PC-Compounds ::= { { id { id cid 16149602 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 16, 16, 17, 17, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 25, 26, 27, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 43, 44, 45, 46, 46, 47, 48, 48, 49, 50, 50, 50, 51, 51, 51, 52, 53, 54, 55, 56, 56, 57, 58, 58, 59, 60, 60, 60, 61, 61, 61, 62, 62, 63, 63, 64, 65, 66, 67, 68, 69, 70, 72, 72, 73, 73, 74, 75, 76, 76, 76, 77, 77, 77, 78, 78, 78, 79, 79, 79, 80, 80, 80, 81, 81, 81, 82, 82, 83, 83, 84, 84, 85, 85, 86, 86, 87, 87, 88, 88, 89, 89, 90, 91, 92, 93 }, aid2 { 28, 78, 29, 79, 28, 29, 6, 7, 8, 9, 7, 10, 11, 28, 29, 12, 18, 13, 19, 14, 20, 15, 21, 14, 24, 15, 25, 26, 27, 22, 24, 26, 50, 23, 25, 27, 51, 19, 30, 31, 21, 32, 33, 38, 39, 60, 40, 41, 61, 34, 35, 36, 37, 34, 46, 35, 47, 36, 48, 37, 49, 42, 43, 44, 45, 42, 56, 44, 57, 43, 58, 45, 59, 52, 53, 54, 55, 47, 52, 53, 49, 54, 55, 72, 94, 95, 73, 96, 97, 64, 62, 65, 63, 57, 69, 68, 59, 66, 67, 74, 98, 99, 75, 100, 101, 64, 66, 65, 67, 69, 68, 70, 71, 71, 70, 71, 74, 76, 75, 77, 102, 103, 80, 104, 105, 81, 106, 107, 82, 108, 109, 83, 110, 111, 84, 112, 113, 85, 114, 115, 86, 88, 87, 89, 90, 92, 91, 93, 90, 116, 91, 117, 92, 118, 93, 119, 120, 121, 122, 123 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, double, 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, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, double, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, double, single, double, 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, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single } }, 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 { { 121875, 10, -4 }, { 75, 10, -1 }, { 140625, 10, -4 }, { 75, 10, -1 }, { 75, 10, -1 }, { 105, 10, -1 }, { 125, 10, -1 }, { 46875, 10, -4 }, { 65625, 10, -4 }, { 103125, 10, -4 }, { 84375, 10, -4 }, { 225, 10, -2 }, { 525, 10, -2 }, { 1125, 10, -2 }, { 825, 10, -2 }, { 17308, 10, -4 }, { 51923, 10, -4 }, { 375, 10, -2 }, { 675, 10, -2 }, { 1275, 10, -2 }, { 975, 10, -2 }, { 15, 10, -1 }, { 55, 10, -1 }, { 225, 10, -2 }, { 525, 10, -2 }, { 1125, 10, -2 }, { 825, 10, -2 }, { 135, 10, -1 }, { 1125, 10, -2 }, { 375, 10, -2 }, { 675, 10, -2 }, { 1275, 10, -2 }, { 975, 10, -2 }, { 28846, 10, -4 }, { 63462, 10, -4 }, { 109615, 10, -4 }, { 86538, 10, -4 }, { 40385, 10, -4 }, { 28846, 10, -4 }, { 86538, 10, -4 }, { 98077, 10, -4 }, { 35, 10, -1 }, { 75, 10, -1 }, { 115, 10, -1 }, { 95, 10, -1 }, { 40385, 10, -4 }, { 75, 10, -1 }, { 121154, 10, -4 }, { 98077, 10, -4 }, { 25, 10, -1 }, { 65, 10, -1 }, { 45, 10, -1 }, { 85, 10, -1 }, { 125, 10, -1 }, { 105, 10, -1 }, { 34091, 10, -4 }, { 20455, 10, -4 }, { 75, 10, -1 }, { 88636, 10, -4 }, { 17308, 10, -4 }, { 75, 10, -1 }, { 109615, 10, -4 }, { 121154, 10, -4 }, { 63462, 10, -4 }, { 132692, 10, -4 }, { 102273, 10, -4 }, { 115909, 10, -4 }, { 129545, 10, -4 }, { 61364, 10, -4 }, { 375, 10, -2 }, { 1125, 10, -2 }, { 51923, 10, -4 }, { 5, 10, -1 }, { 6818, 10, -4 }, { 5769, 10, -4 }, { 47727, 10, -4 }, { 5769, 10, -4 }, { 1425, 10, -2 }, { 375, 10, -2 }, { 143182, 10, -4 }, { 75, 10, -2 }, { 1425, 10, -2 }, { 25, 10, -1 }, { 144231, 10, -4 }, { 75, 10, -2 }, { 132692, 10, -4 }, { 45, 10, -1 }, { 144231, 10, -4 }, { 15, 10, -1 }, { 135, 10, -1 }, { 28125, 10, -4 }, { 145, 10, -1 }, { 9375, 10, -4 }, { 8082, 10, -4 }, { 38736, 10, -4 }, { 70093, 10, -4 }, { 79695, 10, -4 }, { 29321, 10, -4 }, { 607, 10, -4 }, { 8075, 10, -3 }, { 8884, 10, -3 }, { -5317, 10, -4 }, { -5477, 10, -4 }, { 31011, 10, -4 }, { 46559, 10, -4 }, { -8261, 10, -4 }, { 22666, 10, -4 }, { 158754, 10, -4 }, { 151593, 10, -4 }, { 34352, 10, -4 }, { 49479, 10, -4 }, { 143011, 10, -4 }, { 160098, 10, -4 }, { 21651, 10, -4 }, { -9414, 10, -4 }, { 116068, 10, -4 }, { 6189, 10, -3 }, { 161124, 10, -4 }, { -791, 10, -4 }, { 118605, 10, -4 }, { 40775, 10, -4 }, { 161929, 10, -4 }, { -727, 10, -3 } }, y { { -78, 10, -1 }, { 0, 10, 0 }, { -8, 10, 0 }, { -415, 10, -2 }, { -58, 10, -1 }, { -6, 10, 0 }, { -38, 10, -1 }, { -78, 10, -1 }, { -8, 10, 0 }, { -815, 10, -2 }, { -835, 10, -2 }, { -1015, 10, -2 }, { -1, 10, 1 }, { -1, 10, 1 }, { -1015, 10, -2 }, { -1415, 10, -2 }, { -1435, 10, -2 }, { -98, 10, -1 }, { -1035, 10, -2 }, { -1035, 10, -2 }, { -98, 10, -1 }, { -1615, 10, -2 }, { -1615, 10, -2 }, { -1215, 10, -2 }, { -12, 10, 0 }, { -12, 10, 0 }, { -1215, 10, -2 }, { -635, 10, -2 }, { -215, 10, -2 }, { -118, 10, -1 }, { -1235, 10, -2 }, { -1235, 10, -2 }, { -118, 10, -1 }, { -138, 10, -1 }, { -1415, 10, -2 }, { -1415, 10, -2 }, { -14, 10, 0 }, { -18, 10, 0 }, { -178, 10, -1 }, { -18, 10, 0 }, { -1835, 10, -2 }, { -16, 10, 0 }, { -16, 10, 0 }, { -16, 10, 0 }, { -1615, 10, -2 }, { -14, 10, 0 }, { -138, 10, -1 }, { -138, 10, -1 }, { -1435, 10, -2 }, { -158, 10, -1 }, { -158, 10, -1 }, { -1635, 10, -2 }, { -1635, 10, -2 }, { -1635, 10, -2 }, { -158, 10, -1 }, { -198, 10, -1 }, { -2015, 10, -2 }, { -2015, 10, -2 }, { -198, 10, -1 }, { -1815, 10, -2 }, { -178, 10, -1 }, { -1815, 10, -2 }, { -178, 10, -1 }, { -1815, 10, -2 }, { -18, 10, 0 }, { -2, 10, 1 }, { -2035, 10, -2 }, { -2015, 10, -2 }, { -2035, 10, -2 }, { -2235, 10, -2 }, { -2215, 10, -2 }, { -1835, 10, -2 }, { -1635, 10, -2 }, { -2035, 10, -2 }, { -1835, 10, -2 }, { -2, 10, 1 }, { -1435, 10, -2 }, { -1015, 10, -2 }, { -235, 10, -2 }, { -198, 10, -1 }, { -1235, 10, -2 }, { -1215, 10, -2 }, { -435, 10, -2 }, { -1835, 10, -2 }, { -1035, 10, -2 }, { -14, 10, 0 }, { -615, 10, -2 }, { -1435, 10, -2 }, { -635, 10, -2 }, { -1615, 10, -2 }, { -815, 10, -2 }, { -158, 10, -1 }, { -835, 10, -2 }, { -158644, 10, -4 }, { -148103, 10, -4 }, { -174146, 10, -4 }, { -149592, 10, -4 }, { -19343, 10, -3 }, { -178719, 10, -4 }, { -193924, 10, -4 }, { -168249, 10, -4 }, { -215305, 10, -4 }, { -196155, 10, -4 }, { -197319, 10, -4 }, { -21689, 10, -3 }, { -134025, 10, -4 }, { -144555, 10, -4 }, { -106235, 10, -4 }, { -87219, 10, -4 }, { -6865, 10, -4 }, { -35464, 10, -4 }, { -214929, 10, -4 }, { -198697, 10, -4 }, { -132794, 10, -4 }, { -122769, 10, -4 }, { -136798, 10, -4 }, { -6034, 10, -3 }, { -142388, 10, -4 }, { -57395, 10, -4 }, { -165723, 10, -4 }, { -92752, 10, -4 }, { -157807, 10, -4 }, { -80405, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 18, 18, 19, 20, 20, 21, 24, 25, 26, 27, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 43, 44, 45, 46, 46, 47, 48, 48, 49, 52, 53, 54, 55, 56, 56, 57, 58, 58, 59, 62, 62, 63, 63, 64, 65, 66, 67, 68, 69, 70, 82, 82, 83, 83, 84, 84, 85, 85, 86, 87, 88, 89 }, aid2 { 12, 18, 13, 19, 14, 20, 15, 21, 14, 24, 15, 25, 26, 27, 19, 30, 31, 21, 32, 33, 34, 35, 36, 37, 34, 46, 35, 47, 36, 48, 37, 49, 42, 43, 44, 45, 42, 56, 44, 57, 43, 58, 45, 59, 52, 53, 54, 55, 47, 52, 53, 49, 54, 55, 64, 62, 65, 63, 57, 69, 68, 59, 66, 67, 64, 66, 65, 67, 69, 68, 70, 71, 71, 70, 71, 86, 88, 87, 89, 90, 92, 91, 93, 90, 91, 92, 93 } } } } } }, 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 { 379, 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 4 }, { 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 0 }, { 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 0 }, { 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 '00000371E07C3800000000000000000000001800000183060C183060 C1830000000000815400001A00000000000E00A098023008C0000400880220D208000200002000 0008880100088808263688311882300025E00108A80788C8F08FC0000200001000008000040000 200001000008000000'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 "9,13-dioxaoctatriacontacyclo[58.8.3.321,23.335,42.347,71.2 4,7.211,49.215,18.256,58.130,63.138,41.150,54.023,53.024,55.025,33.026,57.027, 32.028,59.029,61.031,36.039,64.040,45.043,51.044,48.046,65.062,66.066,70.011,7 7.034,85.037,75.052,81.070,74.072,76.073,79.077,80.078,80.082,85.083,84]hennon aconta-1(68),4,6,15,17,21(87),24(55),25,27(32),28,30,33,35,37,39(64),40,42,44, 46(65),47,49(79),50(78),51,53,56,58(76),59,61,63(75),71,73,81,83,88,90-pentatr iacontaene-10,12-dione" }, { 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 "9,13-dioxaoctatriacontacyclo[58.8.3.321,23.335,42.347,71.2 4,7.211,49.215,18.256,58.130,63.138,41.150,54.023,53.024,55.025,33.026,57.027, 32.028,59.029,61.031,36.039,64.040,45.043,51.044,48.046,65.062,66.066,70.011,7 7.034,85.037,75.052,81.070,74.072,76.073,79.077,80.078,80.082,85.083,84]hennon aconta-1(68),4,6,15,17,21(87),24(55),25,27(32),28,30,33,35,37,39(64),40,42,44, 46(65),47,49(79),50(78),51,53,56,58(76),59,61,63(75),71,73,81,83,88,90-pentatr iacontaene-10,12-dione" }, { 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 "9,13-dioxaoctatriacontacyclo[58.8.3.321,23.335,42.347,71.24,7.211,49.215,18< /SUP>.256,58.130,63.138,41.150,54. 023,53.024,55.025,33.026,57.0 27,32.028,59.029,61.031,36.039,64< /SUP>.040,45.043,51.044,48.046,65. 062,66.066,70.011,77.034,85.0 37,75.052,81.070,74.072,76.073,79< /SUP>.077,80.078,80.082,85.083,84] hennonaconta-1(68),4,6,15,17,21(87),24(55),25,27(32),28,30,33,35,37,39(64),40, 42,44,46(65),47,49(79),50(78),51,53,56,58(76),59,61,63(75),71,73,81,83,88,90-p entatriacontaene-10,12-dione" }, { 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 "9,13-dioxaoctatriacontacyclo[58.8.3.321,23.335,42.347,71.2 4,7.211,49.215,18.256,58.130,63.138,41.150,54.023,53.024,55.025,33.026,57.027, 32.028,59.029,61.031,36.039,64.040,45.043,51.044,48.046,65.062,66.066,70.011,7 7.034,85.037,75.052,81.070,74.072,76.073,79.077,80.078,80.082,85.083,84]hennon aconta-1(68),4,6,15,17,21(87),24(55),25,27(32),28,30,33,35,37,39(64),40,42,44, 46(65),47,49(79),50(78),51,53,56,58(76),59,61,63(75),71,73,81,83,88,90-pentatr iacontaene-10,12-dione" }, { 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 "9,13-dioxaoctatriacontacyclo[58.8.3.321,23.335,42.347,71.2 4,7.211,49.215,18.256,58.130,63.138,41.150,54.023,53.024,55.025,33.026,57.027, 32.028,59.029,61.031,36.039,64.040,45.043,51.044,48.046,65.062,66.066,70.011,7 7.034,85.037,75.052,81.070,74.072,76.073,79.077,80.078,80.082,85.083,84]hennon aconta-1(68),4,6,15,17,21(87),24(55),25,27(32),28,30,33,35,37,39(64),40,42,44, 46(65),47,49(79),50(78),51,53,56,58(76),59,61,63(75),71,73,81,83,88,90-pentatr iacontaene-10,12-dione" }, { 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 "9,13-dioxaoctatriacontacyclo[58.8.3.321,23.335,42.347,71.2 4,7.211,49.215,18.256,58.130,63.138,41.150,54.023,53.024,55.025,33.026,57.027, 32.028,59.029,61.031,36.039,64.040,45.043,51.044,48.046,65.062,66.066,70.011,7 7.034,85.037,75.052,81.070,74.072,76.073,79.077,80.078,80.082,85.083,84]hennon aconta-1(68),4,6,15,17,21(87),24(55),25,27(32),28,30,33,35,37,39(64),40,42,44, 46(65),47,49(79),50(78),51,53,56,58(76),59,61,63(75),71,73,81,83,88,90-pentatr iacontaene-10,12-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C89H30O4/c90-81-89-82(91)93-20-26-11-5-22(6-12-26 )2-8-24-14-16-84-71-51-39-27-28-38-30-32-40(28)52(51)72(84)56-44(32)36-34-42(3 0)54-58-46(34)62-64-48(36)60(56)76-68-67-75(86(76,84)18-24)59-47-35-33-41-29(3 1(39)43(35)55(59)71)37(27)49-50(38)70(54)83-15-13-23(7-1-21-3-9-25(10-4-21)19- 92-81)17-85(83)73-57(53(41)69(49)83)45(33)61-63(47)79(67)87(89)77(61)65(73)66( 74(58)85)78(62)88(87,89)80(64)68/h3-6,9-14H,1-2,7-8,15-20H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PGWUCQOJIFLHNQ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 174, 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 "1162.21440943" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C89H30O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "1163.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CC2=CC=C(COC(=O)C34C(=O)OCC5=CC=C(CCC6=CCC78C9=C%10C%11= C%12C%13=C%14C%15=C%11C%11=C9C9=C%16C%17=C%18C%19=C%20C%21=C%17C(=C97)C7=C%21C 9=C%17C33C44C%21=C(C%13=C%13C%14=C%14C%22=C%15C%11=C%16C%18=C%22C%11=C%19C%15= C%20C9=C3C3=C%15C9(C%14%11CC=C1C9)C%13=C3%21)C1=C4C3=C(C%10=C%121)C8(C6)C7=C3% 17)C=C5)C=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CC2=CC=C(COC(=O)C34C(=O)OCC5=CC=C(CCC6=CCC78C9=C%10C%11= C%12C%13=C%14C%15=C%11C%11=C9C9=C%16C%17=C%18C%19=C%20C%21=C%17C(=C97)C7=C%21C 9=C%17C33C44C%21=C(C%13=C%13C%14=C%14C%22=C%15C%11=C%16C%18=C%22C%11=C%19C%15= C%20C9=C3C3=C%15C9(C%14%11CC=C1C9)C%13=C3%21)C1=C4C3=C(C%10=C%121)C8(C6)C7=C3% 17)C=C5)C=C2" }, { 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 { 526, 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 "1162.21440943" } }, count { heavy-atom 93, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }