PC-Compound ::= { id { id cid 16155607 }, 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 }, element { 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, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 32, 33, 34, 35, 36, 37, 38, 39, 39, 40, 41, 41, 42, 43, 44, 45, 45, 46, 46, 47, 48, 49, 49, 50, 50, 51, 51, 52, 52, 53, 53, 54, 54, 55, 56, 57, 58, 59, 60, 61, 62, 62, 63, 64, 64, 65, 65, 66, 66, 66, 67, 67, 67, 68, 69, 70, 71, 72, 72, 73, 74, 75, 76, 77, 79, 79, 79, 80, 80, 80, 81, 81, 82, 82, 83, 83, 84, 84, 85, 85, 86, 86, 87, 88, 89, 89, 90, 90, 91, 91, 92, 92, 93, 93, 94, 94, 95, 95, 96, 96, 97, 98, 99, 99, 100, 100, 101, 102, 103, 104, 105, 105, 106, 106, 107, 107, 108, 108, 109, 109, 110, 110, 111, 112, 113, 113, 114, 114, 115, 116, 117, 117, 118, 118, 119, 119, 120, 120, 121, 121, 122, 122, 123, 124, 125, 126, 127, 127, 128, 128, 129, 129, 130, 130, 131, 131, 132, 132, 133, 133, 134, 134, 135, 135, 136, 136, 137, 137, 138, 138, 139, 139, 140, 140, 141, 141, 142, 142, 143, 143, 144, 144, 145, 146, 147, 148, 149, 150, 151, 151, 152, 152, 153, 153, 154, 154, 155, 155, 156, 156, 157, 157, 158, 158, 159, 160, 161, 162, 163, 163, 164, 164, 165, 165, 166, 166, 167, 167, 168, 168, 169, 169, 170, 170, 171, 171, 172, 172, 173, 174 }, aid2 { 43, 81, 44, 82, 101, 109, 201, 102, 110, 202, 103, 115, 104, 116, 125, 141, 217, 126, 142, 218, 123, 143, 124, 144, 14, 16, 17, 18, 13, 15, 19, 23, 15, 20, 24, 16, 25, 26, 31, 43, 32, 44, 21, 27, 22, 28, 21, 29, 22, 30, 22, 35, 39, 36, 40, 33, 41, 34, 42, 33, 37, 34, 38, 35, 37, 36, 38, 66, 175, 176, 67, 177, 178, 45, 46, 49, 50, 47, 48, 40, 51, 52, 42, 53, 54, 179, 180, 47, 57, 48, 58, 55, 56, 55, 59, 56, 60, 59, 61, 60, 61, 57, 62, 58, 63, 64, 65, 68, 69, 70, 71, 72, 63, 73, 74, 68, 70, 69, 71, 79, 181, 182, 80, 183, 184, 73, 74, 75, 76, 75, 76, 77, 78, 77, 78, 78, 83, 185, 186, 84, 187, 188, 89, 90, 91, 92, 85, 86, 87, 88, 87, 189, 88, 190, 191, 192, 93, 193, 94, 194, 95, 195, 96, 196, 97, 197, 97, 198, 98, 199, 98, 200, 99, 100, 101, 103, 102, 104, 105, 106, 107, 108, 111, 203, 112, 204, 113, 205, 114, 206, 111, 117, 112, 118, 207, 208, 115, 209, 116, 210, 119, 120, 121, 123, 122, 124, 125, 127, 126, 128, 131, 132, 133, 134, 129, 130, 135, 136, 137, 138, 139, 140, 145, 211, 146, 212, 151, 213, 152, 214, 153, 215, 154, 216, 147, 219, 148, 220, 155, 221, 156, 222, 157, 223, 158, 224, 147, 149, 148, 150, 145, 149, 146, 150, 225, 226, 227, 228, 163, 164, 159, 229, 159, 230, 160, 231, 160, 232, 161, 233, 161, 234, 162, 235, 162, 236, 237, 238, 239, 240, 165, 166, 167, 168, 169, 241, 170, 242, 171, 243, 172, 244, 173, 245, 173, 246, 174, 247, 174, 248, 249, 250 }, order { double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, 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, double, double, single, double, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, 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 } }, stereo { tetrahedral { center 12, above 13, top 15, bottom 19, below 23, parity any, type tetrahedral }, tetrahedral { center 13, above 12, top 15, bottom 20, below 24, parity any, type tetrahedral }, tetrahedral { center 16, above 11, top 14, bottom 32, below 44, 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 }, conformers { { x { { 135688, 10, -4 }, { 188516, 10, -4 }, { 80023, 10, -4 }, { 195511, 10, -4 }, { 8607, 10, -3 }, { 175488, 10, -4 }, { 66241, 10, -4 }, { 175482, 10, -4 }, { 59917, 10, -4 }, { 195718, 10, -4 }, { 171823, 10, -4 }, { 158236, 10, -4 }, { 149575, 10, -4 }, { 172265, 10, -4 }, { 149573, 10, -4 }, { 180696, 10, -4 }, { 175835, 10, -4 }, { 158396, 10, -4 }, { 166896, 10, -4 }, { 149575, 10, -4 }, { 166896, 10, -4 }, { 158236, 10, -4 }, { 158396, 10, -4 }, { 140475, 10, -4 }, { 189813, 10, -4 }, { 164519, 10, -4 }, { 184896, 10, -4 }, { 149416, 10, -4 }, { 175835, 10, -4 }, { 140475, 10, -4 }, { 155482, 10, -4 }, { 190539, 10, -4 }, { 192258, 10, -4 }, { 154365, 10, -4 }, { 168277, 10, -4 }, { 134607, 10, -4 }, { 184896, 10, -4 }, { 140395, 10, -4 }, { 149416, 10, -4 }, { 140395, 10, -4 }, { 184241, 10, -4 }, { 16406, 10, -3 }, { 143974, 10, -4 }, { 180144, 10, -4 }, { 197893, 10, -4 }, { 144413, 10, -4 }, { 190256, 10, -4 }, { 130261, 10, -4 }, { 170059, 10, -4 }, { 12546, 10, -3 }, { 152188, 10, -4 }, { 130086, 10, -4 }, { 205769, 10, -4 }, { 155405, 10, -4 }, { 186736, 10, -4 }, { 122662, 10, -4 }, { 20501, 10, -3 }, { 146149, 10, -4 }, { 162231, 10, -4 }, { 123452, 10, -4 }, { 132401, 10, -4 }, { 175032, 10, -4 }, { 165547, 10, -4 }, { 164621, 10, -4 }, { 118399, 10, -4 }, { 164183, 10, -4 }, { 198305, 10, -4 }, { 171487, 10, -4 }, { 12478, 10, -3 }, { 154596, 10, -4 }, { 114894, 10, -4 }, { 122867, 10, -4 }, { 114033, 10, -4 }, { 107507, 10, -4 }, { 144158, 10, -4 }, { 114618, 10, -4 }, { 106049, 10, -4 }, { 108826, 10, -4 }, { 174467, 10, -4 }, { 202914, 10, -4 }, { 126073, 10, -4 }, { 187964, 10, -4 }, { 184906, 10, -4 }, { 203725, 10, -4 }, { 190903, 10, -4 }, { 19405, 10, -3 }, { 197179, 10, -4 }, { 200627, 10, -4 }, { 118884, 10, -4 }, { 123648, 10, -4 }, { 196335, 10, -4 }, { 179041, 10, -4 }, { 109269, 10, -4 }, { 114033, 10, -4 }, { 195784, 10, -4 }, { 17849, 10, -3 }, { 106844, 10, -4 }, { 186861, 10, -4 }, { 9723, 10, -3 }, { 18631, 10, -3 }, { 90128, 10, -4 }, { 194805, 10, -4 }, { 94795, 10, -4 }, { 177351, 10, -4 }, { 92271, 10, -4 }, { 20399, 10, -3 }, { 101897, 10, -4 }, { 168856, 10, -4 }, { 76043, 10, -4 }, { 206075, 10, -4 }, { 83558, 10, -4 }, { 210729, 10, -4 }, { 96966, 10, -4 }, { 161452, 10, -4 }, { 87225, 10, -4 }, { 165985, 10, -4 }, { 66137, 10, -4 }, { 21036, 10, -3 }, { 80001, 10, -4 }, { 161105, 10, -4 }, { 63082, 10, -4 }, { 220322, 10, -4 }, { 58927, 10, -4 }, { 205469, 10, -4 }, { 70095, 10, -4 }, { 165391, 10, -4 }, { 82185, 10, -4 }, { 151105, 10, -4 }, { 49172, 10, -4 }, { 210013, 10, -4 }, { 69801, 10, -4 }, { 53308, 10, -4 }, { 226056, 10, -4 }, { 224551, 10, -4 }, { 62871, 10, -4 }, { 160511, 10, -4 }, { 74826, 10, -4 }, { 91727, 10, -4 }, { 146134, 10, -4 }, { 146077, 10, -4 }, { 56301, 10, -4 }, { 176435, 10, -4 }, { 51066, 10, -4 }, { 194329, 10, -4 }, { 4424, 10, -3 }, { 20261, 10, -3 }, { 54158, 10, -4 }, { 167251, 10, -4 }, { 48908, 10, -4 }, { 185156, 10, -4 }, { 66746, 10, -4 }, { 50253, 10, -4 }, { 236018, 10, -4 }, { 234513, 10, -4 }, { 77009, 10, -4 }, { 93911, 10, -4 }, { 136134, 10, -4 }, { 136077, 10, -4 }, { 56972, 10, -4 }, { 240247, 10, -4 }, { 86552, 10, -4 }, { 131105, 10, -4 }, { 39272, 10, -4 }, { 184683, 10, -4 }, { 32138, 10, -4 }, { 3677, 10, -3 }, { 193098, 10, -4 }, { 175796, 10, -4 }, { 22502, 10, -4 }, { 27134, 10, -4 }, { 192625, 10, -4 }, { 175324, 10, -4 }, { 2, 10, 0 }, { 183739, 10, -4 }, { 1494, 10, -2 }, { 159882, 10, -4 }, { 19618, 10, -3 }, { 187264, 10, -4 }, { 146687, 10, -4 }, { 174612, 10, -4 }, { 158965, 10, -4 }, { 166678, 10, -4 }, { 204496, 10, -4 }, { 19333, 10, -3 }, { 170838, 10, -4 }, { 174711, 10, -4 }, { 208796, 10, -4 }, { 196929, 10, -4 }, { 185988, 10, -4 }, { 198093, 10, -4 }, { 192398, 10, -4 }, { 206111, 10, -4 }, { 120387, 10, -4 }, { 128105, 10, -4 }, { 201868, 10, -4 }, { 173851, 10, -4 }, { 104812, 10, -4 }, { 112529, 10, -4 }, { 200974, 10, -4 }, { 172958, 10, -4 }, { 76956, 10, -4 }, { 190937, 10, -4 }, { 97929, 10, -4 }, { 205208, 10, -4 }, { 10804, 10, -3 }, { 16831, 10, -3 }, { 8295, 10, -3 }, { 21688, 10, -3 }, { 99411, 10, -4 }, { 155354, 10, -4 }, { 46728, 10, -4 }, { 216111, 10, -4 }, { 7586, 10, -3 }, { 49142, 10, -4 }, { 223434, 10, -4 }, { 220996, 10, -4 }, { 69365, 10, -4 }, { 180011, 10, -4 }, { 63578, 10, -4 }, { 154348, 10, -4 }, { 68909, 10, -4 }, { 9629, 10, -3 }, { 149252, 10, -4 }, { 149159, 10, -4 }, { 38094, 10, -4 }, { 203182, 10, -4 }, { 485, 10, -2 }, { 166032, 10, -4 }, { 70912, 10, -4 }, { 44194, 10, -4 }, { 239573, 10, -4 }, { 237135, 10, -4 }, { 72446, 10, -4 }, { 99828, 10, -4 }, { 133052, 10, -4 }, { 132959, 10, -4 }, { 55078, 10, -4 }, { 246423, 10, -4 }, { 87906, 10, -4 }, { 124906, 10, -4 }, { 33689, 10, -4 }, { 41193, 10, -4 }, { 198607, 10, -4 }, { 17058, 10, -3 }, { 18079, 10, -4 }, { 25582, 10, -4 }, { 197842, 10, -4 }, { 169814, 10, -4 }, { 14026, 10, -4 }, { 183446, 10, -4 } }, y { { -67332, 10, -4 }, { -15509, 10, -4 }, { -61855, 10, -4 }, { 39984, 10, -4 }, { -42697, 10, -4 }, { 38333, 10, -4 }, { -38183, 10, -4 }, { 5867, 10, -3 }, { -57498, 10, -4 }, { 60556, 10, -4 }, { -35577, 10, -4 }, { -65016, 10, -4 }, { -60016, 10, -4 }, { -25586, 10, -4 }, { -7002, 10, -3 }, { -30964, 10, -4 }, { -44669, 10, -4 }, { -34601, 10, -4 }, { -60016, 10, -4 }, { -50016, 10, -4 }, { -50016, 10, -4 }, { -45016, 10, -4 }, { -75431, 10, -4 }, { -65084, 10, -4 }, { -3217, 10, -3 }, { -18478, 10, -4 }, { -49807, 10, -4 }, { -29323, 10, -4 }, { -65362, 10, -4 }, { -44947, 10, -4 }, { -78765, 10, -4 }, { -34772, 10, -4 }, { -42356, 10, -4 }, { -20277, 10, -4 }, { -76502, 10, -4 }, { -52968, 10, -4 }, { -60224, 10, -4 }, { -34531, 10, -4 }, { -80708, 10, -4 }, { -755, 10, -2 }, { -23277, 10, -4 }, { -8332, 10, -4 }, { -61734, 10, -4 }, { -20979, 10, -4 }, { -6195, 10, -3 }, { -17204, 10, -4 }, { -69033, 10, -4 }, { -31881, 10, -4 }, { -86824, 10, -4 }, { -57729, 10, -4 }, { -9081, 10, -3 }, { -75737, 10, -4 }, { -43828, 10, -4 }, { -3017, 10, -4 }, { -78726, 10, -4 }, { -39091, 10, -4 }, { -54271, 10, -4 }, { -7197, 10, -4 }, { -93785, 10, -4 }, { -67843, 10, -4 }, { -85892, 10, -4 }, { -5734, 10, -4 }, { -2, 10, -1 }, { -104213, 10, -4 }, { -48451, 10, -4 }, { -84739, 10, -4 }, { -4192, 10, -3 }, { -95759, 10, -4 }, { -19445, 10, -4 }, { -100951, 10, -4 }, { -73313, 10, -4 }, { -89393, 10, -4 }, { -94794, 10, -4 }, { -64987, 10, -4 }, { -101775, 10, -4 }, { -83466, 10, -4 }, { -84787, 10, -4 }, { -75087, 10, -4 }, { -87112, 10, -4 }, { -51415, 10, -4 }, { -64582, 10, -4 }, { -5524, 10, -4 }, { -85554, 10, -4 }, { -61938, 10, -4 }, { -77465, 10, -4 }, { -80282, 10, -4 }, { -6959, 10, -3 }, { -72028, 10, -4 }, { -71532, 10, -4 }, { -54879, 10, -4 }, { -55, 10, -4 }, { -101, 10, -3 }, { -68782, 10, -4 }, { -52129, 10, -4 }, { 993, 10, -3 }, { 8975, 10, -4 }, { -5908, 10, -3 }, { 14445, 10, -4 }, { -5633, 10, -3 }, { 2443, 10, -3 }, { -63427, 10, -4 }, { 29783, 10, -4 }, { -46589, 10, -4 }, { 28963, 10, -4 }, { -73334, 10, -4 }, { 25497, 10, -4 }, { -39491, 10, -4 }, { 2361, 10, -3 }, { -71784, 10, -4 }, { 41666, 10, -4 }, { -78265, 10, -4 }, { 32901, 10, -4 }, { -30778, 10, -4 }, { 3035, 10, -3 }, { -33213, 10, -4 }, { 39309, 10, -4 }, { -73928, 10, -4 }, { 5085, 10, -3 }, { -26567, 10, -4 }, { 47826, 10, -4 }, { -8345, 10, -3 }, { 51719, 10, -4 }, { -67273, 10, -4 }, { 59355, 10, -4 }, { -28711, 10, -4 }, { 57011, 10, -4 }, { -16808, 10, -4 }, { 47859, 10, -4 }, { -69716, 10, -4 }, { 68327, 10, -4 }, { -90857, 10, -4 }, { -85565, 10, -4 }, { 43526, 10, -4 }, { 60781, 10, -4 }, { -22065, 10, -4 }, { 65528, 10, -4 }, { -10038, 10, -4 }, { -13821, 10, -4 }, { 56536, 10, -4 }, { 39215, 10, -4 }, { -36903, 10, -4 }, { 68646, 10, -4 }, { -54062, 10, -4 }, { 69949, 10, -4 }, { -61003, 10, -4 }, { 75066, 10, -4 }, { -26996, 10, -4 }, { 72932, 10, -4 }, { -44165, 10, -4 }, { 74246, 10, -4 }, { -100379, 10, -4 }, { -95087, 10, -4 }, { 44395, 10, -4 }, { 6165, 10, -3 }, { -28, 10, -3 }, { -4063, 10, -4 }, { 56569, 10, -4 }, { 39248, 10, -4 }, { -102494, 10, -4 }, { 53457, 10, -4 }, { 2708, 10, -4 }, { 47925, 10, -4 }, { -41491, 10, -4 }, { 84235, 10, -4 }, { -48498, 10, -4 }, { -31809, 10, -4 }, { 89639, 10, -4 }, { 88821, 10, -4 }, { -45824, 10, -4 }, { -29135, 10, -4 }, { 99628, 10, -4 }, { 9881, 10, -3 }, { -36143, 10, -4 }, { 104213, 10, -4 }, { -7997, 10, -3 }, { -74398, 10, -4 }, { -32198, 10, -4 }, { -40036, 10, -4 }, { -5616, 10, -3 }, { -1818, 10, -3 }, { -88088, 10, -4 }, { -79064, 10, -4 }, { -4159, 10, -3 }, { -45619, 10, -4 }, { -92139, 10, -4 }, { -80917, 10, -4 }, { -53375, 10, -4 }, { -53035, 10, -4 }, { -73686, 10, -4 }, { -84982, 10, -4 }, { -65642, 10, -4 }, { -7492, 10, -3 }, { -77547, 10, -4 }, { -5057, 10, -3 }, { -2854, 10, -4 }, { -4401, 10, -4 }, { -73091, 10, -4 }, { -46114, 10, -4 }, { 13322, 10, -4 }, { 11774, 10, -4 }, { -56467, 10, -4 }, { 4417, 10, -3 }, { -75869, 10, -4 }, { 19418, 10, -4 }, { -40328, 10, -4 }, { 17434, 10, -4 }, { -84435, 10, -4 }, { 32127, 10, -4 }, { -2508, 10, -3 }, { 29228, 10, -4 }, { -75414, 10, -4 }, { 69447, 10, -4 }, { -89545, 10, -4 }, { -80973, 10, -4 }, { 37908, 10, -4 }, { 65861, 10, -4 }, { -43539, 10, -4 }, { 54436, 10, -4 }, { -15906, 10, -4 }, { 66203, 10, -4 }, { -11891, 10, -4 }, { -18019, 10, -4 }, { 61895, 10, -4 }, { 33836, 10, -4 }, { -60193, 10, -4 }, { 8124, 10, -3 }, { -24461, 10, -4 }, { 79011, 10, -4 }, { -104971, 10, -4 }, { -96399, 10, -4 }, { 39316, 10, -4 }, { 67269, 10, -4 }, { 3918, 10, -4 }, { -221, 10, -3 }, { 61948, 10, -4 }, { 33889, 10, -4 }, { -108398, 10, -4 }, { 53996, 10, -4 }, { 8758, 10, -4 }, { 47945, 10, -4 }, { -54501, 10, -4 }, { -27464, 10, -4 }, { 86796, 10, -4 }, { 85471, 10, -4 }, { -50169, 10, -4 }, { -23132, 10, -4 }, { 102978, 10, -4 }, { 101652, 10, -4 }, { -34485, 10, -4 }, { 110406, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, 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 { 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 12, 13, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 33, 34, 35, 36, 37, 38, 39, 39, 40, 41, 41, 42, 45, 45, 46, 46, 47, 48, 49, 49, 50, 50, 51, 51, 52, 52, 53, 53, 54, 54, 55, 56, 57, 58, 59, 60, 61, 62, 62, 63, 64, 64, 65, 65, 68, 69, 70, 71, 72, 72, 73, 74, 75, 76, 77, 81, 81, 82, 82, 83, 83, 84, 84, 85, 86, 89, 90, 91, 92, 93, 94, 95, 96, 99, 99, 100, 100, 101, 102, 105, 106, 109, 109, 110, 110, 115, 116, 117, 118, 119, 120, 121, 121, 122, 122, 125, 126, 127, 127, 128, 128, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 141, 142, 142, 143, 144, 151, 152, 153, 154, 155, 156, 157, 158, 163, 163, 164, 164, 165, 166, 167, 168, 169, 170, 171, 172 }, aid2 { 101, 109, 102, 110, 103, 115, 104, 116, 125, 141, 126, 142, 123, 143, 124, 144, 23, 24, 44, 21, 27, 22, 28, 21, 29, 22, 30, 22, 35, 39, 36, 40, 33, 41, 34, 42, 33, 37, 34, 38, 35, 37, 36, 38, 45, 46, 49, 50, 47, 48, 40, 51, 52, 42, 53, 54, 47, 57, 48, 58, 55, 56, 55, 59, 56, 60, 59, 61, 60, 61, 57, 62, 58, 63, 64, 65, 68, 69, 70, 71, 72, 63, 73, 74, 68, 70, 69, 71, 73, 74, 75, 76, 75, 76, 77, 78, 77, 78, 78, 89, 90, 91, 92, 85, 86, 87, 88, 87, 88, 93, 94, 95, 96, 97, 97, 98, 98, 101, 103, 102, 104, 105, 106, 111, 112, 111, 117, 112, 118, 119, 120, 123, 124, 125, 126, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 151, 152, 153, 154, 147, 148, 155, 156, 157, 158, 147, 149, 148, 150, 149, 150, 159, 159, 160, 160, 161, 161, 162, 162, 165, 166, 167, 168, 169, 170, 171, 172, 173, 173, 174, 174 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 0 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 785, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 4 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 12 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371F07FC0000000000000000000000018300001E3C78F163060C1 83060800000001FE00001C00100000000E08C11E0430C0F2C99000A00334634400828020210220 0899203064980820E2C0D1D1842408609000C8C8071080C00FC800020000100000900004000020 0001000008000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C164H76N10/c1-7-23-69(24-8-1)95-79-47-51-83(167-79) 97(71-27-11-3-12-28-71)87-55-59-91(171-87)101(92-60-56-88(172-92)98(72-29-13-4 -14-30-72)84-52-48-80(95)168-84)75-39-43-77(44-40-75)165-65-159-63-19-21-67-35 -37-68(38-36-67)22-20-64-160(66-166-78-45-41-76(42-46-78)102-93-61-57-89(173-9 3)99(73-31-15-5-16-32-73)85-53-49-81(169-85)96(70-25-9-2-10-26-70)82-50-54-86( 170-82)100(74-33-17-6-18-34-74)90-58-62-94(102)174-90)162-153-139-131-120-112- 105-103-104-106-111(105)124(131)132-121-113(106)110-115-108(104)117-116-107(10 3)114-109(112)118-125-133-122(114)127(116)137-138-128(117)123(115)134-126-119( 110)130(121)142-146-136(126)148-144(134)152(138)161(159)151(137)143(133)147-13 5(125)145(141(153)129(118)120)155(162)149-150(158(148)164(159,161)157(147)149) 156(146)163(160,162)154(142)140(132)139/h1-18,23-62,65-66,167,169,172,174H,19- 22,63-64H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "RXKWVQLCIIAIDM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 346, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 2185628797, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C164H76N10" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 218642524, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1CC2=CC=C(CCCC3(C45C36C7=C8C9=C3C%10=C%11C9=C9C%12=C%13C%14 =C%15C(=C6C8=C9%14)C6=C4C4=C8C5=C5C7=C3C3=C5C5=C8C7=C8C5=C5C3=C%10C3=C5C5=C8C8 =C9C5=C5C3=C%11C%12=C5C3=C%13C5%10C%15(C6=C6C4=C7C8=C6C5=C93)C%10(C1)C=NC1=CC= C(C=C1)C1=C3C=CC(=N3)C(=C3C=CC(=C(C4=NC(=C(C5=CC=C1N5)C1=CC=CC=C1)C=C4)C1=CC=C C=C1)N3)C1=CC=CC=C1)C=NC1=CC=C(C=C1)C1=C3C=CC(=N3)C(=C3C=CC(=C(C4=NC(=C(C5=CC= C1N5)C1=CC=CC=C1)C=C4)C1=CC=CC=C1)N3)C1=CC=CC=C1)C=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1CC2=CC=C(CCCC3(C45C36C7=C8C9=C3C%10=C%11C9=C9C%12=C%13C%14 =C%15C(=C6C8=C9%14)C6=C4C4=C8C5=C5C7=C3C3=C5C5=C8C7=C8C5=C5C3=C%10C3=C5C5=C8C8 =C9C5=C5C3=C%11C%12=C5C3=C%13C5%10C%15(C6=C6C4=C7C8=C6C5=C93)C%10(C1)C=NC1=CC= C(C=C1)C1=C3C=CC(=N3)C(=C3C=CC(=C(C4=NC(=C(C5=CC=C1N5)C1=CC=CC=C1)C=C4)C1=CC=C C=C1)N3)C1=CC=CC=C1)C=NC1=CC=C(C=C1)C1=C3C=CC(=N3)C(=C3C=CC(=C(C4=NC(=C(C5=CC= C1N5)C1=CC=CC=C1)C=C4)C1=CC=CC=C1)N3)C1=CC=CC=C1)C=C2" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 139, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 2184625442, 10, -6 } } }, count { heavy-atom 174, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 16 } }