PC-Compounds ::= { { id { id cid 16186449 }, 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, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277 }, element { s, s, s, s, s, s, s, s, p, p, p, p, p, p, p, p, 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, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 3, 4, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 37, 38, 39, 40, 40, 41, 42, 43, 44, 45, 46, 48, 48, 49, 50, 51, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 61, 61, 62, 62, 62, 63, 63, 63, 64, 64, 64, 65, 65, 65, 66, 66, 66, 67, 67, 67, 68, 68, 68, 69, 69, 69, 70, 70, 71, 71, 72, 72, 73, 73, 74, 74, 75, 75, 76, 76, 77, 77, 78, 78, 78, 79, 79, 79, 80, 80, 80, 81, 81, 81, 82, 82, 82, 83, 83, 83, 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, 93, 93, 94, 94, 95, 95, 95, 96, 96, 97, 97, 98, 98, 98, 99, 99, 99, 100, 100, 100, 101, 101, 101, 102, 102, 102, 103, 103, 103, 104, 105, 106, 107, 108, 109, 109, 110, 110, 110, 111, 111, 112, 112, 112, 113, 114, 114, 114, 115, 116, 116, 117, 117, 118, 118, 119, 119, 120, 120, 121, 121, 122, 122, 123, 123, 123, 124, 124, 125, 125, 125, 126, 127, 127, 127, 128, 128, 129, 129, 129, 130, 131, 131, 132, 132, 133, 133, 134, 134, 135, 135, 136, 136, 137, 137, 143, 143, 145, 145, 147, 147, 148, 148, 149, 149, 150, 150, 151, 151, 152, 152, 153, 153, 154, 154, 163, 163, 165, 165, 167, 167 }, aid2 { 9, 239, 10, 11, 12, 13, 14, 15, 16, 24, 31, 47, 25, 30, 42, 26, 34, 43, 27, 32, 44, 28, 36, 45, 29, 35, 46, 33, 41, 49, 38, 39, 50, 92, 104, 93, 105, 94, 106, 96, 107, 97, 108, 109, 113, 111, 115, 88, 89, 90, 91, 95, 103, 116, 117, 118, 110, 119, 120, 121, 124, 126, 122, 123, 127, 130, 131, 240, 241, 242, 244, 247, 128, 251, 254, 255, 132, 256, 138, 139, 140, 141, 142, 144, 146, 155, 164, 104, 133, 138, 105, 134, 139, 106, 135, 140, 107, 136, 141, 108, 137, 142, 113, 143, 144, 115, 145, 146, 126, 153, 155, 130, 163, 164, 138, 156, 139, 157, 140, 158, 141, 159, 142, 160, 144, 161, 146, 162, 155, 166, 156, 260, 261, 157, 262, 263, 158, 264, 265, 159, 266, 267, 160, 268, 269, 161, 270, 271, 164, 168, 162, 272, 273, 166, 274, 275, 168, 276, 277, 92, 98, 169, 93, 99, 170, 94, 100, 171, 96, 101, 172, 116, 173, 118, 174, 117, 175, 97, 102, 176, 120, 177, 119, 178, 104, 179, 180, 105, 181, 182, 106, 183, 184, 107, 185, 186, 108, 187, 188, 109, 112, 189, 190, 191, 192, 193, 194, 122, 195, 111, 114, 196, 121, 197, 113, 198, 199, 200, 115, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 124, 125, 218, 132, 219, 126, 220, 221, 222, 128, 131, 223, 129, 224, 130, 225, 226, 227, 228, 229, 230, 231, 147, 232, 148, 233, 149, 234, 150, 235, 151, 236, 152, 237, 154, 238, 156, 243, 157, 245, 158, 246, 159, 248, 160, 249, 161, 250, 165, 252, 162, 253, 167, 257, 166, 258, 168, 259 }, order { single, single, double, double, double, double, double, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, 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, 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, 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, double, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 88, above 24, top 92, bottom 98, below 169, parity any, type tetrahedral }, tetrahedral { center 89, above 25, top 93, bottom 99, below 170, parity any, type tetrahedral }, tetrahedral { center 90, above 26, top 94, bottom 100, below 171, parity any, type tetrahedral }, tetrahedral { center 91, above 27, top 96, bottom 101, below 172, parity any, type tetrahedral }, tetrahedral { center 92, above 17, top 88, bottom 116, below 173, parity any, type tetrahedral }, tetrahedral { center 93, above 18, top 89, bottom 118, below 174, parity any, type tetrahedral }, tetrahedral { center 94, above 19, top 90, bottom 117, below 175, parity any, type tetrahedral }, tetrahedral { center 95, above 28, top 97, bottom 102, below 176, parity any, type tetrahedral }, tetrahedral { center 96, above 20, top 91, bottom 120, below 177, parity any, type tetrahedral }, tetrahedral { center 97, above 21, top 95, bottom 119, below 178, parity any, type tetrahedral }, tetrahedral { center 103, above 29, top 109, bottom 112, below 189, parity any, type tetrahedral }, tetrahedral { center 104, above 17, top 61, bottom 98, below 190, parity any, type tetrahedral }, tetrahedral { center 105, above 18, top 62, bottom 99, below 191, parity any, type tetrahedral }, tetrahedral { center 106, above 19, top 63, bottom 100, below 192, parity any, type tetrahedral }, tetrahedral { center 107, above 20, top 64, bottom 101, below 193, parity any, type tetrahedral }, tetrahedral { center 108, above 21, top 65, bottom 102, below 194, parity any, type tetrahedral }, tetrahedral { center 109, above 22, top 103, bottom 122, below 195, parity any, type tetrahedral }, tetrahedral { center 110, above 33, top 111, bottom 114, below 196, parity any, type tetrahedral }, tetrahedral { center 111, above 23, top 110, bottom 121, below 197, parity any, type tetrahedral }, tetrahedral { center 113, above 22, top 66, bottom 112, below 200, parity any, type tetrahedral }, tetrahedral { center 115, above 23, top 67, bottom 114, below 203, parity any, type tetrahedral }, tetrahedral { center 123, above 39, top 124, bottom 125, below 218, parity any, type tetrahedral }, tetrahedral { center 124, above 37, top 123, bottom 132, below 219, parity any, type tetrahedral }, tetrahedral { center 126, above 37, top 68, bottom 125, below 222, parity any, type tetrahedral }, tetrahedral { center 127, above 40, top 128, bottom 131, below 223, parity any, type tetrahedral }, tetrahedral { center 128, above 48, top 127, bottom 129, below 224, parity any, type tetrahedral }, tetrahedral { center 130, above 40, top 69, bottom 129, below 227, 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, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277 }, conformers { { x { { 128296, 10, -4 }, { 77912, 10, -4 }, { 134683, 10, -4 }, { 84299, 10, -4 }, { 97682, 10, -4 }, { 129848, 10, -4 }, { 77912, 10, -4 }, { 168236, 10, -4 }, { 121605, 10, -4 }, { 87912, 10, -4 }, { 124683, 10, -4 }, { 9099, 10, -3 }, { 9099, 10, -3 }, { 128802, 10, -4 }, { 87912, 10, -4 }, { 176326, 10, -4 }, { 88482, 10, -4 }, { 68425, 10, -4 }, { 14417, 10, -3 }, { 98034, 10, -4 }, { 124113, 10, -4 }, { 157716, 10, -4 }, { 68425, 10, -4 }, { 114173, 10, -4 }, { 87912, 10, -4 }, { 124683, 10, -4 }, { 98422, 10, -4 }, { 98422, 10, -4 }, { 138748, 10, -4 }, { 87912, 10, -4 }, { 129036, 10, -4 }, { 83559, 10, -4 }, { 87912, 10, -4 }, { 124683, 10, -4 }, { 118857, 10, -4 }, { 83559, 10, -4 }, { 207976, 10, -4 }, { 170448, 10, -4 }, { 182204, 10, -4 }, { 88482, 10, -4 }, { 87912, 10, -4 }, { 97912, 10, -4 }, { 114683, 10, -4 }, { 97682, 10, -4 }, { 84299, 10, -4 }, { 127757, 10, -4 }, { 114913, 10, -4 }, { 114173, 10, -4 }, { 97912, 10, -4 }, { 184416, 10, -4 }, { 204193, 10, -4 }, { 71682, 10, -4 }, { 5529, 10, -3 }, { 160926, 10, -4 }, { 92411, 10, -4 }, { 140913, 10, -4 }, { 166946, 10, -4 }, { 51669, 10, -4 }, { 225952, 10, -4 }, { 99707, 10, -4 }, { 85695, 10, -4 }, { 5348, 10, -3 }, { 159115, 10, -4 }, { 80821, 10, -4 }, { 1269, 10, -2 }, { 149625, 10, -4 }, { 5348, 10, -3 }, { 214362, 10, -4 }, { 85695, 10, -4 }, { 69872, 10, -4 }, { 39467, 10, -4 }, { 174938, 10, -4 }, { 75469, 10, -4 }, { 142724, 10, -4 }, { 158286, 10, -4 }, { 37657, 10, -4 }, { 231304, 10, -4 }, { 68061, 10, -4 }, { 23644, 10, -4 }, { 188951, 10, -4 }, { 58527, 10, -4 }, { 144534, 10, -4 }, { 149625, 10, -4 }, { 83884, 10, -4 }, { 23644, 10, -4 }, { 236657, 10, -4 }, { 68061, 10, -4 }, { 104663, 10, -4 }, { 79252, 10, -4 }, { 133343, 10, -4 }, { 96343, 10, -4 }, { 96572, 10, -4 }, { 78207, 10, -4 }, { 134388, 10, -4 }, { 107932, 10, -4 }, { 103034, 10, -4 }, { 116023, 10, -4 }, { 101572, 10, -4 }, { 70116, 10, -4 }, { 142479, 10, -4 }, { 87207, 10, -4 }, { 111023, 10, -4 }, { 144625, 10, -4 }, { 91572, 10, -4 }, { 63425, 10, -4 }, { 14917, 10, -3 }, { 88253, 10, -4 }, { 121023, 10, -4 }, { 154625, 10, -4 }, { 79252, 10, -4 }, { 78207, 10, -4 }, { 141535, 10, -4 }, { 149625, 10, -4 }, { 70116, 10, -4 }, { 63425, 10, -4 }, { 96572, 10, -4 }, { 126957, 10, -4 }, { 85638, 10, -4 }, { 116023, 10, -4 }, { 112979, 10, -4 }, { 85638, 10, -4 }, { 160503, 10, -4 }, { 192149, 10, -4 }, { 198841, 10, -4 }, { 197149, 10, -4 }, { 206931, 10, -4 }, { 96572, 10, -4 }, { 104663, 10, -4 }, { 101572, 10, -4 }, { 91572, 10, -4 }, { 96572, 10, -4 }, { 196762, 10, -4 }, { 89762, 10, -4 }, { 47602, 10, -4 }, { 163182, 10, -4 }, { 7131, 10, -3 }, { 122833, 10, -4 }, { 75749, 10, -4 }, { 49413, 10, -4 }, { 164993, 10, -4 }, { 829, 10, -2 }, { 136846, 10, -4 }, { 140965, 10, -4 }, { 158286, 10, -4 }, { 49413, 10, -4 }, { 47602, 10, -4 }, { 83884, 10, -4 }, { 37657, 10, -4 }, { 173128, 10, -4 }, { 63879, 10, -4 }, { 128711, 10, -4 }, { 140965, 10, -4 }, { 212283, 10, -4 }, { 39467, 10, -4 }, { 223873, 10, -4 }, { 73939, 10, -4 }, { 3359, 10, -3 }, { 179006, 10, -4 }, { 65958, 10, -4 }, { 138656, 10, -4 }, { 149625, 10, -4 }, { 3359, 10, -3 }, { 75749, 10, -4 }, { 89762, 10, -4 }, { 219715, 10, -4 }, { 229225, 10, -4 }, { 69872, 10, -4 }, { 73939, 10, -4 }, { 105632, 10, -4 }, { 84452, 10, -4 }, { 133668, 10, -4 }, { 102331, 10, -4 }, { 91048, 10, -4 }, { 76602, 10, -4 }, { 135993, 10, -4 }, { 103548, 10, -4 }, { 106411, 10, -4 }, { 121547, 10, -4 }, { 100924, 10, -4 }, { 107637, 10, -4 }, { 651, 10, -2 }, { 73216, 10, -4 }, { 139379, 10, -4 }, { 147494, 10, -4 }, { 81143, 10, -4 }, { 85291, 10, -4 }, { 104958, 10, -4 }, { 111671, 10, -4 }, { 138502, 10, -4 }, { 85449, 10, -4 }, { 60048, 10, -4 }, { 151392, 10, -4 }, { 82464, 10, -4 }, { 127146, 10, -4 }, { 160749, 10, -4 }, { 84452, 10, -4 }, { 76602, 10, -4 }, { 138435, 10, -4 }, { 135871, 10, -4 }, { 15515, 10, -3 }, { 651, 10, -2 }, { 73216, 10, -4 }, { 61203, 10, -4 }, { 102678, 10, -4 }, { 98693, 10, -4 }, { 121208, 10, -4 }, { 123671, 10, -4 }, { 88924, 10, -4 }, { 91387, 10, -4 }, { 113902, 10, -4 }, { 109917, 10, -4 }, { 11127, 10, -3 }, { 118552, 10, -4 }, { 88924, 10, -4 }, { 91387, 10, -4 }, { 154931, 10, -4 }, { 162212, 10, -4 }, { 189928, 10, -4 }, { 203659, 10, -4 }, { 199065, 10, -4 }, { 191485, 10, -4 }, { 205326, 10, -4 }, { 91048, 10, -4 }, { 109047, 10, -4 }, { 100924, 10, -4 }, { 107637, 10, -4 }, { 85449, 10, -4 }, { 102678, 10, -4 }, { 98693, 10, -4 }, { 191013, 10, -4 }, { 193476, 10, -4 }, { 95928, 10, -4 }, { 50124, 10, -4 }, { 159538, 10, -4 }, { 70022, 10, -4 }, { 116667, 10, -4 }, { 135596, 10, -4 }, { 53057, 10, -4 }, { 12638, 10, -3 }, { 101012, 10, -4 }, { 111583, 10, -4 }, { 103746, 10, -4 }, { 86406, 10, -4 }, { 86215, 10, -4 }, { 34013, 10, -4 }, { 175649, 10, -4 }, { 132773, 10, -4 }, { 57982, 10, -4 }, { 126189, 10, -4 }, { 135596, 10, -4 }, { 118781, 10, -4 }, { 206387, 10, -4 }, { 36946, 10, -4 }, { 101012, 10, -4 }, { 183768, 10, -4 }, { 202904, 10, -4 }, { 73228, 10, -4 }, { 218426, 10, -4 }, { 63706, 10, -4 }, { 70583, 10, -4 }, { 61895, 10, -4 }, { 21122, 10, -4 }, { 2, 10, 0 }, { 191472, 10, -4 }, { 192595, 10, -4 }, { 5263, 10, -3 }, { 59816, 10, -4 }, { 142012, 10, -4 }, { 1507, 10, -2 }, { 144256, 10, -4 }, { 154995, 10, -4 }, { 21122, 10, -4 }, { 2, 10, 0 }, { 242553, 10, -4 }, { 235368, 10, -4 }, { 70583, 10, -4 }, { 61895, 10, -4 } }, y { { 22974, 10, -4 }, { 50022, 10, -4 }, { -32567, 10, -4 }, { 105562, 10, -4 }, { -74477, 10, -4 }, { 13798, 10, -3 }, { -115155, 10, -4 }, { 114067, 10, -4 }, { 15543, 10, -4 }, { 50022, 10, -4 }, { -32567, 10, -4 }, { 98131, 10, -4 }, { -67046, 10, -4 }, { 128035, 10, -4 }, { -115155, 10, -4 }, { 119945, 10, -4 }, { 19144, 10, -4 }, { 77046, 10, -4 }, { -5542, 10, -4 }, { 130695, 10, -4 }, { -63444, 10, -4 }, { 14459, 10, -3 }, { -88131, 10, -4 }, { 22234, 10, -4 }, { 60022, 10, -4 }, { -22567, 10, -4 }, { 104822, 10, -4 }, { -60354, 10, -4 }, { 126989, 10, -4 }, { 40022, 10, -4 }, { 8851, 10, -4 }, { 9144, 10, -3 }, { -105155, 10, -4 }, { -42567, 10, -4 }, { 12908, 10, -3 }, { -73737, 10, -4 }, { 109536, 10, -4 }, { 128035, 10, -4 }, { 111854, 10, -4 }, { -146033, 10, -4 }, { -125155, 10, -4 }, { 50022, 10, -4 }, { -32567, 10, -4 }, { 907, 10, -2 }, { -59614, 10, -4 }, { 11809, 10, -3 }, { 8111, 10, -4 }, { -142943, 10, -4 }, { -115155, 10, -4 }, { 125822, 10, -4 }, { 88996, 10, -4 }, { 11724, 10, -4 }, { 50115, 10, -4 }, { 1978, 10, -4 }, { 148179, 10, -4 }, { -70864, 10, -4 }, { 160468, 10, -4 }, { -80611, 10, -4 }, { 1133, 10, -2 }, { -173814, 10, -4 }, { 1543, 10, -4 }, { 6734, 10, -3 }, { -15248, 10, -4 }, { 135308, 10, -4 }, { -81045, 10, -4 }, { 160468, 10, -4 }, { -97836, 10, -4 }, { 126172, 10, -4 }, { -163634, 10, -4 }, { -5502, 10, -4 }, { 5716, 10, -3 }, { -8203, 10, -4 }, { 15178, 10, -3 }, { -8809, 10, -3 }, { 175468, 10, -4 }, { -90791, 10, -4 }, { 129773, 10, -4 }, { -22728, 10, -4 }, { 64205, 10, -4 }, { -18384, 10, -4 }, { 155382, 10, -4 }, { -105316, 10, -4 }, { 190468, 10, -4 }, { -180859, 10, -4 }, { -100972, 10, -4 }, { 146246, 10, -4 }, { -187904, 10, -4 }, { 19144, 10, -4 }, { 65022, 10, -4 }, { -17567, 10, -4 }, { 114604, 10, -4 }, { 25022, 10, -4 }, { 74967, 10, -4 }, { -7621, 10, -4 }, { -63444, 10, -4 }, { 122035, 10, -4 }, { -57567, 10, -4 }, { 9633, 10, -4 }, { 60954, 10, -4 }, { -21634, 10, -4 }, { 118671, 10, -4 }, { -72955, 10, -4 }, { 13508, 10, -3 }, { 9633, 10, -4 }, { 68386, 10, -4 }, { -14203, 10, -4 }, { 128616, 10, -4 }, { -72955, 10, -4 }, { 13508, 10, -3 }, { -100155, 10, -4 }, { -9021, 10, -3 }, { 14459, 10, -3 }, { 150468, 10, -4 }, { -104222, 10, -4 }, { -96791, 10, -4 }, { 35022, 10, -4 }, { -93, 10, -3 }, { 81658, 10, -4 }, { -47567, 10, -4 }, { 12099, 10, -3 }, { -83518, 10, -4 }, { 126989, 10, -4 }, { 1129, 10, -2 }, { 105468, 10, -4 }, { 12156, 10, -3 }, { 119481, 10, -4 }, { -140155, 10, -4 }, { -146033, 10, -4 }, { -155543, 10, -4 }, { -155543, 10, -4 }, { -130155, 10, -4 }, { 95687, 10, -4 }, { -7592, 10, -4 }, { 75431, 10, -4 }, { -24383, 10, -4 }, { 132217, 10, -4 }, { -90181, 10, -4 }, { 2588, 10, -4 }, { 58205, 10, -4 }, { -7158, 10, -4 }, { 145089, 10, -4 }, { -8, 10, 0 }, { 165468, 10, -4 }, { 165468, 10, -4 }, { -106972, 10, -4 }, { -89746, 10, -4 }, { -15683, 10, -4 }, { 74385, 10, -4 }, { -25429, 10, -4 }, { 138909, 10, -4 }, { -98271, 10, -4 }, { 175468, 10, -4 }, { 135954, 10, -4 }, { -108017, 10, -4 }, { 123082, 10, -4 }, { -14637, 10, -4 }, { 6525, 10, -3 }, { -17338, 10, -4 }, { 14869, 10, -3 }, { -97226, 10, -4 }, { 180468, 10, -4 }, { -99927, 10, -4 }, { -162588, 10, -4 }, { -172769, 10, -4 }, { 142645, 10, -4 }, { 139555, 10, -4 }, { -170678, 10, -4 }, { -179814, 10, -4 }, { 25267, 10, -4 }, { 68398, 10, -4 }, { -23758, 10, -4 }, { 112999, 10, -4 }, { 27836, 10, -4 }, { 80956, 10, -4 }, { -1633, 10, -4 }, { -67829, 10, -4 }, { 127235, 10, -4 }, { -54752, 10, -4 }, { 3467, 10, -4 }, { 8344, 10, -4 }, { 5731, 10, -3 }, { 55585, 10, -4 }, { -27003, 10, -4 }, { -25278, 10, -4 }, { 11996, 10, -3 }, { 112775, 10, -4 }, { -74244, 10, -4 }, { -79121, 10, -4 }, { 13605, 10, -3 }, { 10603, 10, -4 }, { 73586, 10, -4 }, { -19991, 10, -4 }, { 126394, 10, -4 }, { -71985, 10, -4 }, { 13605, 10, -3 }, { -96778, 10, -4 }, { -84221, 10, -4 }, { 14996, 10, -3 }, { 142068, 10, -4 }, { 153283, 10, -4 }, { -107867, 10, -4 }, { -109592, 10, -4 }, { -102579, 10, -4 }, { 33945, 10, -4 }, { 40848, 10, -4 }, { 1392, 10, -4 }, { -6188, 10, -4 }, { 764, 10, -2 }, { 83981, 10, -4 }, { -41741, 10, -4 }, { -48643, 10, -4 }, { 11503, 10, -3 }, { 118272, 10, -4 }, { -88776, 10, -4 }, { -81196, 10, -4 }, { 124272, 10, -4 }, { 12103, 10, -3 }, { 107111, 10, -4 }, { 101566, 10, -4 }, { 127457, 10, -4 }, { 124082, 10, -4 }, { 12547, 10, -3 }, { -13734, 10, -3 }, { -150417, 10, -4 }, { -161709, 10, -4 }, { -156832, 10, -4 }, { -154573, 10, -4 }, { -131232, 10, -4 }, { -124329, 10, -4 }, { 98009, 10, -4 }, { 90429, 10, -4 }, { -824, 10, -3 }, { 81095, 10, -4 }, { -29399, 10, -4 }, { 126153, 10, -4 }, { -90829, 10, -4 }, { 162368, 10, -4 }, { -111988, 10, -4 }, { 28871, 10, -4 }, { 55391, 10, -4 }, { -27197, 10, -4 }, { 91988, 10, -4 }, { -21347, 10, -4 }, { -53718, 10, -4 }, { 79401, 10, -4 }, { -31093, 10, -4 }, { 114445, 10, -4 }, { 136993, 10, -4 }, { -103935, 10, -4 }, { 178568, 10, -4 }, { -147091, 10, -4 }, { 13787, 10, -3 }, { -113681, 10, -4 }, { -120524, 10, -4 }, { 131988, 10, -4 }, { 82931, 10, -4 }, { -156924, 10, -4 }, { 148709, 10, -4 }, { -17003, 10, -3 }, { -28392, 10, -4 }, { -22079, 10, -4 }, { 58541, 10, -4 }, { 6922, 10, -3 }, { -24048, 10, -4 }, { -13368, 10, -4 }, { 153466, 10, -4 }, { 161446, 10, -4 }, { -11098, 10, -3 }, { -104668, 10, -4 }, { 193568, 10, -4 }, { 193568, 10, -4 }, { -106636, 10, -4 }, { -95956, 10, -4 }, { 14433, 10, -3 }, { 152311, 10, -4 }, { -193568, 10, -4 }, { -187256, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, 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 }, aid1 { 61, 61, 62, 62, 63, 63, 64, 64, 65, 65, 66, 66, 67, 67, 68, 68, 69, 69, 70, 70, 71, 71, 72, 72, 73, 73, 74, 74, 75, 75, 76, 76, 77, 77, 84, 84, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 103, 104, 105, 106, 107, 108, 109, 110, 111, 113, 115, 123, 124, 126, 127, 128, 130, 133, 134, 135, 136, 137, 143, 145, 147, 148, 149, 150, 151, 152, 153, 154, 163, 165, 167 }, aid2 { 133, 138, 134, 139, 135, 140, 136, 141, 137, 142, 143, 144, 145, 146, 153, 155, 163, 164, 138, 156, 139, 157, 140, 158, 141, 159, 142, 160, 144, 161, 146, 162, 155, 166, 164, 168, 24, 25, 26, 27, 116, 118, 117, 28, 120, 119, 29, 61, 62, 63, 64, 65, 122, 33, 121, 66, 67, 39, 132, 68, 131, 48, 69, 147, 148, 149, 150, 151, 152, 154, 156, 157, 158, 159, 160, 161, 165, 162, 167, 166, 168 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 709, 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 52 }, { 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 19 }, { 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 50 }, { 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 '00000371F07FFE03F800000000000000000000000001224489122040 81020000000000000000001E00100820000814E18006010003400710A840226674808000010002 000800001800108110020080000E4000071602030000B030020000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-amino-1-[5-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4 -amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-a mino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-ami no-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino -2-oxo-pyrimidin-1-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxy-hydroxy-phosp hinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethy l]tetrahydrofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethyl]tetrahydrofuran-3 -yl]oxy-hydroxy-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-sulfanyl-ph osphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethyl] tetrahydrofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethyl]tetrahydrofuran-3-y l]oxy-hydroxy-phosphinothioyl]oxymethyl]-4-hydroxy-tetrahydrofuran-2-yl]pyrimi din-2-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-amino-1-[5-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4- amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amin o-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2- oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo- 1-pyrimidinyl)-2-(hydroxymethyl)-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymeth yl]-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-oxolanyl]oxy-hydroxypho sphinothioyl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-oxo lanyl]oxy-mercaptophosphoryl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphinothioyl] oxymethyl]-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-oxolanyl]oxy-hyd roxyphosphinothioyl]oxymethyl]-4-hydroxy-2-oxolanyl]-2-pyrimidinone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-amino-1-[5-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4- amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amin o-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2- oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxop yrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymeth yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxypho sphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan -3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl] oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hyd roxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-amino-1-[5-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4- amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amin o-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2- oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxop yrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymeth yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxypho sphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan -3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl] oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hyd roxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-azanyl-1-[5-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-y l)-2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxidany lidene-pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5 -(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxidanylidene-py rimidin-1-yl)-2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5-(4-azany l-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidanyl-ph osphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]oxymethyl]oxo lan-3-yl]oxy-oxidanyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosp hinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanyl-phosphoryl]oxymethyl]oxolan-3-yl ]oxy-oxidanyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphinothio yl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]oxymethyl]-4-oxidanyl-ox olan-2-yl]pyrimidin-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-amino-1-[5-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-( 4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-( 4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-( 4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-( 4-amino-2-keto-pyrimidin-1-yl)-2-methylol-tetrahydrofuran-3-yl]oxy-hydroxy-thi ophosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-thiophosphoryl]oxymethy l]tetrahydrofuran-3-yl]oxy-hydroxy-thiophosphoryl]oxymethyl]tetrahydrofuran-3- yl]oxy-hydroxy-thiophosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-mercapto-phos phoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-thiophosphoryl]oxymethyl]tet rahydrofuran-3-yl]oxy-hydroxy-thiophosphoryl]oxymethyl]tetrahydrofuran-3-yl]ox y-hydroxy-thiophosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-2-yl]pyrimidin-2 -one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C81H109N27O44P8S8/c82-55-1-10-100(73(111)91-55)64 -19-37(110)47(137-64)29-128-153(120,161)146-39-21-66(102-12-3-57(84)93-75(102) 113)139-49(39)31-130-155(122,163)148-41-23-68(104-14-5-59(86)95-77(104)115)141 -51(41)33-132-157(124,165)150-43-25-70(106-16-7-61(88)97-79(106)117)143-53(43) 35-134-159(126,167)152-45-27-72(108-18-9-63(90)99-81(108)119)144-54(45)36-135- 160(127,168)151-44-26-71(107-17-8-62(89)98-80(107)118)142-52(44)34-133-158(125 ,166)149-42-24-69(105-15-6-60(87)96-78(105)116)140-50(42)32-131-156(123,164)14 7-40-22-67(103-13-4-58(85)94-76(103)114)138-48(40)30-129-154(121,162)145-38-20 -65(136-46(38)28-109)101-11-2-56(83)92-74(101)112/h1-18,37-54,64-72,109-110H,1 9-36H2,(H,120,161)(H,121,162)(H,122,163)(H,123,164)(H,124,165)(H,125,166)(H,12 6,167)(H,127,168)(H2,82,91,111)(H2,83,92,112)(H2,84,93,113)(H2,85,94,114)(H2,8 6,95,115)(H2,87,96,116)(H2,88,97,117)(H2,89,98,118)(H2,90,99,119)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "APJJSNASDLAACW-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 { -76, 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 "2667.2788352" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C81H109N27O44P8S8" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "2669.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C(C(OC1N2C=CC(=NC2=O)N)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4C C(OC4COP(=S)(O)OC5CC(OC5COP(=O)(OC6CC(OC6COP(=S)(O)OC7CC(OC7COP(=S)(O)OC8CC(OC 8COP(=S)(O)OC9CC(OC9COP(=S)(O)OC1CC(OC1CO)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C= CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N) N1C=CC(=NC1=O)N)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C(C(OC1N2C=CC(=NC2=O)N)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4C C(OC4COP(=S)(O)OC5CC(OC5COP(=O)(OC6CC(OC6COP(=S)(O)OC7CC(OC7COP(=S)(O)OC8CC(OC 8COP(=S)(O)OC9CC(OC9COP(=S)(O)OC1CC(OC1CO)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C= CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N) N1C=CC(=NC1=O)N)O" }, { 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 { 118, 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 "2667.2788352" } }, count { heavy-atom 168, atom-chiral 27, atom-chiral-def 0, atom-chiral-undef 27, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }