid1 { 10, 11, 12, 13, 25, 27, 33, 39, 41, 42 }, aid2 { 22, 21, 56, 2, 32, 3, 5, 7, 8, 9 } } } } } }, 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 { 135, 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 9 }, { 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 5 }, { 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 18 }, { 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 '00000371F07C3C000000000000000000000000000000000000000000 00000000000000000000001A00000800000D14A08002020800000600880220D208000000002000 0008080100004809141200210002500005C00009B183C8ECECCE00000000000000000000000000 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 "[(6S,7S,9E,12R)-12-[(E,1S,5R,6R,8R)-6,8-dihydroxy-1,3,5-tr imethyl-non-3-enyl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-trihydroxy-4,6,10-trimethyl-hexadeca-2 ,4,6,8,10-pentaenoate" }, { 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 "(2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-trihydroxy-4,6,10-t rimethylhexadeca-2,4,6,8,10-pentaenoic acid [(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]- 7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] ester" }, { 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 "[(6S,7S,9E,12R)-12-[(E, 2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2- yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13S,15< I>S)-12,13,15-trihydroxy-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate" }, { 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 "[(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-dihydroxy-4,6-dime thyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-trihydroxy-4,6,10-trimethylhexadeca-2, 4,6,8,10-pentaenoate" }, { 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 "[(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-4,6-dimethyl-7,9-bis(o xidanyl)dec-4-en-2-yl]-7,9-dimethyl-2-oxidanylidene-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13S,15S)-4,6,10-trimethyl-12,13,15-tris(oxidanyl)hexadec a-2,4,6,8,10-pentaenoate" }, { 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 "(2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-trihydroxy-4,6,10-t rimethyl-hexadeca-2,4,6,8,10-pentaenoic acid [(6S,7S,9E,12R)-12-[(E,1S,5R,6R,8R)-6,8-dihydroxy-1,3,5-trimethyl-non-3-enyl] -2-keto-7,9-dimethyl-1-oxacyclododec-9-en-6-yl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C44H70O9/c1-28(13-11-14-29(2)25-39(48)40(49)27-37 (10)46)21-30(3)18-20-44(51)52-41-15-12-16-43(50)53-42(19-17-31(4)22-34(41)7)35 (8)24-32(5)23-33(6)38(47)26-36(9)45/h11,13-14,17-18,20-21,23,25,33-42,45-49H,1 2,15-16,19,22,24,26-27H2,1-10H3/b14-11+,20-18+,28-13+,29-25+,30-21+,31-17+,32- 23+/t33-,34+,35+,36-,37+,38-,39+,40+,41+,42-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WKTLNJXZVDLRTJ-QRRXZRELSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 87, 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 "742.50198381" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C44H70O9" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "743.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1CC(=CCC(OC(=O)CCCC1OC(=O)C=CC(=CC(=CC=CC(=CC(C(CC(C)O)O )O)C)C)C)C(C)CC(=CC(C)C(CC(C)O)O)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 "C[C@H]1C/C(=C/C[C@@H](OC(=O)CCC[C@@H]1OC(=O)/C=C/C(=C/C(=C /C=C/C(=C/[C@@H]([C@H](C[C@H](C)O)O)O)/C)/C)/C)[C@@H](C)C/C(=C/[C@@H](C)[C@@H] (C[C@@H](C)O)O)/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 { 154, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "742.50198381" } }, count { heavy-atom 53, atom-chiral 10, atom-chiral-def 10, atom-chiral-undef 0, bond-chiral 7, bond-chiral-def 7, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }