PC-Compounds ::= { { id { id cid 16152729 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 20, 21, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 27, 28, 29, 30, 31, 34, 34, 35, 35, 36, 36, 37, 37, 38, 39, 40, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 47, 48, 49, 50, 51, 52, 52, 53, 53, 54, 54, 55, 55, 56, 57, 58, 58, 59, 59, 60, 61, 62, 63, 64, 64, 64, 65, 65, 65, 66, 66, 67, 68, 68, 69, 70, 71, 72, 73, 74, 76, 76, 77, 77, 78, 79, 80, 80, 80, 81, 81, 81, 82, 82, 83, 83, 84, 85, 86, 86, 86, 87, 87, 87, 88, 88, 89, 89, 90, 90, 91, 91, 92, 92, 92, 93, 93, 93, 94, 94, 95, 95, 96, 96, 97, 97, 98, 99, 100, 100, 101, 101, 102, 102, 103, 103, 104, 104, 105, 105, 106, 106, 107, 107, 108, 108, 109, 109, 110, 111, 112 }, aid2 { 32, 80, 33, 81, 32, 33, 58, 84, 59, 85, 84, 85, 10, 11, 12, 14, 11, 13, 15, 32, 33, 16, 24, 17, 25, 18, 26, 19, 27, 18, 28, 19, 29, 30, 31, 22, 28, 42, 58, 23, 29, 43, 59, 30, 44, 64, 31, 45, 65, 25, 34, 35, 27, 36, 37, 38, 39, 40, 41, 38, 46, 39, 46, 40, 47, 41, 47, 48, 49, 50, 51, 48, 54, 49, 55, 50, 56, 51, 57, 52, 53, 60, 61, 62, 63, 60, 61, 62, 63, 56, 70, 57, 71, 72, 73, 78, 114, 79, 115, 66, 67, 68, 69, 76, 116, 117, 77, 118, 119, 67, 70, 71, 69, 72, 73, 74, 75, 74, 75, 75, 78, 82, 79, 83, 120, 121, 86, 122, 123, 87, 124, 125, 88, 90, 89, 91, 92, 93, 126, 127, 128, 129, 130, 131, 94, 132, 95, 133, 96, 134, 97, 135, 100, 136, 137, 101, 138, 139, 98, 140, 99, 141, 98, 142, 99, 143, 144, 145, 102, 104, 103, 105, 106, 146, 107, 147, 108, 148, 109, 149, 110, 150, 111, 151, 110, 152, 111, 153, 112, 113, 113 }, order { single, single, single, single, double, double, 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, single, double, single, double, single, double, single, double, double, double, double, 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, single, double, double, double, single, single, single, single, double, double, single, double, single, double, 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, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, triple } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 12, below 14, parity any, type tetrahedral }, tetrahedral { center 10, above 9, top 11, bottom 13, below 15, parity any, type tetrahedral }, tetrahedral { center 20, above 22, top 28, bottom 42, below 58, parity any, type tetrahedral }, tetrahedral { center 21, above 23, top 29, bottom 43, below 59, parity any, type tetrahedral }, tetrahedral { center 22, above 20, top 30, bottom 44, below 64, parity any, type tetrahedral }, tetrahedral { center 23, above 21, top 31, bottom 45, below 65, parity any, type tetrahedral }, tetrahedral { center 58, above 5, top 78, bottom 20, below 114, parity counterclockwise, type tetrahedral }, tetrahedral { center 59, above 6, top 21, bottom 79, below 115, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 81502, 10, -4 }, { 96502, 10, -4 }, { 81502, 10, -4 }, { 111502, 10, -4 }, { 154507, 10, -4 }, { 80003, 10, -4 }, { 168659, 10, -4 }, { 79133, 10, -4 }, { 105165, 10, -4 }, { 96505, 10, -4 }, { 96502, 10, -4 }, { 113825, 10, -4 }, { 96505, 10, -4 }, { 105326, 10, -4 }, { 87405, 10, -4 }, { 122765, 10, -4 }, { 87405, 10, -4 }, { 115206, 10, -4 }, { 81537, 10, -4 }, { 137185, 10, -4 }, { 7719, 10, -3 }, { 133666, 10, -4 }, { 69592, 10, -4 }, { 113825, 10, -4 }, { 105165, 10, -4 }, { 96345, 10, -4 }, { 87324, 10, -4 }, { 131825, 10, -4 }, { 87324, 10, -4 }, { 116988, 10, -4 }, { 7239, 10, -3 }, { 86502, 10, -4 }, { 101502, 10, -4 }, { 122765, 10, -4 }, { 105326, 10, -4 }, { 99118, 10, -4 }, { 77015, 10, -4 }, { 131825, 10, -4 }, { 96345, 10, -4 }, { 109161, 10, -4 }, { 70381, 10, -4 }, { 144822, 10, -4 }, { 91342, 10, -4 }, { 111551, 10, -4 }, { 65328, 10, -4 }, { 118752, 10, -4 }, { 79331, 10, -4 }, { 139187, 10, -4 }, { 101294, 10, -4 }, { 101526, 10, -4 }, { 61823, 10, -4 }, { 1268, 10, -2 }, { 82423, 10, -4 }, { 124982, 10, -4 }, { 81133, 10, -4 }, { 118416, 10, -4 }, { 71709, 10, -4 }, { 147732, 10, -4 }, { 75594, 10, -4 }, { 136742, 10, -4 }, { 111448, 10, -4 }, { 91088, 10, -4 }, { 61548, 10, -4 }, { 140448, 10, -4 }, { 53806, 10, -4 }, { 146765, 10, -4 }, { 144578, 10, -4 }, { 90982, 10, -4 }, { 71179, 10, -4 }, { 152698, 10, -4 }, { 133824, 10, -4 }, { 99521, 10, -4 }, { 54436, 10, -4 }, { 112202, 10, -4 }, { 130166, 10, -4 }, { 151039, 10, -4 }, { 49036, 10, -4 }, { 154705, 10, -4 }, { 60622, 10, -4 }, { 86502, 10, -4 }, { 86502, 10, -4 }, { 157443, 10, -4 }, { 39357, 10, -4 }, { 159618, 10, -4 }, { 86176, 10, -4 }, { 81502, 10, -4 }, { 81502, 10, -4 }, { 153994, 10, -4 }, { 36696, 10, -4 }, { 167297, 10, -4 }, { 3234, 10, -3 }, { 162829, 10, -4 }, { 93829, 10, -4 }, { 160398, 10, -4 }, { 27017, 10, -4 }, { 173701, 10, -4 }, { 22662, 10, -4 }, { 170251, 10, -4 }, { 2, 10, 0 }, { 163994, 10, -4 }, { 102609, 10, -4 }, { 157969, 10, -4 }, { 112112, 10, -4 }, { 163058, 10, -4 }, { 112159, 10, -4 }, { 154908, 10, -4 }, { 121902, 10, -4 }, { 160065, 10, -4 }, { 12217, 10, -3 }, { 155151, 10, -4 }, { 131528, 10, -4 }, { 148544, 10, -4 }, { 140547, 10, -4 }, { 156077, 10, -4 }, { 72488, 10, -4 }, { 135042, 10, -4 }, { 142513, 10, -4 }, { 47677, 10, -4 }, { 53802, 10, -4 }, { 160806, 10, -4 }, { 5938, 10, -3 }, { 91252, 10, -4 }, { 91252, 10, -4 }, { 87579, 10, -4 }, { 80676, 10, -4 }, { 86872, 10, -4 }, { 78402, 10, -4 }, { 76133, 10, -4 }, { 76133, 10, -4 }, { 78402, 10, -4 }, { 86872, 10, -4 }, { 147885, 10, -4 }, { 41046, 10, -4 }, { 169435, 10, -4 }, { 33991, 10, -4 }, { 167211, 10, -4 }, { 156788, 10, -4 }, { 93785, 10, -4 }, { 97156, 10, -4 }, { 158259, 10, -4 }, { 25367, 10, -4 }, { 17981, 10, -3 }, { 18311, 10, -4 }, { 174222, 10, -4 }, { 13999, 10, -4 }, { 152464, 10, -4 }, { 111267, 10, -4 }, { 169131, 10, -4 }, { 111305, 10, -4 }, { 148771, 10, -4 }, { 122387, 10, -4 }, { 165731, 10, -4 }, { 123382, 10, -4 } }, y { { -9052, 10, -4 }, { -35033, 10, -4 }, { -26372, 10, -4 }, { -26372, 10, -4 }, { -7617, 10, -4 }, { 45063, 10, -4 }, { -3535, 10, -4 }, { 59766, 10, -4 }, { -12708, 10, -4 }, { -7708, 10, -4 }, { -17712, 10, -4 }, { -7708, 10, -4 }, { 2292, 10, -4 }, { -23123, 10, -4 }, { -12776, 10, -4 }, { -13054, 10, -4 }, { 7361, 10, -4 }, { -24194, 10, -4 }, { -66, 10, -3 }, { -16725, 10, -4 }, { 20427, 10, -4 }, { -26418, 10, -4 }, { 13217, 10, -4 }, { 2292, 10, -4 }, { 7292, 10, -4 }, { -284, 10, -2 }, { -23192, 10, -4 }, { -7916, 10, -4 }, { 17777, 10, -4 }, { -34516, 10, -4 }, { -5421, 10, -4 }, { -17712, 10, -4 }, { -26372, 10, -4 }, { 7639, 10, -4 }, { 17707, 10, -4 }, { -38502, 10, -4 }, { -23429, 10, -4 }, { 2501, 10, -4 }, { 22985, 10, -4 }, { -41477, 10, -4 }, { -15535, 10, -4 }, { -9643, 10, -4 }, { 35104, 10, -4 }, { -51905, 10, -4 }, { 3857, 10, -4 }, { 16731, 10, -4 }, { -33584, 10, -4 }, { 9952, 10, -4 }, { 32031, 10, -4 }, { -48643, 10, -4 }, { -21005, 10, -4 }, { 23436, 10, -4 }, { -43588, 10, -4 }, { -34763, 10, -4 }, { 37428, 10, -4 }, { -43451, 10, -4 }, { 32863, 10, -4 }, { -14689, 10, -4 }, { 36318, 10, -4 }, { 20138, 10, -4 }, { 3383, 10, -3 }, { -49467, 10, -4 }, { -31158, 10, -4 }, { -34746, 10, -4 }, { 15645, 10, -4 }, { 17108, 10, -4 }, { 27421, 10, -4 }, { -59856, 10, -4 }, { -37604, 10, -4 }, { 848, 10, -3 }, { 2914, 10, -3 }, { -65774, 10, -4 }, { -12679, 10, -4 }, { -61503, 10, -4 }, { -49718, 10, -4 }, { -32955, 10, -4 }, { 30887, 10, -4 }, { -22859, 10, -4 }, { 41881, 10, -4 }, { -392, 10, -4 }, { -35033, 10, -4 }, { -40635, 10, -4 }, { 33402, 10, -4 }, { 738, 10, -4 }, { 52667, 10, -4 }, { 8269, 10, -4 }, { -43693, 10, -4 }, { -50021, 10, -4 }, { 43041, 10, -4 }, { -38929, 10, -4 }, { 26277, 10, -4 }, { 9991, 10, -4 }, { 5878, 10, -3 }, { -57702, 10, -4 }, { 45556, 10, -4 }, { -4661, 10, -3 }, { 28792, 10, -4 }, { -55996, 10, -4 }, { 38431, 10, -4 }, { 19716, 10, -4 }, { 6312, 10, -3 }, { 27715, 10, -4 }, { 65488, 10, -4 }, { 29465, 10, -4 }, { 60106, 10, -4 }, { 37251, 10, -4 }, { 65774, 10, -4 }, { 3879, 10, -3 }, { 60399, 10, -4 }, { 47263, 10, -4 }, { 63966, 10, -4 }, { 54493, 10, -4 }, { 60147, 10, -4 }, { -13078, 10, -4 }, { 4423, 10, -3 }, { -37781, 10, -4 }, { -40592, 10, -4 }, { 1471, 10, -3 }, { 9445, 10, -4 }, { -21754, 10, -4 }, { 47955, 10, -4 }, { -4377, 10, -4 }, { 3594, 10, -4 }, { -28927, 10, -4 }, { -32912, 10, -4 }, { 11369, 10, -4 }, { 13638, 10, -4 }, { 5169, 10, -4 }, { -40593, 10, -4 }, { -49062, 10, -4 }, { -46793, 10, -4 }, { -51079, 10, -4 }, { 47458, 10, -4 }, { -3311, 10, -3 }, { 20301, 10, -4 }, { 5604, 10, -4 }, { 11384, 10, -4 }, { 6498, 10, -3 }, { 53548, 10, -4 }, { -63521, 10, -4 }, { 51532, 10, -4 }, { -45552, 10, -4 }, { 24374, 10, -4 }, { -60758, 10, -4 }, { 3999, 10, -3 }, { 24863, 10, -4 }, { 7163, 10, -3 }, { 30716, 10, -4 }, { 53965, 10, -4 }, { 36366, 10, -4 }, { 71955, 10, -4 }, { 41308, 10, -4 }, { 54319, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, 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, wedge-down, wedge-down, 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 { 9, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 22, 23, 24, 24, 25, 26, 26, 27, 28, 29, 30, 31, 34, 34, 35, 35, 36, 36, 37, 37, 38, 39, 40, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 47, 48, 49, 50, 51, 52, 52, 53, 53, 54, 54, 55, 55, 56, 57, 58, 59, 60, 61, 62, 63, 66, 66, 67, 68, 68, 69, 70, 71, 72, 73, 74, 82, 82, 83, 83, 88, 89, 90, 91, 94, 95, 96, 97, 100, 100, 101, 101, 102, 103, 104, 105, 106, 107, 108, 109 }, aid2 { 14, 15, 16, 24, 17, 25, 18, 26, 19, 27, 18, 28, 19, 29, 30, 31, 42, 43, 64, 65, 25, 34, 35, 27, 36, 37, 38, 39, 40, 41, 38, 46, 39, 46, 40, 47, 41, 47, 48, 49, 50, 51, 48, 54, 49, 55, 50, 56, 51, 57, 52, 53, 60, 61, 62, 63, 60, 61, 62, 63, 56, 70, 57, 71, 72, 73, 114, 115, 66, 67, 68, 69, 67, 70, 71, 69, 72, 73, 74, 75, 74, 75, 75, 88, 90, 89, 91, 94, 95, 96, 97, 98, 99, 98, 99, 102, 104, 103, 105, 106, 107, 108, 109, 110, 111, 110, 111 } } } } } }, 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 { 472, 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 8 }, { 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 8 }, { 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 '00000371F07C3C00000000000000000000001800000183060C183060 C183060C000000815400001A00000000000E14A098023208C0000400C81220D208080200002000 0008880100008808243688351082300025E00108A80788C8F08FC0000200001000008000040000 200001000008000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C105H40O8/c1-3-110-97(108)105(98(109)111-4-2)103- 93-77-61-51-49-53-43-44-54(49)66-70-62(51)78(77)94-82-84-92-76-64-52-50-59-47- 48-58-46-45-55(43)67-71(57(45)47)89-73(59)75-63(52)79(80(64)96(84)104(94,103)1 05)95(103)83-81(93)87-69(61)65(53)85(67)99(87)29-37(35-11-7-5-8-12-35)27-39(10 1(89,99)91(75)83)112-41(106)25-33-21-17-31(18-22-33)15-16-32-19-23-34(24-20-32 )26-42(107)113-40-28-38(36-13-9-6-10-14-36)30-100(88(70)82)86(66)68(56(44)46)7 2(58)90(102(40,92)100)74(76)60(48)50/h5-14,17-24,27-28,39-40H,3-4,25-26,29-30H 2,1-2H3/t39-,40+,99?,100?,101?,102?,103?,104?" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "IIZUGYYKMNYFNX-TYWMBWJASA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 203, 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 "1429.27567307" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C105H40O8" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "1429.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C1(C23C14C5=C6C7=C8C9=C1C%10=C%11C%12=C%13C%14=C%1 0C%10=C9C9%15C8=C5C5=C8C99C(C=C(C%15)C%15=CC=CC=C%15)OC(=O)CC%15=CC=C(C=C%15)C #CC%15=CC=C(CC(=O)OC%16C=C(CC%17%18C%16%16C%19=C%20C%13=C%13C%21=C%14C%10=C9C9 =C%21C%10=C%14C%21=C(C%19=C%10%13)C%16=C(C2=C%21C(=C45)C%14=C98)C2=C%17C4=C(C7 =C1C%11=C4C%18=C%12%20)C6=C32)C1=CC=CC=C1)C=C%15)C(=O)OCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C1(C23C14C5=C6C7=C8C9=C1C%10=C%11C%12=C%13C%14=C%1 0C%10=C9C9%15C8=C5C5=C8C99[C@H](C=C(C%15)C%15=CC=CC=C%15)OC(=O)CC%15=CC=C(C=C% 15)C#CC%15=CC=C(CC(=O)O[C@@H]%16C=C(CC%17%18C%16%16C%19=C%20C%13=C%13C%21=C%14 C%10=C9C9=C%21C%10=C%14C%21=C(C%19=C%10%13)C%16=C(C2=C%21C(=C45)C%14=C98)C2=C% 17C4=C(C7=C1C%11=C4C%18=C%12%20)C6=C32)C1=CC=CC=C1)C=C%15)C(=O)OCC" }, { 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 { 105, 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 "1428.27231823" } }, count { heavy-atom 113, atom-chiral 8, atom-chiral-def 2, atom-chiral-undef 6, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }