PC-Compounds ::= { { id { id cid 12181933 }, 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 }, element { cu, cu, cu, cu, cu, cu, p, p, p, p, p, p, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 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, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 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, 55, 56, 56, 57, 57, 58, 58, 59, 59, 60, 60, 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, 78, 78, 79, 79, 80, 80, 81, 81, 82, 82, 83, 83, 84, 84, 85, 85, 86, 86, 87, 87, 88, 88, 89, 89, 90, 90, 91, 91, 92, 92, 93, 93, 94, 94, 95, 95, 96, 96, 97, 97, 98, 98, 99, 99, 100, 100, 101, 101, 102, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120 }, aid2 { 211, 212, 213, 214, 215, 216, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 49, 32, 50, 33, 51, 34, 52, 35, 53, 36, 54, 37, 55, 38, 56, 39, 57, 40, 58, 41, 59, 42, 60, 43, 61, 44, 62, 45, 63, 46, 64, 47, 65, 48, 66, 67, 121, 68, 122, 69, 123, 70, 124, 71, 125, 72, 126, 73, 127, 74, 128, 75, 129, 76, 130, 77, 131, 78, 132, 79, 133, 80, 134, 81, 135, 82, 136, 83, 137, 84, 138, 85, 139, 86, 140, 87, 141, 88, 142, 89, 143, 90, 144, 91, 145, 92, 146, 93, 147, 94, 148, 95, 149, 96, 150, 97, 151, 98, 152, 99, 153, 100, 154, 101, 155, 102, 156, 103, 157, 104, 158, 105, 159, 106, 160, 107, 161, 108, 162, 109, 163, 110, 164, 111, 165, 112, 166, 113, 167, 114, 168, 115, 169, 116, 170, 117, 171, 118, 172, 119, 173, 120, 174, 103, 175, 104, 176, 105, 177, 106, 178, 107, 179, 108, 180, 109, 181, 110, 182, 111, 183, 112, 184, 113, 185, 114, 186, 115, 187, 116, 188, 117, 189, 118, 190, 119, 191, 120, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210 }, order { 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, double, single, double, 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, 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, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 221751, 10, -4 }, { 2635, 10, -3 }, { 827, 10, -2 }, { 2635, 10, -3 }, { 827, 10, -2 }, { 13905, 10, -3 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 14405, 10, -3 }, { 14405, 10, -3 }, { 14405, 10, -3 }, { 226751, 10, -4 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 14405, 10, -3 }, { 152711, 10, -4 }, { 13539, 10, -3 }, { 14405, 10, -3 }, { 152711, 10, -4 }, { 13539, 10, -3 }, { 14405, 10, -3 }, { 152711, 10, -4 }, { 13539, 10, -3 }, { 226751, 10, -4 }, { 235411, 10, -4 }, { 21809, 10, -3 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 13539, 10, -3 }, { 152711, 10, -4 }, { 12673, 10, -3 }, { 13539, 10, -3 }, { 152711, 10, -4 }, { 12673, 10, -3 }, { 13539, 10, -3 }, { 161371, 10, -4 }, { 12673, 10, -3 }, { 235411, 10, -4 }, { 244071, 10, -4 }, { 21809, 10, -3 }, { 2269, 10, -3 }, { 48671, 10, -4 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 1403, 10, -3 }, { 152711, 10, -4 }, { 161371, 10, -4 }, { 13539, 10, -3 }, { 152711, 10, -4 }, { 161371, 10, -4 }, { 13539, 10, -3 }, { 152711, 10, -4 }, { 152711, 10, -4 }, { 13539, 10, -3 }, { 21809, 10, -3 }, { 235411, 10, -4 }, { 20943, 10, -3 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 48671, 10, -4 }, { 1403, 10, -3 }, { 13539, 10, -3 }, { 161371, 10, -4 }, { 11807, 10, -3 }, { 13539, 10, -3 }, { 161371, 10, -4 }, { 11807, 10, -3 }, { 13539, 10, -3 }, { 170031, 10, -4 }, { 11807, 10, -3 }, { 235411, 10, -4 }, { 252731, 10, -4 }, { 20943, 10, -3 }, { 2269, 10, -3 }, { 57331, 10, -4 }, { 1403, 10, -3 }, { 4001, 10, -3 }, { 57331, 10, -4 }, { 5369, 10, -4 }, { 152711, 10, -4 }, { 170031, 10, -4 }, { 12673, 10, -3 }, { 152711, 10, -4 }, { 170031, 10, -4 }, { 12673, 10, -3 }, { 152711, 10, -4 }, { 161371, 10, -4 }, { 12673, 10, -3 }, { 21809, 10, -3 }, { 244071, 10, -4 }, { 20077, 10, -3 }, { 3135, 10, -3 }, { 57331, 10, -4 }, { 5369, 10, -4 }, { 3135, 10, -3 }, { 57331, 10, -4 }, { 5369, 10, -4 }, { 14405, 10, -3 }, { 170031, 10, -4 }, { 11807, 10, -3 }, { 14405, 10, -3 }, { 170031, 10, -4 }, { 11807, 10, -3 }, { 14405, 10, -3 }, { 170031, 10, -4 }, { 11807, 10, -3 }, { 226751, 10, -4 }, { 252731, 10, -4 }, { 20077, 10, -3 }, { 4538, 10, -3 }, { 34641, 10, -4 }, { 1403, 10, -3 }, { 1732, 10, -3 }, { 34641, 10, -4 }, { 28059, 10, -4 }, { 130021, 10, -4 }, { 147341, 10, -4 }, { 12673, 10, -3 }, { 130021, 10, -4 }, { 147341, 10, -4 }, { 12673, 10, -3 }, { 130021, 10, -4 }, { 161371, 10, -4 }, { 12673, 10, -3 }, { 24078, 10, -3 }, { 244071, 10, -4 }, { 22346, 10, -3 }, { 1732, 10, -3 }, { 48671, 10, -4 }, { 28059, 10, -4 }, { 4538, 10, -3 }, { 48671, 10, -4 }, { 1403, 10, -3 }, { 15808, 10, -3 }, { 161371, 10, -4 }, { 14076, 10, -3 }, { 15808, 10, -3 }, { 161371, 10, -4 }, { 14076, 10, -3 }, { 15808, 10, -3 }, { 147341, 10, -4 }, { 140759, 10, -4 }, { 212721, 10, -4 }, { 230042, 10, -4 }, { 20943, 10, -3 }, { 4538, 10, -3 }, { 48671, 10, -4 }, { 0, 10, 0 }, { 1732, 10, -3 }, { 48671, 10, -4 }, { 1403, 10, -3 }, { 130021, 10, -4 }, { 161371, 10, -4 }, { 1127, 10, -2 }, { 130021, 10, -4 }, { 161371, 10, -4 }, { 1127, 10, -2 }, { 130021, 10, -4 }, { 175401, 10, -4 }, { 1127, 10, -2 }, { 24078, 10, -3 }, { 258101, 10, -4 }, { 20943, 10, -3 }, { 1732, 10, -3 }, { 627, 10, -2 }, { 1403, 10, -3 }, { 4538, 10, -3 }, { 627, 10, -2 }, { 0, 10, 0 }, { 15808, 10, -3 }, { 175401, 10, -4 }, { 12673, 10, -3 }, { 15808, 10, -3 }, { 175401, 10, -4 }, { 12673, 10, -3 }, { 15808, 10, -3 }, { 161371, 10, -4 }, { 12673, 10, -3 }, { 212721, 10, -4 }, { 244071, 10, -4 }, { 195401, 10, -4 }, { 3135, 10, -3 }, { 627, 10, -2 }, { 0, 10, 0 }, { 3135, 10, -3 }, { 627, 10, -2 }, { 0, 10, 0 }, { 14405, 10, -3 }, { 175401, 10, -4 }, { 1127, 10, -2 }, { 14405, 10, -3 }, { 175401, 10, -4 }, { 1127, 10, -2 }, { 14405, 10, -3 }, { 175401, 10, -4 }, { 1127, 10, -2 }, { 226751, 10, -4 }, { 258101, 10, -4 }, { 195401, 10, -4 }, { 231751, 10, -4 }, { 3635, 10, -3 }, { 927, 10, -2 }, { 3635, 10, -3 }, { 927, 10, -2 }, { 14905, 10, -3 } }, y { { 824, 10, -2 }, { 537, 10, -2 }, { 1361, 10, -2 }, { 287, 10, -2 }, { 1111, 10, -2 }, { 0, 10, 0 }, { 1973, 10, -2 }, { 1149, 10, -2 }, { 226, 10, -1 }, { 1436, 10, -2 }, { 612, 10, -2 }, { 1436, 10, -2 }, { 1873, 10, -2 }, { 2023, 10, -2 }, { 2023, 10, -2 }, { 1049, 10, -2 }, { 1199, 10, -2 }, { 1199, 10, -2 }, { 216, 10, -1 }, { 231, 10, -1 }, { 231, 10, -1 }, { 1336, 10, -2 }, { 1486, 10, -2 }, { 1486, 10, -2 }, { 512, 10, -2 }, { 662, 10, -2 }, { 662, 10, -2 }, { 1336, 10, -2 }, { 1486, 10, -2 }, { 1486, 10, -2 }, { 1823, 10, -2 }, { 2123, 10, -2 }, { 1973, 10, -2 }, { 999, 10, -2 }, { 1299, 10, -2 }, { 1299, 10, -2 }, { 211, 10, -1 }, { 241, 10, -1 }, { 226, 10, -1 }, { 1286, 10, -2 }, { 1586, 10, -2 }, { 1436, 10, -2 }, { 462, 10, -2 }, { 612, 10, -2 }, { 612, 10, -2 }, { 1286, 10, -2 }, { 1436, 10, -2 }, { 1586, 10, -2 }, { 1823, 10, -2 }, { 1973, 10, -2 }, { 2123, 10, -2 }, { 999, 10, -2 }, { 1149, 10, -2 }, { 1149, 10, -2 }, { 211, 10, -1 }, { 226, 10, -1 }, { 241, 10, -1 }, { 1286, 10, -2 }, { 1436, 10, -2 }, { 1586, 10, -2 }, { 462, 10, -2 }, { 762, 10, -2 }, { 762, 10, -2 }, { 1286, 10, -2 }, { 1586, 10, -2 }, { 1436, 10, -2 }, { 1723, 10, -2 }, { 2173, 10, -2 }, { 2023, 10, -2 }, { 899, 10, -2 }, { 1349, 10, -2 }, { 1349, 10, -2 }, { 201, 10, -1 }, { 246, 10, -1 }, { 231, 10, -1 }, { 1186, 10, -2 }, { 1636, 10, -2 }, { 1486, 10, -2 }, { 362, 10, -2 }, { 662, 10, -2 }, { 662, 10, -2 }, { 1186, 10, -2 }, { 1486, 10, -2 }, { 1636, 10, -2 }, { 1723, 10, -2 }, { 2023, 10, -2 }, { 2173, 10, -2 }, { 899, 10, -2 }, { 1199, 10, -2 }, { 1199, 10, -2 }, { 201, 10, -1 }, { 231, 10, -1 }, { 246, 10, -1 }, { 1186, 10, -2 }, { 1486, 10, -2 }, { 1636, 10, -2 }, { 362, 10, -2 }, { 812, 10, -2 }, { 812, 10, -2 }, { 1186, 10, -2 }, { 1636, 10, -2 }, { 1486, 10, -2 }, { 1673, 10, -2 }, { 2123, 10, -2 }, { 2123, 10, -2 }, { 849, 10, -2 }, { 1299, 10, -2 }, { 1299, 10, -2 }, { 196, 10, -1 }, { 241, 10, -1 }, { 241, 10, -1 }, { 1136, 10, -2 }, { 1586, 10, -2 }, { 1586, 10, -2 }, { 312, 10, -2 }, { 762, 10, -2 }, { 762, 10, -2 }, { 1136, 10, -2 }, { 1586, 10, -2 }, { 1586, 10, -2 }, { 1854, 10, -2 }, { 2154, 10, -2 }, { 1911, 10, -2 }, { 103, 10, -1 }, { 133, 10, -1 }, { 133, 10, -1 }, { 2141, 10, -2 }, { 2441, 10, -2 }, { 2198, 10, -2 }, { 1317, 10, -2 }, { 1617, 10, -2 }, { 1374, 10, -2 }, { 493, 10, -2 }, { 55, 10, -1 }, { 55, 10, -1 }, { 1317, 10, -2 }, { 1374, 10, -2 }, { 1617, 10, -2 }, { 1854, 10, -2 }, { 1911, 10, -2 }, { 2154, 10, -2 }, { 103, 10, -1 }, { 1087, 10, -2 }, { 1087, 10, -2 }, { 2141, 10, -2 }, { 2198, 10, -2 }, { 2441, 10, -2 }, { 1317, 10, -2 }, { 1374, 10, -2 }, { 1617, 10, -2 }, { 493, 10, -2 }, { 793, 10, -2 }, { 793, 10, -2 }, { 1317, 10, -2 }, { 1617, 10, -2 }, { 1374, 10, -2 }, { 1692, 10, -2 }, { 2235, 10, -2 }, { 1992, 10, -2 }, { 868, 10, -2 }, { 1411, 10, -2 }, { 1411, 10, -2 }, { 1979, 10, -2 }, { 2522, 10, -2 }, { 2279, 10, -2 }, { 1155, 10, -2 }, { 1698, 10, -2 }, { 1455, 10, -2 }, { 331, 10, -2 }, { 631, 10, -2 }, { 631, 10, -2 }, { 1155, 10, -2 }, { 1455, 10, -2 }, { 1698, 10, -2 }, { 1692, 10, -2 }, { 1992, 10, -2 }, { 2235, 10, -2 }, { 868, 10, -2 }, { 1168, 10, -2 }, { 1168, 10, -2 }, { 1979, 10, -2 }, { 2279, 10, -2 }, { 2522, 10, -2 }, { 1155, 10, -2 }, { 1455, 10, -2 }, { 1698, 10, -2 }, { 331, 10, -2 }, { 874, 10, -2 }, { 874, 10, -2 }, { 1155, 10, -2 }, { 1698, 10, -2 }, { 1455, 10, -2 }, { 1611, 10, -2 }, { 2154, 10, -2 }, { 2154, 10, -2 }, { 787, 10, -2 }, { 133, 10, -1 }, { 133, 10, -1 }, { 1898, 10, -2 }, { 2441, 10, -2 }, { 2441, 10, -2 }, { 1074, 10, -2 }, { 1617, 10, -2 }, { 1617, 10, -2 }, { 25, 10, -1 }, { 793, 10, -2 }, { 793, 10, -2 }, { 1074, 10, -2 }, { 1617, 10, -2 }, { 1617, 10, -2 }, { 824, 10, -2 }, { 537, 10, -2 }, { 1361, 10, -2 }, { 287, 10, -2 }, { 1111, 10, -2 }, { 0, 10, 0 } }, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, 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 { 13, 13, 14, 14, 15, 15, 16, 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, 30, 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 }, aid2 { 31, 49, 32, 50, 33, 51, 34, 52, 35, 53, 36, 54, 37, 55, 38, 56, 39, 57, 40, 58, 41, 59, 42, 60, 43, 61, 44, 62, 45, 63, 46, 64, 47, 65, 48, 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, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120 } } } } } }, 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 { 202, 10, 0 } }, { 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 0 }, { 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 18 }, { 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 '00000371F07C00038000000400000000000000000000000000003060 C18300000000000154000018080000000008008010003000800000208000204200000200002000 000888000000880820228011108020002080000888070000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "copper monohydride;triphenylphosphane" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "copper monohydride;triphenylphosphine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "copper monohydride;triphenylphosphane" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "copper monohydride;triphenylphosphane" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "copper monohydride;triphenylphosphane" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "copper monohydride;triphenylphosphine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/6C18H15P.6Cu.6H/c6*1-4-10-16(11-5-1)19(17-12-6-2- 7-13-17)18-14-8-3-9-15-18;;;;;;;;;;;;/h6*1-15H;;;;;;;;;;;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PYHLOCIDGQNZFY-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "1961.17110" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C108H96Cu6P6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "1961.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=C C=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=C C=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=C C=CC=C2)C3=CC=CC=C3.[CuH].[CuH].[CuH].[CuH].[CuH].[CuH]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=C C=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=C C=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=C C=CC=C2)C3=CC=CC=C3.[CuH].[CuH].[CuH].[CuH].[CuH].[CuH]" }, { 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 { 0, 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 "1956.17136" } }, count { heavy-atom 120, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 12, tautomers -1 } } }