PC-Compounds ::= { { id { id cid 46895835 }, 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, 10, 11, 11, 12, 12, 13, 13, 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, 31, 32, 33, 34, 35, 36, 37, 37, 38, 38, 39, 40, 41, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 50, 55, 55, 56, 56, 57, 58, 59, 60, 61, 62, 63, 63, 64, 64, 65, 66, 67, 68, 69, 69, 70, 70, 71, 72, 73, 73, 74, 74, 75, 76, 77, 78, 79, 80, 81, 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, 128, 129, 129, 130, 130, 131, 132, 133, 133, 134, 134, 135, 135, 136, 136, 137, 137, 138, 138, 139, 140, 141, 141, 142, 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 { 51, 83, 52, 84, 53, 85, 54, 86, 51, 52, 53, 54, 117, 123, 213, 118, 124, 214, 117, 125, 118, 126, 123, 127, 124, 128, 125, 128, 126, 127, 19, 21, 23, 25, 20, 22, 24, 26, 21, 27, 29, 22, 28, 30, 51, 53, 52, 54, 33, 35, 34, 36, 31, 37, 32, 38, 35, 43, 36, 44, 39, 45, 40, 46, 32, 34, 33, 41, 42, 47, 48, 39, 42, 40, 41, 55, 56, 49, 50, 57, 65, 58, 66, 57, 59, 58, 60, 49, 63, 50, 64, 61, 62, 59, 62, 60, 61, 69, 70, 73, 74, 67, 68, 65, 67, 66, 68, 71, 72, 75, 76, 71, 77, 72, 78, 79, 80, 76, 77, 75, 78, 79, 80, 81, 82, 82, 81, 82, 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, 115, 117, 116, 118, 119, 207, 120, 208, 121, 123, 122, 124, 121, 209, 122, 210, 211, 212, 129, 130, 131, 132, 132, 133, 131, 134, 135, 136, 137, 215, 138, 216, 140, 141, 139, 142, 139, 217, 140, 218, 219, 220, 143, 144, 145, 146, 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, single, single, single, double, single, single, double, double, single, single, double, double, single, single, double, 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, double, single, double, double, single, double, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, double, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, double, 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, 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, single, double, double, single, single, double, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, 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 25, parity any, type tetrahedral }, tetrahedral { center 18, above 20, top 22, bottom 24, below 26, parity any, type tetrahedral }, tetrahedral { center 19, above 17, top 21, bottom 27, below 29, parity any, type tetrahedral }, tetrahedral { center 20, above 18, top 22, bottom 28, below 30, parity any, type tetrahedral }, tetrahedral { center 21, above 17, top 19, bottom 51, below 53, parity any, type tetrahedral }, tetrahedral { center 22, above 18, top 20, bottom 52, below 54, 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 { { 6, 10, 0 }, { 75, 10, -2 }, { 9, 10, 0 }, { 375, 10, -2 }, { 84, 10, -1 }, { 225, 10, -2 }, { 11, 10, 0 }, { 525, 10, -2 }, { 36, 10, -1 }, { 46667, 10, -4 }, { 6, 10, 0 }, { 73333, 10, -4 }, { 105, 10, -1 }, { 375, 10, -2 }, { 6, 10, 0 }, { 94286, 10, -4 }, { 2, 10, 0 }, { 27273, 10, -4 }, { 6, 10, 0 }, { 35, 10, -1 }, { 108, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { 49091, 10, -4 }, { 3, 10, 0 }, { 27273, 10, -4 }, { 5, 10, 0 }, { 55, 10, -1 }, { 7, 10, 0 }, { 45, 10, -1 }, { 375, 10, -2 }, { 18, 10, -1 }, { 225, 10, -2 }, { 42, 10, -1 }, { 75, 10, -2 }, { 49091, 10, -4 }, { 525, 10, -2 }, { 38182, 10, -4 }, { 825, 10, -2 }, { 38182, 10, -4 }, { 3, 10, 0 }, { 54, 10, -1 }, { 675, 10, -2 }, { 6, 10, 0 }, { 975, 10, -2 }, { 49091, 10, -4 }, { 6, 10, -1 }, { 6, 10, 0 }, { 5455, 10, -4 }, { 6, 10, 0 }, { 9, 10, 0 }, { 27273, 10, -4 }, { 1, 10, 1 }, { 38182, 10, -4 }, { 9, 10, 0 }, { 5, 10, -1 }, { 66, 10, -1 }, { 675, 10, -2 }, { 102, 10, -1 }, { 5455, 10, -4 }, { 5455, 10, -4 }, { 92727, 10, -4 }, { 16364, 10, -4 }, { 65, 10, -1 }, { 78, 10, -1 }, { 70909, 10, -4 }, { 16364, 10, -4 }, { 92727, 10, -4 }, { 70909, 10, -4 }, { 825, 10, -2 }, { 81818, 10, -4 }, { 92727, 10, -4 }, { 103636, 10, -4 }, { 16364, 10, -4 }, { 15, 10, -1 }, { 103636, 10, -4 }, { 70909, 10, -4 }, { 81818, 10, -4 }, { 81818, 10, -4 }, { 95, 10, -1 }, { 75, 10, -1 }, { 85, 10, -1 }, { 3, 10, 0 }, { 15, 10, -1 }, { 1125, 10, -2 }, { 45, 10, -1 }, { 12, 10, -1 }, { 36, 10, -1 }, { 6, 10, 0 }, { 8571, 10, -4 }, { 25714, 10, -4 }, { 42857, 10, -4 }, { 114, 10, -1 }, { 6, 10, 0 }, { 114545, 10, -4 }, { 12, 10, -1 }, { 114545, 10, -4 }, { 15, 10, -1 }, { 105, 10, -1 }, { 12, 10, -1 }, { 115, 10, -1 }, { 36, 10, -1 }, { 103636, 10, -4 }, { 8571, 10, -4 }, { 114545, 10, -4 }, { 25714, 10, -4 }, { 1125, 10, -2 }, { 225, 10, -2 }, { 975, 10, -2 }, { 75, 10, -2 }, { 75, 10, -1 }, { 6667, 10, -4 }, { 105, 10, -1 }, { 2, 10, 0 }, { 94286, 10, -4 }, { 2, 10, 0 }, { 77143, 10, -4 }, { 6667, 10, -4 }, { 111429, 10, -4 }, { 33333, 10, -4 }, { 108, 10, -1 }, { 1, 10, 0 }, { 84, 10, -1 }, { 33333, 10, -4 }, { 75, 10, -1 }, { 825, 10, -2 }, { 108, 10, -1 }, { 42857, 10, -4 }, { 84, 10, -1 }, { 975, 10, -2 }, { 111429, 10, -4 }, { 6, 10, 0 }, { 77143, 10, -4 }, { 86667, 10, -4 }, { 1125, 10, -2 }, { 525, 10, -2 }, { 675, 10, -2 }, { 86667, 10, -4 }, { 6, 10, 0 }, { 113333, 10, -4 }, { 1, 10, 1 }, { 46667, 10, -4 }, { 113333, 10, -4 }, { 1, 10, 1 }, { 73333, 10, -4 }, { 6, 10, 0 }, { 11, 10, 0 }, { 9, 10, 0 }, { 7, 10, 0 }, { 5, 10, 0 }, { 9, 10, 0 }, { 3, 10, 0 }, { 11, 10, 0 }, { 7, 10, 0 }, { 5, 10, 0 }, { 1, 10, 0 }, { 95, 10, -1 }, { 105, 10, -1 }, { 115, 10, -1 }, { 65, 10, -1 }, { 75, 10, -1 }, { 85, 10, -1 }, { 35, 10, -1 }, { 45, 10, -1 }, { 55, 10, -1 }, { 5, 10, -1 }, { 15, 10, -1 }, { 25, 10, -1 }, { 127641, 10, -4 }, { 118457, 10, -4 }, { 29714, 10, -4 }, { 58505, 10, -4 }, { 592, 10, -4 }, { 1733, 10, -4 }, { 23408, 10, -4 }, { 21439, 10, -4 }, { 40854, 10, -4 }, { 50561, 10, -4 }, { 53321, 10, -4 }, { 73819, 10, -4 }, { 66679, 10, -4 }, { -6041, 10, -4 }, { 3875, 10, -4 }, { 23184, 10, -4 }, { 12526, 10, -4 }, { 33565, 10, -4 }, { 38903, 10, -4 }, { 35771, 10, -4 }, { 56472, 10, -4 }, { 49944, 10, -4 }, { 127626, 10, -4 }, { 98672, 10, -4 }, { 67767, 10, -4 }, { 72616, 10, -4 }, { 127921, 10, -4 }, { 99199, 10, -4 }, { 6692, 10, -4 }, { -2867, 10, -4 }, { 90135, 10, -4 }, { -3154, 10, -4 }, { 130348, 10, -4 }, { 51062, 10, -4 }, { 129867, 10, -4 }, { 40297, 10, -4 }, { 115203, 10, -4 }, { 26291, 10, -4 }, { 90509, 10, -4 }, { 3228, 10, -3 }, { 126693, 10, -4 }, { 48674, 10, -4 }, { 111228, 10, -4 }, { 1539, 10, -4 }, { 45, 10, -1 }, { 3, 10, 0 }, { 91471, 10, -4 }, { 71789, 10, -4 }, { 81613, 10, -4 }, { 78823, 10, -4 }, { 59618, 10, -4 }, { 126663, 10, -4 }, { 128469, 10, -4 }, { 115039, 10, -4 }, { 87714, 10, -4 }, { 75334, 10, -4 }, { 84465, 10, -4 }, { 1806, 10, -3 }, { 82721, 10, -4 }, { 85791, 10, -4 }, { 107279, 10, -4 }, { 90311, 10, -4 }, { 100549, 10, -4 }, { 119689, 10, -4 }, { 100183, 10, -4 }, { 119005, 10, -4 }, { 129817, 10, -4 }, { 50212, 10, -4 }, { 60892, 10, -4 }, { 79788, 10, -4 }, { 6011, 10, -3 }, { 78722, 10, -4 }, { 8989, 10, -3 }, { 72062, 10, -4 }, { 93258, 10, -4 }, { 97938, 10, -4 }, { 22319, 10, -4 }, { 26354, 10, -4 }, { 47681, 10, -4 }, { 29938, 10, -4 }, { 42047, 10, -4 }, { 60062, 10, -4 }, { 39988, 10, -4 }, { 58194, 10, -4 }, { 70012, 10, -4 }, { -989, 10, -3 }, { 1277, 10, -4 }, { 1989, 10, -3 }, { 212, 10, -4 }, { 19108, 10, -4 }, { 29788, 10, -4 }, { 14333, 10, -4 }, { 36035, 10, -4 }, { 35667, 10, -4 } }, y { { 0, 10, 0 }, { -2235, 10, -2 }, { -835, 10, -2 }, { -218, 10, -1 }, { -4, 10, 0 }, { -2215, 10, -2 }, { -815, 10, -2 }, { -22, 10, 0 }, { -2815, 10, -2 }, { -4, 10, 1 }, { -278, 10, -1 }, { -3815, 10, -2 }, { -3, 10, 1 }, { -358, 10, -1 }, { -318, 10, -1 }, { -3415, 10, -2 }, { -635, 10, -2 }, { -158, 10, -1 }, { -615, 10, -2 }, { -18, 10, 0 }, { -435, 10, -2 }, { -178, 10, -1 }, { -835, 10, -2 }, { -1435, 10, -2 }, { -815, 10, -2 }, { -138, 10, -1 }, { -78, 10, -1 }, { -1815, 10, -2 }, { -8, 10, 0 }, { -1835, 10, -2 }, { -98, 10, -1 }, { -1215, 10, -2 }, { -1015, 10, -2 }, { -12, 10, 0 }, { -1035, 10, -2 }, { -1635, 10, -2 }, { -1, 10, 1 }, { -14, 10, 0 }, { -1015, 10, -2 }, { -16, 10, 0 }, { -118, 10, -1 }, { -1235, 10, -2 }, { -1035, 10, -2 }, { -2015, 10, -2 }, { -98, 10, -1 }, { -2035, 10, -2 }, { -1235, 10, -2 }, { -1615, 10, -2 }, { -1435, 10, -2 }, { -1415, 10, -2 }, { -215, 10, -2 }, { -198, 10, -1 }, { -58, 10, -1 }, { -2, 10, 1 }, { -12, 10, 0 }, { -1835, 10, -2 }, { -1215, 10, -2 }, { -2235, 10, -2 }, { -1235, 10, -2 }, { -2035, 10, -2 }, { -1635, 10, -2 }, { -1435, 10, -2 }, { -1415, 10, -2 }, { -178, 10, -1 }, { -118, 10, -1 }, { -198, 10, -1 }, { -1615, 10, -2 }, { -1635, 10, -2 }, { -138, 10, -1 }, { -2215, 10, -2 }, { -14, 10, 0 }, { -2035, 10, -2 }, { -1415, 10, -2 }, { -2015, 10, -2 }, { -1815, 10, -2 }, { -1615, 10, -2 }, { -158, 10, -1 }, { -2, 10, 1 }, { -16, 10, 0 }, { -1815, 10, -2 }, { -18, 10, 0 }, { -1835, 10, -2 }, { -235, 10, -2 }, { -2435, 10, -2 }, { -1, 10, 1 }, { -2415, 10, -2 }, { -435, 10, -2 }, { -415, 10, -2 }, { -38, 10, -1 }, { -2635, 10, -2 }, { -2615, 10, -2 }, { -258, 10, -1 }, { -1215, 10, -2 }, { -26, 10, 0 }, { -138, 10, -1 }, { -2835, 10, -2 }, { -158, 10, -1 }, { -3035, 10, -2 }, { -178, 10, -1 }, { -3235, 10, -2 }, { -18, 10, 0 }, { -3215, 10, -2 }, { -2015, 10, -2 }, { -3435, 10, -2 }, { -198, 10, -1 }, { -3415, 10, -2 }, { -22, 10, 0 }, { -3615, 10, -2 }, { -218, 10, -1 }, { -3635, 10, -2 }, { -238, 10, -1 }, { -3835, 10, -2 }, { -24, 10, 0 }, { -3815, 10, -2 }, { -2615, 10, -2 }, { -4015, 10, -2 }, { -2635, 10, -2 }, { -4035, 10, -2 }, { -258, 10, -1 }, { -398, 10, -1 }, { -2835, 10, -2 }, { -4235, 10, -2 }, { -28, 10, 0 }, { -378, 10, -1 }, { -298, 10, -1 }, { -3615, 10, -2 }, { -3235, 10, -2 }, { -338, 10, -1 }, { -32, 10, 0 }, { -358, 10, -1 }, { -338, 10, -1 }, { -34, 10, 0 }, { -3435, 10, -2 }, { -378, 10, -1 }, { -36, 10, 0 }, { -36, 10, 0 }, { -3635, 10, -2 }, { -398, 10, -1 }, { -3835, 10, -2 }, { -3835, 10, -2 }, { -38, 10, 0 }, { -38, 10, 0 }, { -4035, 10, -2 }, { -4, 10, 1 }, { -4015, 10, -2 }, { -4035, 10, -2 }, { -4215, 10, -2 }, { -4235, 10, -2 }, { -42, 10, 0 }, { -418, 10, -1 }, { -4435, 10, -2 }, { -4415, 10, -2 }, { -4415, 10, -2 }, { -44, 10, 0 }, { -438, 10, -1 }, { -4435, 10, -2 }, { -4615, 10, -2 }, { -458, 10, -1 }, { -46, 10, 0 }, { -458, 10, -1 }, { -46, 10, 0 }, { -4635, 10, -2 }, { -46, 10, 0 }, { -4635, 10, -2 }, { -4615, 10, -2 }, { -4635, 10, -2 }, { -4615, 10, -2 }, { -458, 10, -1 }, { -102513, 10, -4 }, { -85855, 10, -4 }, { -240112, 10, -4 }, { -234208, 10, -4 }, { -33232, 10, -4 }, { -54908, 10, -4 }, { -53768, 10, -4 }, { -46354, 10, -4 }, { -56061, 10, -4 }, { -36646, 10, -4 }, { -51819, 10, -4 }, { -44679, 10, -4 }, { -24181, 10, -4 }, { -258803, 10, -4 }, { -278112, 10, -4 }, { -268197, 10, -4 }, { -26935, 10, -3 }, { -274689, 10, -4 }, { -25365, 10, -3 }, { -271614, 10, -4 }, { -265086, 10, -4 }, { -244386, 10, -4 }, { -128565, 10, -4 }, { -122288, 10, -4 }, { -273238, 10, -4 }, { -251258, 10, -4 }, { -145527, 10, -4 }, { -138254, 10, -4 }, { -269099, 10, -4 }, { -287312, 10, -4 }, { -174178, 10, -4 }, { -321065, 10, -4 }, { -180035, 10, -4 }, { -318547, 10, -4 }, { -198905, 10, -4 }, { -346287, 10, -4 }, { -235108, 10, -4 }, { -376373, 10, -4 }, { -245057, 10, -4 }, { -372293, 10, -4 }, { -256396, 10, -4 }, { -398471, 10, -4 }, { -298505, 10, -4 }, { -436306, 10, -4 }, { -3015, 10, -2 }, { -4215, 10, -2 }, { -349001, 10, -4 }, { -374229, 10, -4 }, { -369534, 10, -4 }, { -411193, 10, -4 }, { -398844, 10, -4 }, { -391108, 10, -4 }, { -400956, 10, -4 }, { -403067, 10, -4 }, { -396136, 10, -4 }, { -404173, 10, -4 }, { -457816, 10, -4 }, { -451144, 10, -4 }, { -452291, 10, -4 }, { -473779, 10, -4 }, { -470709, 10, -4 }, { -453549, 10, -4 }, { -472689, 10, -4 }, { -462451, 10, -4 }, { -464005, 10, -4 }, { -474817, 10, -4 }, { -455995, 10, -4 }, { -453892, 10, -4 }, { -472788, 10, -4 }, { -462108, 10, -4 }, { -463723, 10, -4 }, { -47489, 10, -3 }, { -456277, 10, -4 }, { -471758, 10, -4 }, { -476437, 10, -4 }, { -455242, 10, -4 }, { -451354, 10, -4 }, { -472681, 10, -4 }, { -468646, 10, -4 }, { -460547, 10, -4 }, { -478562, 10, -4 }, { -466453, 10, -4 }, { -464694, 10, -4 }, { -476512, 10, -4 }, { -458306, 10, -4 }, { -459777, 10, -4 }, { -47839, 10, -3 }, { -467223, 10, -4 }, { -465608, 10, -4 }, { -476288, 10, -4 }, { -457392, 10, -4 }, { -469035, 10, -4 }, { -468667, 10, -4 }, { -446965, 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, 31, 32, 33, 34, 35, 36, 37, 37, 38, 38, 39, 40, 41, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 50, 55, 55, 56, 56, 57, 58, 59, 60, 61, 62, 63, 63, 64, 64, 65, 66, 67, 68, 69, 69, 70, 70, 71, 72, 73, 73, 74, 74, 75, 76, 77, 78, 79, 80, 81, 97, 97, 98, 98, 99, 100, 101, 102, 103, 104, 105, 106, 109, 109, 110, 110, 111, 111, 112, 112, 113, 114, 115, 115, 116, 116, 119, 120, 129, 129, 130, 130, 131, 132, 133, 134, 135, 136, 137, 138, 141, 141, 142, 142, 143, 144, 145, 146, 147, 148, 149, 150 }, aid2 { 117, 123, 118, 124, 117, 125, 118, 126, 123, 127, 124, 128, 125, 128, 126, 127, 25, 26, 29, 30, 53, 54, 33, 35, 34, 36, 31, 37, 32, 38, 35, 43, 36, 44, 39, 45, 40, 46, 32, 34, 33, 41, 42, 47, 48, 39, 42, 40, 41, 55, 56, 49, 50, 57, 65, 58, 66, 57, 59, 58, 60, 49, 63, 50, 64, 61, 62, 59, 62, 60, 61, 69, 70, 73, 74, 67, 68, 65, 67, 66, 68, 71, 72, 75, 76, 71, 77, 72, 78, 79, 80, 76, 77, 75, 78, 79, 80, 81, 82, 82, 81, 82, 99, 101, 100, 102, 103, 104, 105, 106, 107, 108, 107, 108, 111, 113, 112, 114, 115, 117, 116, 118, 119, 120, 121, 123, 122, 124, 121, 122, 132, 133, 131, 134, 135, 136, 137, 138, 140, 139, 139, 140, 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 { 806, 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 '00000371F07FFC000000000000000000000018300001E3C58B103060 C183040000005801FE00001E00100000000E44A19B0233B8DEC99400A80222F26C00828029A100 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)135-157-129-65-37-21-33-61-53-31-19-27-51(43-53)29-2 5-41-165-137(161)151(139(163)167-145(13,14)15)147-121-107-97-83-77-76-74-73-75 -78-82-88-93-101-91(82)95-85(75)89(79(74)83)103(107)109(95)125(147)119(101)127 -115-106(93)114-112-100(88)98-84(78)80(73)90-86(76)96-92-81(77)87-94-102(92)12 0-126-110(96)104(90)108(98)122(112)148(126)150(124(114)118(115)117-116(128(120 )150)105(94)113(111(121)99(87)97)123(117)149(127,147)151)152(148,140(164)168-1 46(16,17)18)138(162)166-42-26-30-52-28-20-32-54(44-52)62-34-22-38-66-70(62)133 (155-131(67)159-135)154-130(66)158-136-72-64(36-24-40-68(72)132(160-136)156-13 4(153-129)69(61)65)56-47-59(143(7,8)9)50-60(48-56)144(10,11)12/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 "YTQJITYKIKYUFV-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 { 301, 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=C6C7=C(N5)N=C8C 9=C(C=CC=C9C(=N8)N=C1C2=C(C=CC=C2C2=CC=CC(=C2)CCCOC(=O)C2(C58C22C9=C%10C%11=C% 12C9=C9C%13=C%14C%15=C%16C%17=C%18C%19=C%20C%17=C%14C9=C2C%20=C5C2=C%19C5=C9C2 =C2C8=C%10C8=C2C2=C%10C%14=C8C%11=C8C%14=C%11C%14=C%17C(=C%16C%16=C%18C5=C5C%1 6=C%17C%11=C%10C55C92C5(C(=O)OCCCC2=CC(=CC=C2)C6=CC=C7)C(=O)OC(C)(C)C)C%15=C2C %14=C8C%12=C2%13)C(=O)OC(C)(C)C)C(=NC3=N4)N1)C1=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=C6C7=C(N5)N=C8C 9=C(C=CC=C9C(=N8)N=C1C2=C(C=CC=C2C2=CC=CC(=C2)CCCOC(=O)C2(C58C22C9=C%10C%11=C% 12C9=C9C%13=C%14C%15=C%16C%17=C%18C%19=C%20C%17=C%14C9=C2C%20=C5C2=C%19C5=C9C2 =C2C8=C%10C8=C2C2=C%10C%14=C8C%11=C8C%14=C%11C%14=C%17C(=C%16C%16=C%18C5=C5C%1 6=C%17C%11=C%10C55C92C5(C(=O)OCCCC2=CC(=CC=C2)C6=CC=C7)C(=O)OC(C)(C)C)C%15=C2C %14=C8C%12=C2%13)C(=O)OC(C)(C)C)C(=NC3=N4)N1)C1=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 } } }