PC-Compounds ::= { { id { id cid 57325412 }, 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 }, 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, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 26, 27, 27, 27, 27, 28, 28, 28, 29, 29, 29, 29, 30, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 34, 34, 34, 35, 35, 36, 36, 37, 37, 37, 37, 38, 38, 38, 38, 39, 39, 40, 40, 40, 41, 41, 42, 43, 43, 43, 44, 45, 46, 46, 47, 48, 49, 49, 49, 49, 50, 50, 50, 50, 51, 51, 51, 52, 52, 53, 54, 55, 55, 55, 56, 56, 57, 57, 57, 58, 58, 58, 59, 59, 59, 60, 60, 60, 61, 61, 61, 62, 62, 62, 63, 63, 63, 63, 64, 64, 65, 66, 66, 67, 67, 67, 68, 68, 68, 69, 69, 70, 70, 70, 71, 71, 71, 72, 72, 73, 73, 73, 74, 75, 76, 78, 78, 79, 79, 79, 80, 80, 81, 81, 81, 82, 82, 82, 83, 83, 83, 84, 84, 84 }, aid2 { 25, 114, 76, 83, 77, 84, 74, 75, 7, 9, 12, 13, 8, 85, 86, 10, 87, 88, 11, 14, 11, 89, 90, 15, 91, 92, 93, 94, 95, 96, 16, 97, 98, 99, 100, 17, 101, 18, 19, 102, 103, 104, 20, 105, 21, 106, 22, 107, 23, 24, 108, 109, 110, 25, 111, 112, 113, 28, 35, 115, 116, 31, 33, 117, 118, 42, 119, 120, 32, 39, 121, 122, 34, 36, 123, 124, 44, 125, 126, 45, 127, 128, 42, 57, 47, 129, 130, 45, 58, 44, 59, 40, 46, 131, 132, 41, 43, 133, 134, 48, 60, 48, 135, 136, 47, 61, 137, 53, 138, 139, 140, 141, 54, 62, 142, 143, 51, 54, 144, 145, 52, 55, 146, 147, 56, 148, 149, 53, 67, 150, 151, 64, 152, 153, 65, 70, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 65, 69, 172, 173, 66, 174, 175, 68, 73, 176, 177, 178, 71, 179, 180, 72, 74, 181, 182, 183, 78, 184, 185, 75, 79, 186, 187, 188, 76, 77, 77, 80, 189, 190, 191, 192, 81, 82, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204 }, order { single, single, single, single, single, single, double, double, 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, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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, 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, single, single, single, double, 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 } }, stereo { planar { left 14, ltop 9, lbottom 97, right 16, rtop 101, rbottom 17, parity opposite, type planar }, planar { left 17, ltop 16, lbottom 18, right 19, rtop 105, rbottom 20, parity opposite, type planar }, planar { left 20, ltop 19, lbottom 106, right 21, rtop 107, rbottom 22, parity opposite, type planar }, planar { left 22, ltop 21, lbottom 23, right 24, rtop 111, rbottom 25, parity opposite, type planar }, planar { left 33, ltop 27, lbottom 57, right 42, rtop 137, rbottom 28, parity opposite, type planar }, planar { left 35, ltop 26, lbottom 58, right 45, rtop 141, rbottom 32, parity opposite, type planar }, planar { left 36, ltop 30, lbottom 59, right 44, rtop 140, rbottom 31, parity opposite, type planar }, planar { left 39, ltop 29, lbottom 60, right 48, rtop 143, rbottom 40, parity opposite, type planar }, planar { left 41, ltop 38, lbottom 61, right 47, rtop 142, rbottom 34, parity opposite, type planar }, planar { left 46, ltop 37, lbottom 62, right 54, rtop 151, rbottom 49, parity opposite, type planar }, planar { left 52, ltop 50, lbottom 67, right 53, rtop 150, rbottom 43, parity opposite, type planar }, planar { left 56, ltop 51, lbottom 70, right 65, rtop 175, rbottom 63, parity opposite, type planar }, planar { left 64, ltop 55, lbottom 174, right 66, rtop 73, rbottom 68, 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 }, conformers { { x { { 68162, 10, -4 }, { 94362, 10, -4 }, { 111682, 10, -4 }, { 94362, 10, -4 }, { 129003, 10, -4 }, { 162, 10, -2 }, { 162, 10, -2 }, { 2486, 10, -3 }, { 2486, 10, -3 }, { 3352, 10, -3 }, { 3352, 10, -3 }, { 62, 10, -2 }, { 112, 10, -2 }, { 2486, 10, -3 }, { 42181, 10, -4 }, { 3352, 10, -3 }, { 3352, 10, -3 }, { 2486, 10, -3 }, { 42181, 10, -4 }, { 42181, 10, -4 }, { 50841, 10, -4 }, { 50841, 10, -4 }, { 42181, 10, -4 }, { 59501, 10, -4 }, { 59501, 10, -4 }, { 180964, 10, -4 }, { 198285, 10, -4 }, { 180964, 10, -4 }, { 163644, 10, -4 }, { 215605, 10, -4 }, { 198285, 10, -4 }, { 163644, 10, -4 }, { 189624, 10, -4 }, { 215605, 10, -4 }, { 172304, 10, -4 }, { 206945, 10, -4 }, { 146323, 10, -4 }, { 232926, 10, -4 }, { 154983, 10, -4 }, { 146323, 10, -4 }, { 224265, 10, -4 }, { 189624, 10, -4 }, { 232926, 10, -4 }, { 206945, 10, -4 }, { 172304, 10, -4 }, { 137663, 10, -4 }, { 224265, 10, -4 }, { 154983, 10, -4 }, { 129003, 10, -4 }, { 250246, 10, -4 }, { 129003, 10, -4 }, { 241586, 10, -4 }, { 241586, 10, -4 }, { 137663, 10, -4 }, { 250246, 10, -4 }, { 120342, 10, -4 }, { 180964, 10, -4 }, { 163644, 10, -4 }, { 198285, 10, -4 }, { 146323, 10, -4 }, { 215605, 10, -4 }, { 129003, 10, -4 }, { 111682, 10, -4 }, { 258906, 10, -4 }, { 120342, 10, -4 }, { 258906, 10, -4 }, { 232926, 10, -4 }, { 267567, 10, -4 }, { 111682, 10, -4 }, { 111682, 10, -4 }, { 267567, 10, -4 }, { 120342, 10, -4 }, { 250246, 10, -4 }, { 103022, 10, -4 }, { 120342, 10, -4 }, { 103022, 10, -4 }, { 111682, 10, -4 }, { 276227, 10, -4 }, { 129003, 10, -4 }, { 276227, 10, -4 }, { 284887, 10, -4 }, { 267567, 10, -4 }, { 94362, 10, -4 }, { 120342, 10, -4 }, { 10094, 10, -4 }, { 1408, 10, -3 }, { 20875, 10, -4 }, { 28846, 10, -4 }, { 35641, 10, -4 }, { 39626, 10, -4 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 16569, 10, -4 }, { 81, 10, -2 }, { 5831, 10, -4 }, { 19491, 10, -4 }, { 45281, 10, -4 }, { 4755, 10, -3 }, { 39081, 10, -4 }, { 3889, 10, -3 }, { 2796, 10, -3 }, { 19491, 10, -4 }, { 2176, 10, -3 }, { 4755, 10, -3 }, { 36811, 10, -4 }, { 5621, 10, -3 }, { 45281, 10, -4 }, { 36811, 10, -4 }, { 39081, 10, -4 }, { 64871, 10, -4 }, { 57381, 10, -4 }, { 53396, 10, -4 }, { 68162, 10, -4 }, { 183085, 10, -4 }, { 18707, 10, -3 }, { 200405, 10, -4 }, { 20439, 10, -3 }, { 178844, 10, -4 }, { 174858, 10, -4 }, { 165764, 10, -4 }, { 169749, 10, -4 }, { 217726, 10, -4 }, { 221711, 10, -4 }, { 196164, 10, -4 }, { 192179, 10, -4 }, { 161523, 10, -4 }, { 157538, 10, -4 }, { 213485, 10, -4 }, { 209499, 10, -4 }, { 148444, 10, -4 }, { 152429, 10, -4 }, { 235046, 10, -4 }, { 239031, 10, -4 }, { 144203, 10, -4 }, { 140217, 10, -4 }, { 194994, 10, -4 }, { 230805, 10, -4 }, { 22682, 10, -3 }, { 212314, 10, -4 }, { 177673, 10, -4 }, { 229635, 10, -4 }, { 160353, 10, -4 }, { 126882, 10, -4 }, { 122897, 10, -4 }, { 252367, 10, -4 }, { 256352, 10, -4 }, { 131123, 10, -4 }, { 135108, 10, -4 }, { 246955, 10, -4 }, { 143032, 10, -4 }, { 248126, 10, -4 }, { 24414, 10, -3 }, { 184064, 10, -4 }, { 175595, 10, -4 }, { 177864, 10, -4 }, { 166744, 10, -4 }, { 158274, 10, -4 }, { 160544, 10, -4 }, { 201385, 10, -4 }, { 192915, 10, -4 }, { 195185, 10, -4 }, { 149423, 10, -4 }, { 140954, 10, -4 }, { 143223, 10, -4 }, { 218705, 10, -4 }, { 210236, 10, -4 }, { 212505, 10, -4 }, { 132103, 10, -4 }, { 123633, 10, -4 }, { 125903, 10, -4 }, { 109562, 10, -4 }, { 105576, 10, -4 }, { 264276, 10, -4 }, { 125712, 10, -4 }, { 236026, 10, -4 }, { 227556, 10, -4 }, { 229826, 10, -4 }, { 269687, 10, -4 }, { 273672, 10, -4 }, { 114782, 10, -4 }, { 106313, 10, -4 }, { 108582, 10, -4 }, { 265446, 10, -4 }, { 261461, 10, -4 }, { 253346, 10, -4 }, { 244877, 10, -4 }, { 247146, 10, -4 }, { 281596, 10, -4 }, { 132103, 10, -4 }, { 134372, 10, -4 }, { 125903, 10, -4 }, { 287987, 10, -4 }, { 290256, 10, -4 }, { 281787, 10, -4 }, { 270667, 10, -4 }, { 262197, 10, -4 }, { 264467, 10, -4 }, { 88162, 10, -4 }, { 94362, 10, -4 }, { 100562, 10, -4 }, { 117242, 10, -4 }, { 125712, 10, -4 }, { 123442, 10, -4 } }, y { { 219644, 10, -4 }, { 20369, 10, -4 }, { 10369, 10, -4 }, { 40369, 10, -4 }, { 20369, 10, -4 }, { 139644, 10, -4 }, { 129644, 10, -4 }, { 124644, 10, -4 }, { 144644, 10, -4 }, { 129644, 10, -4 }, { 139644, 10, -4 }, { 139644, 10, -4 }, { 148304, 10, -4 }, { 154644, 10, -4 }, { 144644, 10, -4 }, { 159644, 10, -4 }, { 169644, 10, -4 }, { 174644, 10, -4 }, { 174644, 10, -4 }, { 184644, 10, -4 }, { 189644, 10, -4 }, { 199644, 10, -4 }, { 204644, 10, -4 }, { 204644, 10, -4 }, { 214644, 10, -4 }, { 160369, 10, -4 }, { 190369, 10, -4 }, { 170369, 10, -4 }, { 130369, 10, -4 }, { 220369, 10, -4 }, { 200369, 10, -4 }, { 140369, 10, -4 }, { 185369, 10, -4 }, { 230369, 10, -4 }, { 155369, 10, -4 }, { 215369, 10, -4 }, { 100369, 10, -4 }, { 250369, 10, -4 }, { 125369, 10, -4 }, { 110369, 10, -4 }, { 245369, 10, -4 }, { 175369, 10, -4 }, { 260369, 10, -4 }, { 205369, 10, -4 }, { 145369, 10, -4 }, { 95369, 10, -4 }, { 235369, 10, -4 }, { 115369, 10, -4 }, { 80369, 10, -4 }, { 280369, 10, -4 }, { 70369, 10, -4 }, { 275369, 10, -4 }, { 265369, 10, -4 }, { 85369, 10, -4 }, { 290369, 10, -4 }, { 65369, 10, -4 }, { 190369, 10, -4 }, { 160369, 10, -4 }, { 220369, 10, -4 }, { 130369, 10, -4 }, { 250369, 10, -4 }, { 100369, 10, -4 }, { 50369, 10, -4 }, { 295369, 10, -4 }, { 55369, 10, -4 }, { 305369, 10, -4 }, { 280369, 10, -4 }, { 310369, 10, -4 }, { 40369, 10, -4 }, { 70369, 10, -4 }, { 320369, 10, -4 }, { 35369, 10, -4 }, { 310369, 10, -4 }, { 35369, 10, -4 }, { 25369, 10, -4 }, { 25369, 10, -4 }, { 20369, 10, -4 }, { 325369, 10, -4 }, { 40369, 10, -4 }, { 335369, 10, -4 }, { 340369, 10, -4 }, { 340369, 10, -4 }, { 10369, 10, -4 }, { 5369, 10, -4 }, { 130721, 10, -4 }, { 123818, 10, -4 }, { 119895, 10, -4 }, { 119895, 10, -4 }, { 123818, 10, -4 }, { 130721, 10, -4 }, { 145844, 10, -4 }, { 139644, 10, -4 }, { 133444, 10, -4 }, { 151404, 10, -4 }, { 153674, 10, -4 }, { 145204, 10, -4 }, { 157744, 10, -4 }, { 139275, 10, -4 }, { 147744, 10, -4 }, { 150013, 10, -4 }, { 156544, 10, -4 }, { 180013, 10, -4 }, { 177744, 10, -4 }, { 169275, 10, -4 }, { 171544, 10, -4 }, { 187744, 10, -4 }, { 186544, 10, -4 }, { 210013, 10, -4 }, { 207744, 10, -4 }, { 199275, 10, -4 }, { 201544, 10, -4 }, { 22047, 10, -3 }, { 213567, 10, -4 }, { 225844, 10, -4 }, { 154543, 10, -4 }, { 161446, 10, -4 }, { 184543, 10, -4 }, { 191446, 10, -4 }, { 176195, 10, -4 }, { 169293, 10, -4 }, { 124543, 10, -4 }, { 131446, 10, -4 }, { 214543, 10, -4 }, { 221446, 10, -4 }, { 206195, 10, -4 }, { 199293, 10, -4 }, { 146195, 10, -4 }, { 139293, 10, -4 }, { 236195, 10, -4 }, { 229293, 10, -4 }, { 94543, 10, -4 }, { 101446, 10, -4 }, { 244543, 10, -4 }, { 251446, 10, -4 }, { 116195, 10, -4 }, { 109293, 10, -4 }, { 172269, 10, -4 }, { 266195, 10, -4 }, { 259293, 10, -4 }, { 202269, 10, -4 }, { 142269, 10, -4 }, { 232269, 10, -4 }, { 112269, 10, -4 }, { 86195, 10, -4 }, { 79293, 10, -4 }, { 274543, 10, -4 }, { 281446, 10, -4 }, { 64543, 10, -4 }, { 71446, 10, -4 }, { 262269, 10, -4 }, { 82269, 10, -4 }, { 296195, 10, -4 }, { 289293, 10, -4 }, { 195739, 10, -4 }, { 193469, 10, -4 }, { 185, 10, -1 }, { 165739, 10, -4 }, { 163469, 10, -4 }, { 155, 10, -1 }, { 225739, 10, -4 }, { 223469, 10, -4 }, { 215, 10, -1 }, { 135739, 10, -4 }, { 133469, 10, -4 }, { 125, 10, -1 }, { 255739, 10, -4 }, { 253469, 10, -4 }, { 245, 10, -1 }, { 105739, 10, -4 }, { 103469, 10, -4 }, { 95, 10, -1 }, { 56195, 10, -4 }, { 49293, 10, -4 }, { 292269, 10, -4 }, { 52269, 10, -4 }, { 285739, 10, -4 }, { 283469, 10, -4 }, { 275, 10, -1 }, { 304543, 10, -4 }, { 311446, 10, -4 }, { 75739, 10, -4 }, { 73469, 10, -4 }, { 65, 10, -1 }, { 326195, 10, -4 }, { 319293, 10, -4 }, { 315739, 10, -4 }, { 313469, 10, -4 }, { 305, 10, -1 }, { 322269, 10, -4 }, { 35, 10, -1 }, { 43469, 10, -4 }, { 45739, 10, -4 }, { 335, 10, -1 }, { 343469, 10, -4 }, { 345739, 10, -4 }, { 345739, 10, -4 }, { 343469, 10, -4 }, { 335, 10, -1 }, { 10369, 10, -4 }, { 4169, 10, -4 }, { 10369, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 10739, 10, -4 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 234, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 36 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371F07C38000000000000000000000000000000000000002040 00000000000000000000001A00000800000E04A080020200000006008802A05200020008002020 0008080140004808141200010400100004C0000891038080C00F00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27, 31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimeth oxy-3-methyl-1,4-benzoquinone;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyc lohexen-1-yl)nona-2,4,6,8-tetraen-1-ol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27, 31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimeth oxy-3-methylcyclohexa-2,5-diene-1,4-dione;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6- trimethyl-1-cyclohexenyl)-1-nona-2,4,6,8-tetraenol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(2E,6E,10E,14E,18E,2 2E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decame thyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methylcyc lohexa-2,5-diene-1,4-dione;(2E,4E,6E,8E)-3,7-dimet hyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27, 31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimeth oxy-3-methylcyclohexa-2,5-diene-1,4-dione;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6- trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27, 31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimeth oxy-3-methyl-cyclohexa-2,5-diene-1,4-dione;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6 -trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27, 31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimeth oxy-3-methyl-p-benzoquinone;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclo hexen-1-yl)nona-2,4,6,8-tetraen-1-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C59H90O4.C20H30O/c1-44(2)24-15-25-45(3)26-16-27-4 6(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-2 2-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61;1-16 (8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h24,26,28,30,32,34,36,38, 40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3;6,8-9,11-13,21H,7,10,14-15 H2,1-5H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+;9-6+, 12-11+,16-8+,17-13+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YEVGTQWCKJFERA-IZOHGFNHSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1148.91357692" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C79H120O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1149.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C.CC1=C(C(=O)C(=C(C1= O)OC)OC)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)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C.CC1=C(C(=O)C (=C(C1=O)OC)OC)C/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" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 728, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1148.91357692" } }, count { heavy-atom 84, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 13, bond-chiral-def 13, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }