PC-Compounds ::= { { id { id cid 46891923 }, 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, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262 }, element { o, o, o, o, o, o, o, o, n, n, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 17, 18, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 41, 42, 43, 44, 44, 45, 45, 46, 46, 47, 47, 49, 49, 50, 50, 51, 51, 52, 53, 54, 55, 56, 57, 57, 58, 63, 64, 65, 65, 66, 66, 67, 68, 69, 69, 70, 71, 71, 72, 73, 74, 75, 76, 77, 77, 78, 78, 79, 80, 83, 83, 83, 84, 84, 84, 85, 85, 85, 86, 86, 86, 87, 87, 87, 88, 88, 88, 89, 89, 89, 90, 90, 90, 91, 91, 91, 92, 92, 92, 93, 93, 93, 94, 94, 94, 95, 95, 95, 96, 96, 96, 97, 97, 98, 98, 99, 99, 100, 100, 101, 101, 102, 102, 103, 103, 104, 104, 105, 105, 106, 106, 107, 108, 109, 109, 110, 110, 111, 111, 112, 112, 113, 113, 114, 114, 115, 115, 116, 116, 119, 119, 120, 120, 121, 122, 125, 126, 127, 127, 128, 128, 129, 129, 131, 131, 132, 133, 134, 134, 135, 135, 136, 136, 137, 138, 138, 139, 139, 140, 140, 141, 141, 142, 143, 143, 144, 144, 145, 145, 146, 146, 147, 147, 148, 148, 149, 149, 150, 150, 151, 152, 153, 153, 153, 154, 154, 154, 155, 155, 155, 156, 156, 156, 157, 157, 157, 158, 158, 158, 159, 159, 159, 160, 160, 160, 161, 161, 161, 162, 162, 162, 163, 163, 163, 164, 164, 164, 165, 165, 165, 166, 166, 166, 167, 167, 167, 168, 168, 168 }, aid2 { 59, 83, 60, 84, 61, 85, 62, 86, 59, 60, 61, 62, 117, 124, 213, 117, 123, 118, 123, 118, 125, 124, 126, 125, 130, 214, 126, 132, 130, 132, 19, 21, 23, 27, 20, 22, 24, 28, 21, 25, 29, 22, 26, 30, 59, 61, 60, 62, 31, 33, 32, 34, 31, 44, 32, 45, 35, 37, 36, 38, 42, 49, 43, 50, 46, 47, 39, 41, 40, 41, 39, 51, 40, 52, 42, 53, 43, 54, 40, 48, 65, 66, 55, 63, 56, 64, 48, 57, 48, 58, 55, 67, 56, 68, 52, 53, 54, 69, 70, 73, 74, 58, 63, 64, 71, 72, 67, 75, 68, 76, 77, 78, 70, 75, 76, 72, 73, 74, 80, 81, 79, 79, 80, 82, 81, 82, 82, 81, 87, 88, 89, 90, 91, 92, 93, 169, 170, 94, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 95, 191, 192, 96, 193, 194, 97, 195, 196, 98, 197, 198, 99, 101, 100, 102, 103, 199, 104, 200, 105, 201, 106, 202, 107, 109, 108, 110, 107, 203, 108, 204, 205, 206, 111, 113, 112, 114, 116, 117, 115, 118, 120, 207, 119, 208, 121, 123, 122, 124, 121, 209, 122, 210, 211, 212, 127, 128, 129, 131, 133, 134, 130, 135, 136, 215, 133, 138, 139, 140, 137, 141, 137, 216, 217, 142, 218, 142, 219, 143, 144, 145, 146, 220, 147, 221, 148, 222, 149, 223, 150, 224, 151, 153, 151, 154, 152, 155, 152, 156, 225, 226, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262 }, order { single, single, single, single, single, single, single, single, double, double, double, double, single, single, single, double, single, single, double, double, single, double, 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, double, single, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, double, double, single, double, double, single, single, single, single, single, single, double, double, single, double, double, double, 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, 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, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, double, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 19, top 21, bottom 23, below 27, parity any, type tetrahedral }, tetrahedral { center 18, above 20, top 22, bottom 24, below 28, parity any, type tetrahedral }, tetrahedral { center 19, above 17, top 21, bottom 25, below 29, parity any, type tetrahedral }, tetrahedral { center 20, above 18, top 22, bottom 26, below 30, parity any, type tetrahedral }, tetrahedral { center 21, above 17, top 19, bottom 59, below 61, parity any, type tetrahedral }, tetrahedral { center 22, above 18, top 20, bottom 60, below 62, 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, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262 }, conformers { { x { { 9167, 10, -4 }, { 55, 10, -1 }, { 45833, 10, -4 }, { 825, 10, -2 }, { 275, 10, -2 }, { 77, 10, -1 }, { 64167, 10, -4 }, { 100833, 10, -4 }, { 89375, 10, -4 }, { 91667, 10, -4 }, { 61875, 10, -4 }, { 75625, 10, -4 }, { 70714, 10, -4 }, { 4125, 10, -3 }, { 9167, 10, -4 }, { 30556, 10, -4 }, { 35, 10, -1 }, { 18333, 10, -4 }, { 385, 10, -2 }, { 55, 10, -1 }, { 275, 10, -2 }, { 99, 10, -1 }, { 35, 10, -1 }, { 9167, 10, -4 }, { 55, 10, -2 }, { 45833, 10, -4 }, { 25, 10, -1 }, { 275, 10, -2 }, { 45833, 10, -4 }, { 64167, 10, -4 }, { 5, 10, -1 }, { 6875, 10, -4 }, { 35, 10, -1 }, { 20625, 10, -4 }, { 25, 10, -1 }, { 48125, 10, -4 }, { 55, 10, -1 }, { 34375, 10, -4 }, { 25, 10, -1 }, { 165, 10, -2 }, { 275, 10, -2 }, { 605, 10, -2 }, { 75625, 10, -4 }, { 165, 10, -2 }, { 61875, 10, -4 }, { 5, 10, -1 }, { 55, 10, -2 }, { 5, 10, -1 }, { 64167, 10, -4 }, { 89375, 10, -4 }, { 55, 10, -1 }, { 495, 10, -2 }, { 55, 10, -1 }, { 385, 10, -2 }, { 715, 10, -2 }, { 605, 10, -2 }, { 15, 10, -1 }, { 15, 10, -1 }, { 9167, 10, -4 }, { 825, 10, -2 }, { 275, 10, -2 }, { 91667, 10, -4 }, { 15, 10, -1 }, { 715, 10, -2 }, { 495, 10, -2 }, { 825, 10, -2 }, { 825, 10, -2 }, { 935, 10, -2 }, { 45, 10, -1 }, { 45, 10, -1 }, { 75, 10, -1 }, { 75, 10, -1 }, { 75, 10, -1 }, { 65, 10, -1 }, { 45, 10, -1 }, { 85, 10, -1 }, { 85, 10, -1 }, { 95, 10, -1 }, { 85, 10, -1 }, { 65, 10, -1 }, { 65, 10, -1 }, { 95, 10, -1 }, { 11, 10, -1 }, { 275, 10, -2 }, { 33, 10, -1 }, { 103125, 10, -4 }, { 6875, 10, -4 }, { 20625, 10, -4 }, { 34375, 10, -4 }, { 11, 10, -1 }, { 33, 10, -1 }, { 55, 10, -1 }, { 48125, 10, -4 }, { 1045, 10, -2 }, { 18333, 10, -4 }, { 105, 10, -1 }, { 1375, 10, -3 }, { 105, 10, -1 }, { 6875, 10, -4 }, { 95, 10, -1 }, { 20625, 10, -4 }, { 105, 10, -1 }, { 6111, 10, -4 }, { 935, 10, -2 }, { 18333, 10, -4 }, { 1045, 10, -2 }, { 7857, 10, -4 }, { 100833, 10, -4 }, { 91667, 10, -4 }, { 825, 10, -2 }, { 103125, 10, -4 }, { 825, 10, -2 }, { 86429, 10, -4 }, { 100833, 10, -4 }, { 77, 10, -1 }, { 103889, 10, -4 }, { 9625, 10, -3 }, { 55, 10, -1 }, { 99, 10, -1 }, { 100833, 10, -4 }, { 103125, 10, -4 }, { 102143, 10, -4 }, { 89375, 10, -4 }, { 67222, 10, -4 }, { 55, 10, -1 }, { 825, 10, -2 }, { 6875, 10, -3 }, { 1375, 10, -3 }, { 61875, 10, -4 }, { 34375, 10, -4 }, { 75625, 10, -4 }, { 23571, 10, -4 }, { 275, 10, -2 }, { 11, 10, -1 }, { 42778, 10, -4 }, { 55, 10, -1 }, { 55, 10, -1 }, { 4125, 10, -3 }, { 20625, 10, -4 }, { 6875, 10, -4 }, { 39286, 10, -4 }, { 33, 10, -1 }, { 825, 10, -2 }, { 275, 10, -2 }, { 64167, 10, -4 }, { 45833, 10, -4 }, { 825, 10, -2 }, { 275, 10, -2 }, { 9625, 10, -3 }, { 6875, 10, -3 }, { 55, 10, -1 }, { 77, 10, -1 }, { 91667, 10, -4 }, { 18333, 10, -4 }, { 99, 10, -1 }, { 55, 10, -1 }, { 64167, 10, -4 }, { 825, 10, -2 }, { 100833, 10, -4 }, { 9167, 10, 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79444, 10, -4 }, { 48125, 10, -4 }, { 90877, 10, -4 }, { 40418, 10, -4 }, { 59247, 10, -4 }, { 56844, 10, -4 }, { 20131, 10, -4 }, { 46962, 10, -4 }, { 94805, 10, -4 }, { 4194, 10, -3 }, { 54793, 10, -4 }, { 32759, 10, -4 }, { 55386, 10, -4 }, { 73827, 10, -4 }, { 54371, 10, -4 }, { 51922, 10, -4 }, { 73962, 10, -4 }, { 67744, 10, -4 }, { 77196, 10, -4 }, { 97256, 10, -4 }, { 86225, 10, -4 }, { 106532, 10, -4 }, { 115442, 10, -4 }, { -5088, 10, -4 }, { 2633, 10, -4 }, { 23422, 10, -4 }, { 13527, 10, -4 }, { 34616, 10, -4 }, { 41473, 10, -4 }, { 3852, 10, -3 }, { 59704, 10, -4 }, { 53147, 10, -4 }, { 66058, 10, -4 }, { 63201, 10, -4 }, { 85192, 10, -4 }, { 7631, 10, -3 }, { 80703, 10, -4 }, { 102439, 10, -4 }, { 87912, 10, -4 }, { 106928, 10, -4 }, { 118338, 10, -4 }, { 23459, 10, -4 }, { 23118, 10, -4 }, { 45291, 10, -4 }, { 33158, 10, -4 }, { 43448, 10, -4 }, { 63092, 10, -4 }, { 46735, 10, -4 }, { 65957, 10, -4 }, { 77015, 10, -4 } }, y { { -2435, 10, -2 }, { 0, 10, 0 }, { -238, 10, 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-252282, 10, -4 }, { -272899, 10, -4 }, { -102843, 10, -4 }, { -85737, 10, -4 }, { -280333, 10, -4 }, { -298857, 10, -4 }, { -286667, 10, -4 }, { -288894, 10, -4 }, { -295328, 10, -4 }, { -274106, 10, -4 }, { -291325, 10, -4 }, { -286266, 10, -4 }, { -264675, 10, -4 }, { -33521, 10, -4 }, { -55596, 10, -4 }, { -53479, 10, -4 }, { -46082, 10, -4 }, { -56496, 10, -4 }, { -36918, 10, -4 }, { -51871, 10, -4 }, { -45314, 10, -4 }, { -24129, 10, -4 }, { -292255, 10, -4 }, { -270146, 10, -4 }, { -12877, 10, -3 }, { -122238, 10, -4 }, { -288881, 10, -4 }, { -304635, 10, -4 }, { -145703, 10, -4 }, { -138238, 10, -4 }, { -340621, 10, -4 }, { -177846, 10, -4 }, { -339539, 10, -4 }, { -178167, 10, -4 }, { -365822, 10, -4 }, { -203086, 10, -4 }, { -398931, 10, -4 }, { -237098, 10, -4 }, { -384501, 10, -4 }, { -236039, 10, -4 }, { -262233, 10, -4 }, { -416551, 10, -4 }, { -293106, 10, -4 }, { -379374, 10, -4 }, { -358, 10, -1 }, { -34, 10, 0 }, { -34514, 10, -3 }, { -357734, 10, -4 }, { -395095, 10, -4 }, { -419848, 10, -4 }, { -477173, 10, -4 }, { -448639, 10, -4 }, { -47178, 10, -3 }, { -477388, 10, -4 }, { -412571, 10, -4 }, { -406657, 10, -4 }, { -537176, 10, -4 }, { -455356, 10, -4 }, { -527755, 10, -4 }, { -549796, 10, -4 }, { -552245, 10, -4 }, { -538195, 10, -4 }, { -558256, 10, -4 }, { -548805, 10, -4 }, { -547198, 10, -4 }, { -556109, 10, -4 }, { -535802, 10, -4 }, { -536967, 10, -4 }, { -557755, 10, -4 }, { -550033, 10, -4 }, { -548616, 10, -4 }, { -555473, 10, -4 }, { -534384, 10, -4 }, { -551871, 10, -4 }, { -545314, 10, -4 }, { -524129, 10, -4 }, { -449076, 10, -4 }, { -471067, 10, -4 }, { -473924, 10, -4 }, { -449328, 10, -4 }, { -471064, 10, -4 }, { -466672, 10, -4 }, { -463803, 10, -4 }, { -475213, 10, -4 }, { -456197, 10, -4 }, { -446743, 10, -4 }, { -468916, 10, -4 }, { -469257, 10, -4 }, { -455323, 10, -4 }, { -474967, 10, -4 }, { -464677, 10, -4 }, { -467582, 10, -4 }, { -47864, 10, -3 }, { -459418, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, 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, 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, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 41, 42, 43, 44, 44, 45, 45, 46, 46, 47, 47, 49, 49, 50, 50, 51, 51, 52, 53, 54, 55, 56, 57, 57, 58, 63, 64, 65, 65, 66, 66, 67, 68, 69, 69, 70, 71, 71, 72, 73, 74, 75, 76, 77, 77, 78, 78, 79, 80, 97, 97, 98, 98, 99, 100, 101, 102, 103, 104, 105, 106, 109, 109, 110, 110, 111, 111, 112, 113, 114, 115, 116, 116, 119, 120, 125, 127, 127, 128, 128, 129, 129, 131, 133, 134, 135, 136, 138, 139, 140, 140, 141, 141, 143, 144, 145, 146, 147, 148, 149, 150 }, aid2 { 117, 124, 117, 123, 118, 123, 118, 125, 124, 126, 125, 130, 126, 132, 130, 132, 27, 28, 29, 30, 61, 62, 31, 33, 32, 34, 31, 44, 32, 45, 35, 37, 36, 38, 42, 49, 43, 50, 46, 47, 39, 41, 40, 41, 39, 51, 40, 52, 42, 53, 43, 54, 40, 48, 65, 66, 55, 63, 56, 64, 48, 57, 48, 58, 55, 67, 56, 68, 52, 53, 54, 69, 70, 73, 74, 58, 63, 64, 71, 72, 67, 75, 68, 76, 77, 78, 70, 75, 76, 72, 73, 74, 80, 81, 79, 79, 80, 82, 81, 82, 82, 81, 99, 101, 100, 102, 103, 104, 105, 106, 107, 108, 107, 108, 111, 113, 112, 114, 116, 117, 115, 120, 119, 121, 122, 124, 121, 122, 127, 129, 131, 133, 134, 130, 135, 136, 138, 139, 137, 137, 142, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 151, 152, 152 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 855, 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 "2021.05.07" }, value ival 14 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371F07FFC000000000000000000000018300001E3C78F103060 C183000000005801FE00001E00100000000E44A19B0233B8DEC99400A80222F26C00828029A100 A00999212044988828F6C899918620086DA002C8C82798C8F08FC0000200001000008000040000 200001000008000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C152H94N8O8/c1-141(2,3)57-45-55(46-58(49-57)142(4 ,5)6)63-35-23-39-67-71(63)136-158-131(67)156-134-69-61-33-21-37-65(69)129(154- 134)153-133-70-62(34-22-38-66(70)130(155-133)157-135-72-64(36-24-40-68(72)132( 159-135)160-136)56-47-59(143(7,8)9)50-60(48-56)144(10,11)12)54-32-20-28-52(44- 54)30-26-42-166-138(162)152(140(164)168-146(16,17)18)148-122-108-93-78-73-74-7 9-81-82-80(74)95(93)116(122)118-97(82)99-98-96(81)117-115-94(79)92-77(73)75-76 (78)86-84-83-85(75)102-107(92)121(115)147-125-111(102)90(83)87-88-91(84)112(10 3(86)108)126(148)120-101(88)89-100(87)119(125)127-113-104(89)114-106(110(99)12 4(118)150(148,152)128(114)120)105(113)109(98)123(117)149(127,147)151(147,139(1 63)167-145(13,14)15)137(161)165-41-25-29-51-27-19-31-53(61)43-51/h19-24,27-28, 31-40,43-50H,25-26,29-30,41-42H2,1-18H3,(H2,153,154,155,156,157,158,159,160)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LYBCKEJTFFCPKU-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 367, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "2159.72281682" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C152H94N8O8" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "2160.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C)C1=CC(=CC(=C1)C2=C3C(=CC=C2)C4=NC5=C6C(=C(N5)N=C7C 8=C9C=CC=C8C(=N7)N=C1C2=C(C=CC=C2C2=CC=CC(=C2)CCCOC(=O)C2(C57C22C8=C%10C%11=C% 12C%13=C%14C%15=C%16C%17=C%14C%14=C%18C%19=C%20C%21=C%22C(=C%23C5=C(C%16=C%23C %21=C%17%19)C8=C%15%11)C5=C8C%22=C%11C%20%15C%16(C%18=C%17C%14=C%13C%13=C%12C% 12=C%10C%10=C2C(=C75)C2=C8C5=C%11C%16=C7C%17=C%13C8=C%12C%10=C2C5=C87)C%15(C(= O)OCCCC2=CC9=CC=C2)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=NC3=N4)N1)C=CC=C6C1=CC(=CC (=C1)C(C)(C)C)C(C)(C)C)C(C)(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C)C1=CC(=CC(=C1)C2=C3C(=CC=C2)C4=NC5=C6C(=C(N5)N=C7C 8=C9C=CC=C8C(=N7)N=C1C2=C(C=CC=C2C2=CC=CC(=C2)CCCOC(=O)C2(C57C22C8=C%10C%11=C% 12C%13=C%14C%15=C%16C%17=C%14C%14=C%18C%19=C%20C%21=C%22C(=C%23C5=C(C%16=C%23C %21=C%17%19)C8=C%15%11)C5=C8C%22=C%11C%20%15C%16(C%18=C%17C%14=C%13C%13=C%12C% 12=C%10C%10=C2C(=C75)C2=C8C5=C%11C%16=C7C%17=C%13C8=C%12C%10=C2C5=C87)C%15(C(= O)OCCCC2=CC9=CC=C2)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=NC3=N4)N1)C=CC=C6C1=CC(=CC (=C1)C(C)(C)C)C(C)(C)C)C(C)(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 "2021.05.07" }, value fval { 214, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "2158.71946199" } }, count { heavy-atom 168, atom-chiral 6, atom-chiral-def 0, atom-chiral-undef 6, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }