PC-Compounds ::= { { id { id cid 16148632 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, 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, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 29, 30, 30, 30, 30, 31, 31, 31, 31, 32, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 49, 50, 50, 51, 51, 52, 52, 53, 53, 54, 54, 55, 56, 59, 59, 60, 60, 61, 61, 62, 62, 63, 64, 65, 65, 66, 66, 67, 67, 68, 68, 69, 70, 71, 71, 72, 72, 73, 74, 75, 75, 76, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 93, 94, 97, 97, 98, 98, 99, 100, 111, 111, 111, 112, 112, 112, 113, 113, 113, 114, 114, 114, 115, 115, 115, 116, 116, 116, 117, 117, 117, 118, 118, 118, 119, 119, 119, 120, 120, 120, 121, 121, 121, 122, 122, 122, 123, 123, 124, 124, 125, 125, 126, 126, 127, 127, 128, 128, 129, 129, 130, 130, 131, 131, 132, 132, 133, 133, 134, 134, 135, 136, 137, 138, 139, 139, 140, 140, 141, 141, 142, 142, 147, 147, 147, 148, 148, 148, 149, 149, 149, 150, 150, 150, 151, 151, 151, 152, 152, 152, 153, 153, 153, 154, 154, 154, 155, 155, 156, 156, 157, 157, 158, 158, 159, 159, 160, 160, 161, 161, 162, 162 }, aid2 { 103, 111, 104, 112, 105, 115, 106, 116, 107, 113, 108, 114, 109, 117, 110, 118, 103, 104, 105, 106, 107, 108, 109, 110, 135, 147, 136, 148, 137, 149, 138, 150, 143, 153, 144, 154, 145, 151, 146, 152, 155, 156, 157, 160, 158, 159, 161, 162, 35, 39, 41, 47, 36, 40, 42, 48, 33, 37, 45, 49, 34, 38, 46, 50, 37, 43, 53, 38, 44, 54, 39, 51, 59, 40, 52, 60, 103, 105, 104, 106, 107, 109, 108, 110, 55, 65, 56, 66, 55, 67, 56, 68, 57, 71, 58, 72, 57, 75, 58, 76, 61, 77, 62, 78, 63, 73, 64, 74, 69, 81, 70, 82, 57, 58, 79, 83, 80, 84, 64, 69, 63, 70, 79, 80, 73, 85, 74, 86, 81, 85, 82, 86, 87, 88, 77, 89, 78, 90, 88, 87, 83, 89, 84, 90, 91, 92, 92, 91, 93, 94, 97, 98, 95, 96, 96, 95, 99, 100, 101, 102, 94, 96, 95, 99, 102, 100, 101, 101, 102, 119, 163, 164, 120, 165, 166, 121, 167, 168, 122, 169, 170, 123, 171, 172, 124, 173, 174, 125, 175, 176, 126, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 127, 129, 128, 130, 131, 133, 132, 134, 135, 191, 136, 192, 139, 193, 140, 194, 137, 195, 138, 196, 141, 197, 142, 198, 143, 144, 145, 146, 143, 199, 144, 200, 145, 201, 146, 202, 155, 203, 204, 156, 205, 206, 157, 207, 208, 158, 209, 210, 159, 211, 212, 160, 213, 214, 161, 215, 216, 162, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 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, double, double, single, double, single, single, double, single, double, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, double, single, double, single, double, double, double, single, single, single, double, double, double, double, single, single, single, single, single, single, single, single, double, 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, 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, double, single, double, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 29, above 35, top 39, bottom 41, below 47, parity any, type tetrahedral }, tetrahedral { center 30, above 36, top 40, bottom 42, below 48, parity any, type tetrahedral }, tetrahedral { center 31, above 33, top 37, bottom 45, below 49, parity any, type tetrahedral }, tetrahedral { center 32, above 34, top 38, bottom 46, below 50, parity any, type tetrahedral }, tetrahedral { center 33, above 31, top 37, bottom 43, below 53, parity any, type tetrahedral }, tetrahedral { center 34, above 32, top 38, bottom 44, below 54, parity any, type tetrahedral }, tetrahedral { center 35, above 29, top 39, bottom 51, below 59, parity any, type tetrahedral }, tetrahedral { center 36, above 30, top 40, bottom 52, below 60, parity any, type tetrahedral }, tetrahedral { center 37, above 31, top 33, bottom 103, below 105, parity any, type tetrahedral }, tetrahedral { center 38, above 32, top 34, bottom 104, below 106, parity any, type tetrahedral }, tetrahedral { center 39, above 29, top 35, bottom 107, below 109, parity any, type tetrahedral }, tetrahedral { center 40, above 30, top 36, bottom 108, below 110, parity any, 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, 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 }, conformers { { x { { 9, 10, 0 }, { 81, 10, -1 }, { 135, 10, -1 }, { 117, 10, -1 }, { 5, 10, -1 }, { 45, 10, -1 }, { 25, 10, -1 }, { 70714, 10, -4 }, { 9, 10, 0 }, { 99, 10, -1 }, { 165, 10, -1 }, { 135, 10, -1 }, { 15, 10, -1 }, { 57857, 10, -4 }, { 35, 10, -1 }, { 83571, 10, -4 }, { 162, 10, -1 }, { 14625, 10, -3 }, { 1125, 10, -3 }, { 5625, 10, -3 }, { 175, 10, -1 }, { 16875, 10, -3 }, { 3375, 10, -3 }, { 105, 10, -1 }, { 15, 10, 0 }, { 225, 10, -2 }, { 135, 10, -1 }, { 171, 10, -1 }, { 6923, 10, -4 }, { 78, 10, -1 }, { 3, 10, 0 }, { 147857, 10, -4 }, { 9, 10, 0 }, { 155, 10, -1 }, { 19286, 10, -4 }, { 57857, 10, -4 }, { 15, 10, 0 }, { 135, 10, -1 }, { 6429, 10, -4 }, { 66, 10, -1 }, { 9, 10, 0 }, { 126, 10, -1 }, { 75, 10, -1 }, { 145, 10, -1 }, { 15, 10, -1 }, { 9, 10, 0 }, { 1, 10, 0 }, { 95, 10, -1 }, { 45, 10, -1 }, { 122143, 10, -4 }, { 3, 10, 0 }, { 48462, 10, -4 }, { 105, 10, -1 }, { 15, 10, 0 }, { 9, 10, 0 }, { 135, 10, -1 }, { 1, 10, 0 }, { 96429, 10, -4 }, { 42, 10, -1 }, { 70714, 10, -4 }, { 5, 10, 0 }, { 125, 10, -1 }, { 45, 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53034, 10, -4 }, { 16185, 10, -4 }, { 19638, 10, -4 }, { 43815, 10, -4 }, { 83981, 10, -4 }, { 10125, 10, -3 }, { 118519, 10, -4 }, { -7, 10, -1 }, { 13036, 10, -4 }, { 27, 10, -1 }, { 28246, 10, -4 }, { 40812, 10, -4 }, { 61754, 10, -4 }, { 142531, 10, -4 }, { 85684, 10, -4 }, { 190276, 10, -4 }, { 106961, 10, -4 }, { -7365, 10, -4 }, { 39258, 10, -4 }, { 9798, 10, -4 }, { 95067, 10, -4 }, { 190834, 10, -4 }, { 126483, 10, -4 }, { 50791, 10, -4 }, { 96019, 10, -4 }, { 179063, 10, -4 }, { 147743, 10, -4 }, { 134394, 10, -4 }, { 163111, 10, -4 }, { -421, 10, -3 }, { 28445, 10, -4 }, { 58712, 10, -4 }, { 85503, 10, -4 }, { 27816, 10, -4 }, { 58447, 10, -4 }, { 166372, 10, -4 }, { 168593, 10, -4 }, { 18727, 10, -3 }, { 156419, 10, -4 }, { 183706, 10, -4 }, { 151481, 10, -4 }, { 170364, 10, -4 }, { 144765, 10, -4 }, { 165377, 10, -4 }, { 135936, 10, -4 }, { -1594, 10, -4 }, { 31634, 10, -4 }, { 128747, 10, -4 }, { 102069, 10, -4 }, { 52078, 10, -4 }, { 7589, 10, -3 }, { 3106, 10, -3 }, { 52021, 10, -4 }, { 155869, 10, -4 }, { 187245, 10, -4 }, { 154539, 10, -4 }, { 185988, 10, -4 } }, y { { 0, 10, 0 }, { -2635, 10, -2 }, { -835, 10, -2 }, { -258, 10, -1 }, { -2035, 10, -2 }, { -22, 10, 0 }, { -198, 10, -1 }, { -2215, 10, -2 }, { -415, 10, -2 }, { -2615, 10, -2 }, { -815, 10, -2 }, { -26, 10, 0 }, { -2015, 10, -2 }, { -2235, 10, -2 }, { -2, 10, 1 }, { -218, 10, -1 }, { -1815, 10, -2 }, { -298, 10, -1 }, { -3035, 10, -2 }, { -318, 10, -1 }, { -2015, 10, -2 }, { -32, 10, 0 }, { -3215, 10, -2 }, { -34, 10, 0 }, { -24, 10, 0 }, { -3635, 10, -2 }, { -3815, 10, -2 }, { -2615, 10, -2 }, { -1435, 10, -2 }, { -178, 10, -1 }, { -635, 10, -2 }, { -22, 10, 0 }, { -615, 10, -2 }, { -2, 10, 1 }, { -1615, 10, -2 }, { -1635, 10, -2 }, { -38, 10, -1 }, { -218, 10, -1 }, { -1635, 10, -2 }, { -1815, 10, -2 }, { -1235, 10, -2 }, { -178, 10, -1 }, { -78, 10, -1 }, { -198, 10, -1 }, { -835, 10, -2 }, { -2435, 10, -2 }, { -1235, 10, -2 }, { -2015, 10, -2 }, { -815, 10, -2 }, { -2215, 10, -2 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}, { -28, 10, 0 }, { -6328, 10, -4 }, { -3666, 10, -3 }, { -287935, 10, -4 }, { -268509, 10, -4 }, { -216503, 10, -4 }, { -221364, 10, -4 }, { -247702, 10, -4 }, { -238224, 10, -4 }, { -106474, 10, -4 }, { -87255, 10, -4 }, { -288705, 10, -4 }, { -283907, 10, -4 }, { -212939, 10, -4 }, { -233546, 10, -4 }, { -251908, 10, -4 }, { -236779, 10, -4 }, { -33138, 10, -4 }, { -57315, 10, -4 }, { -53862, 10, -4 }, { -3035, 10, -2 }, { -320769, 10, -4 }, { -3035, 10, -2 }, { -246536, 10, -4 }, { -2605, 10, -2 }, { -240464, 10, -4 }, { -253812, 10, -4 }, { -274754, 10, -4 }, { -262188, 10, -4 }, { -1356, 10, -2 }, { -330979, 10, -4 }, { -141947, 10, -4 }, { -325544, 10, -4 }, { -257985, 10, -4 }, { -274919, 10, -4 }, { -263023, 10, -4 }, { -274346, 10, -4 }, { -161039, 10, -4 }, { -358523, 10, -4 }, { -278702, 10, -4 }, { -3, 10, 1 }, { -213522, 10, -4 }, { -202848, 10, -4 }, { -265444, 10, -4 }, { -281732, 10, -4 }, { -315805, 10, -4 }, { -321902, 10, -4 }, { -343739, 10, -4 }, { -324292, 10, -4 }, { -343213, 10, -4 }, { -330665, 10, -4 }, { -374816, 10, -4 }, { -346765, 10, -4 }, { -232015, 10, -4 }, { -219499, 10, -4 }, { -308635, 10, -4 }, { -3, 10, 1 }, { -237822, 10, -4 }, { -216879, 10, -4 }, { -275543, 10, -4 }, { -260845, 10, -4 }, { -33872, 10, -3 }, { -338859, 10, -4 }, { -352147, 10, -4 }, { -371763, 10, -4 }, { -369271, 10, -4 }, { -346406, 10, -4 }, { -393694, 10, -4 }, { -399278, 10, -4 }, { -233573, 10, -4 }, { -24441, 10, -3 }, { -270188, 10, -4 }, { -281044, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, 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, 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 { 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 49, 50, 50, 51, 51, 52, 52, 53, 53, 54, 54, 55, 56, 59, 59, 60, 60, 61, 61, 62, 62, 63, 64, 65, 65, 66, 66, 67, 67, 68, 68, 69, 70, 71, 71, 72, 72, 73, 74, 75, 75, 76, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 93, 94, 97, 97, 98, 98, 99, 100, 123, 123, 124, 124, 125, 125, 126, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142 }, aid2 { 47, 48, 49, 50, 53, 54, 59, 60, 103, 104, 109, 110, 55, 65, 56, 66, 55, 67, 56, 68, 57, 71, 58, 72, 57, 75, 58, 76, 61, 77, 62, 78, 63, 73, 64, 74, 69, 81, 70, 82, 57, 58, 79, 83, 80, 84, 64, 69, 63, 70, 79, 80, 73, 85, 74, 86, 81, 85, 82, 86, 87, 88, 77, 89, 78, 90, 88, 87, 83, 89, 84, 90, 91, 92, 92, 91, 93, 94, 97, 98, 95, 96, 96, 95, 99, 100, 101, 102, 94, 96, 95, 99, 102, 100, 101, 101, 102, 127, 129, 128, 130, 131, 133, 132, 134, 135, 136, 139, 140, 137, 138, 141, 142, 143, 144, 145, 146, 143, 144, 145, 146 } } } } } }, 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 { 726, 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 28 }, { 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 12 }, { 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 '00000371F07C3E00000000000000000000001830000183060C183060 C183060C000000015400001A00000000000E04A09802320EC0000400880220D208000208002020 000888010688880D26368C311A823822A5E0110AA807C8E8FC8FE000030000104000C000060000 208001000008000000'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/C134H72O28/c1-5-147-115(135)131-119(139)159-37-41 -9-13-47-49(33-41)155-29-21-144-20-28-154-48-14-10-42(34-50(48)156-30-22-145-1 9-27-153-47)38-160-120(140)132(116(136)148-6-2)124-100-72-60-54-55-59-53-56(60 )66-80(72)112-98-96-108-82-70-58-62-61-57-67-77-85-69(57)81-73(62)102-90-68(58 )78(86(70)114(96)130(112,124)132)104(124)92-88(100)64(54)76-83-65(55)79-71(59) 99-87-63(53)75-84(66)110(98)128-105(75)93-89(67)101(74(61)82)126(108,128)134(1 28,118(138)150-8-4)122(142)162-40-44-12-16-46-52(36-44)158-32-24-146-23-31-157 -51-35-43(11-15-45(51)151-25-17-143-18-26-152-46)39-161-121(141)133(117(137)14 9-7-3)125(102)107(81)95-97(109(83)127(125,133)106(76)94(90)92)111(79)129(131,1 13(85)95)123(99,131)103(77)91(87)93/h9-16,33-36H,5-8,17-32,37-40H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FBWUYTZTYALVAB-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 { 103, 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 "2129.42436647" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C134H72O28" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "2130.0" }, { 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)C12C(=O)OCC3=CC4=C(C=C3)OCCOCCOC5=C(C=CC(=C5)COC(= O)C6(C78C69C3=C5C6=C%10C%11=C%12C%13=C%14C%15=C%11C%11=C%16C%17=C%18C%19=C%20C 11C22C%18=C%18C%16=C%16C%21=C%22C%18=C2C2=C%18C%22=C%22C%23=C%24C3=C%22C%21=C5 C%163C%11%10C3(C(=O)OCC3=CC5=C(C=C3)OCCOCCOC3=C(C=C(COC(=O)C%10(C%11%16C%10%10 C%21=C%22C%25=C%11C%14=C(C%19=C%15%17)C%16=C%20C%11=C1C2=C1C%18=C%23C(=C%21C1= C%10%11)C(=C%247)C%22=C8C(=C%13%25)C%12=C96)C(=O)OCC)C=C3)OCCOCCO5)C(=O)OCC)C( =O)OCC)OCCOCCO4" }, { 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)C12C(=O)OCC3=CC4=C(C=C3)OCCOCCOC5=C(C=CC(=C5)COC(= O)C6(C78C69C3=C5C6=C%10C%11=C%12C%13=C%14C%15=C%11C%11=C%16C%17=C%18C%19=C%20C 11C22C%18=C%18C%16=C%16C%21=C%22C%18=C2C2=C%18C%22=C%22C%23=C%24C3=C%22C%21=C5 C%163C%11%10C3(C(=O)OCC3=CC5=C(C=C3)OCCOCCOC3=C(C=C(COC(=O)C%10(C%11%16C%10%10 C%21=C%22C%25=C%11C%14=C(C%19=C%15%17)C%16=C%20C%11=C1C2=C1C%18=C%23C(=C%21C1= C%10%11)C(=C%247)C%22=C8C(=C%13%25)C%12=C96)C(=O)OCC)C=C3)OCCOCCO5)C(=O)OCC)C( =O)OCC)OCCOCCO4" }, { 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 { 321, 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 "2128.42101164" } }, count { heavy-atom 162, atom-chiral 12, atom-chiral-def 0, atom-chiral-undef 12, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }