PC-Compound ::= { id { id cid 22835636 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 21, 22, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 25, 26, 26, 26, 26, 27, 27, 27, 28, 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, 46, 49, 49, 50, 50, 51, 51, 52, 52, 53, 53, 54, 54, 55, 56, 57, 58, 59, 60, 61, 61, 62, 62, 63, 63, 64, 64, 65, 66, 67, 67, 68, 68, 69, 70, 71, 72, 73, 74, 75, 75, 76, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 89, 90, 90, 91, 103, 103, 103, 104, 104, 104, 105, 105, 105, 106, 106, 106, 107, 107, 107, 108, 108, 108, 109, 109, 109, 110, 110, 110, 111, 111, 111, 112, 112, 112, 113, 113, 114, 114, 115, 115, 115, 116, 116, 116, 117, 117, 118, 118, 119, 119, 120, 120, 121, 121, 122, 122, 123, 123, 124, 124, 125, 125, 126, 126, 127, 128, 129, 130, 131, 131, 132, 132, 133, 133, 134, 134, 135, 135, 135, 136, 136, 136, 137, 138, 139, 139, 139, 140, 140, 140, 141, 142, 143, 143, 144, 144, 145, 145, 146, 146, 147, 147, 148, 148 }, aid2 { 95, 103, 96, 104, 97, 105, 98, 106, 99, 107, 100, 108, 101, 109, 102, 110, 95, 96, 97, 98, 99, 100, 101, 102, 127, 145, 147, 128, 146, 148, 129, 143, 147, 130, 144, 148, 23, 29, 33, 35, 24, 30, 34, 36, 29, 37, 43, 30, 38, 44, 27, 31, 39, 41, 28, 32, 40, 42, 31, 49, 51, 32, 50, 52, 95, 97, 96, 98, 99, 101, 100, 102, 45, 57, 46, 58, 53, 55, 54, 56, 47, 63, 48, 64, 46, 61, 45, 62, 48, 67, 47, 68, 59, 65, 60, 66, 47, 48, 69, 75, 70, 76, 73, 79, 74, 80, 56, 57, 55, 58, 59, 60, 71, 72, 77, 78, 69, 72, 70, 71, 65, 81, 66, 82, 85, 86, 73, 82, 74, 81, 83, 84, 78, 77, 89, 90, 79, 87, 80, 88, 83, 84, 91, 92, 93, 94, 85, 86, 87, 88, 93, 94, 92, 94, 91, 93, 92, 111, 149, 150, 112, 151, 152, 113, 153, 154, 114, 155, 156, 115, 157, 158, 116, 159, 160, 117, 161, 162, 118, 163, 164, 165, 166, 167, 168, 169, 170, 119, 121, 120, 122, 171, 172, 173, 174, 175, 176, 123, 125, 124, 126, 131, 135, 132, 136, 127, 177, 128, 178, 133, 139, 134, 140, 129, 179, 130, 180, 137, 138, 141, 142, 137, 181, 138, 182, 141, 183, 142, 184, 185, 186, 187, 188, 189, 190, 143, 144, 191, 192, 193, 194, 195, 196, 145, 146, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, double, single, double, double, single, single, double, double, single, double, single, single, double, single, double, single, single, double, single, double, single, double, single, double, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, double, single, single, double, double, 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, double, single, double, single, single, single, single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, 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, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 21, above 23, top 29, bottom 33, below 35, parity any, type tetrahedral }, tetrahedral { center 22, above 24, top 30, bottom 34, below 36, parity any, type tetrahedral }, tetrahedral { center 23, above 21, top 29, bottom 37, below 43, parity any, type tetrahedral }, tetrahedral { center 24, above 22, top 30, bottom 38, below 44, parity any, type tetrahedral }, tetrahedral { center 25, above 27, top 31, bottom 39, below 41, parity any, type tetrahedral }, tetrahedral { center 26, above 28, top 32, bottom 40, below 42, parity any, type tetrahedral }, tetrahedral { center 27, above 25, top 31, bottom 49, below 51, parity any, type tetrahedral }, tetrahedral { center 28, above 26, top 32, bottom 50, below 52, parity any, type tetrahedral }, tetrahedral { center 29, above 21, top 23, bottom 95, below 97, parity any, type tetrahedral }, tetrahedral { center 30, above 22, top 24, bottom 96, below 98, parity any, type tetrahedral }, tetrahedral { center 31, above 25, top 27, bottom 99, below 101, parity any, type tetrahedral }, tetrahedral { center 32, above 26, top 28, bottom 100, below 102, 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 }, conformers { { x { { 95, 10, -1 }, { 475, 10, -2 }, { 1425, 10, -2 }, { 74643, 10, -4 }, { 855, 10, -2 }, { 25, 10, -1 }, { 1235, 10, -2 }, { 45, 10, -1 }, { 31667, 10, -4 }, { 61071, 10, -4 }, { 174167, 10, -4 }, { 88214, 10, -4 }, { 1045, 10, -2 }, { 35, 10, -1 }, { 1425, 10, -2 }, { 55, 10, -1 }, { 183667, 10, -4 }, { 171, 10, -1 }, { 169643, 10, -4 }, { 475, 10, -2 }, { 31667, 10, -4 }, { 57, 10, -1 }, { 95, 10, -1 }, { 69667, 10, -4 }, { 135, 10, -1 }, { 7308, 10, -4 }, { 145, 10, -1 }, { 6333, 10, -4 }, { 95, 10, -1 }, { 82333, 10, -4 }, { 1425, 10, -2 }, { 19, 10, -1 }, { 15833, 10, -4 }, { 82333, 10, -4 }, { 475, 10, -2 }, { 51154, 10, -4 }, { 79167, 10, -4 }, { 75, 10, -1 }, { 133, 10, -1 }, { 10556, 10, -4 }, { 115357, 10, -4 }, { 95, 10, -1 }, { 110833, 10, -4 }, { 69667, 10, -4 }, { 10556, 10, -4 }, { 107667, 10, -4 }, { 95, 10, -1 }, { 115, 10, -1 }, { 145667, 10, -4 }, { 6333, 10, -4 }, { 155, 10, -1 }, { 19, 10, -1 }, { 52778, 10, -4 }, { 73889, 10, -4 }, { 73889, 10, -4 }, { 52778, 10, -4 }, { 31667, 10, -4 }, { 80385, 10, -4 }, { 137222, 10, -4 }, { 65769, 10, -4 }, { 120333, 10, -4 }, { 21923, 10, -4 }, { 116111, 10, -4 }, { 105, 10, -1 }, { 158333, 10, -4 }, { 95, 10, -1 }, { 95, 10, -1 }, { 95, 10, -1 }, { 133, 10, -1 }, { 31667, 10, -4 }, { 31667, 10, -4 }, { 124231, 10, -4 }, { 156071, 10, -4 }, { 95, 10, -1 }, { 145667, 10, -4 }, { 5, 10, -1 }, { 137222, 10, -4 }, { 36538, 10, -4 }, { 158333, 10, -4 }, { 15, 10, -1 }, { 116111, 10, -4 }, { 101786, 10, -4 }, { 138846, 10, -4 }, { 44333, 10, -4 }, { 158333, 10, -4 }, { 57, 10, -1 }, { 153462, 10, -4 }, { 65, 10, -1 }, { 128929, 10, -4 }, { 107667, 10, -4 }, { 120333, 10, -4 }, { 125, 10, -1 }, { 109615, 10, -4 }, { 33929, 10, -4 }, { 475, 10, -2 }, { 85, 10, -1 }, { 158333, 10, -4 }, { 95, 10, -1 }, { 116111, 10, -4 }, { 31667, 10, -4 }, { 137222, 10, -4 }, { 44333, 10, -4 }, { 1425, 10, -2 }, { 52778, 10, -4 }, { 179444, 10, -4 }, { 73889, 10, -4 }, { 116111, 10, -4 }, { 6786, 10, -4 }, { 137222, 10, -4 }, { 20357, 10, -4 }, { 158333, 10, -4 }, { 475, 10, -2 }, { 179444, 10, -4 }, { 665, 10, -2 }, { 174167, 10, -4 }, { 10556, 10, -4 }, { 158333, 10, -4 }, { 31667, 10, -4 }, { 168077, 10, -4 }, { 73889, 10, -4 }, { 182692, 10, -4 }, { 95, 10, -1 }, { 1805, 10, -2 }, { 95, 10, -2 }, { 1615, 10, -2 }, { 285, 10, -2 }, { 183667, 10, -4 }, { 1425, 10, -2 }, { 158333, 10, -4 }, { 52778, 10, -4 }, { 158333, 10, -4 }, { 79167, 10, -4 }, { 179444, 10, -4 }, { 10556, 10, -4 }, { 171, 10, -1 }, { 110833, 10, -4 }, { 171, 10, -1 }, { 133, 10, -1 }, { 179444, 10, -4 }, { 31667, 10, -4 }, { 183214, 10, -4 }, { 15833, 10, -4 }, { 165, 10, -1 }, { 57, 10, -1 }, { 175, 10, -1 }, { 19, 10, -1 }, { 185, 10, -1 }, { 95, 10, -1 }, { 159269, 10, -4 }, { 132122, 10, -4 }, { 67607, 10, -4 }, { 34806, 10, -4 }, { 197173, 10, -4 }, { 185282, 10, -4 }, { 86754, 10, -4 }, { 56264, 10, -4 }, { 101099, 10, -4 }, { 123631, 10, -4 }, { -4736, 10, -4 }, { -9468, 10, -4 }, { 120461, 10, -4 }, { 139685, 10, -4 }, { 10326, 10, -4 }, { 5066, 10, -4 }, { 145365, 10, -4 }, { 170778, 10, -4 }, { 171302, 10, -4 }, { 30121, 10, -4 }, { 42914, 10, -4 }, { 64879, 10, -4 }, { 168312, 10, -4 }, { 19116, 10, -3 }, { 180021, 10, -4 }, { -7107, 10, -4 }, { 13885, 10, -4 }, { 28218, 10, -4 }, { 200549, 10, -4 }, { 85697, 10, -4 }, { 179467, 10, -4 }, { 12004, 10, -4 }, { 140468, 10, -4 }, { 65821, 10, -4 }, { 161498, 10, -4 }, { -7202, 10, -4 }, { 15319, 10, -3 }, { 173421, 10, -4 }, { 18881, 10, -3 }, { 102277, 10, -4 }, { 12664, 10, -3 }, { 11939, 10, -3 }, { 161491, 10, -4 }, { 178583, 10, -4 }, { 197398, 10, -4 }, { 20336, 10, -4 }, { 4562, 10, -3 }, { 42997, 10, -4 }, { 150425, 10, -4 }, { 182971, 10, -4 }, { 39841, 10, -4 }, { 59881, 10, -4 }, { 160469, 10, -4 }, { 160863, 10, -4 }, { 1125, 10, -4 }, { 1994, 10, -3 }, { 196689, 10, -4 }, { 167532, 10, -4 }, { 8248, 10, -3 }, { 98629, 10, -4 } }, y { { 0, 10, 0 }, { -22, 10, 0 }, { -835, 10, -2 }, { -2215, 10, -2 }, { -2635, 10, -2 }, { -198, 10, -1 }, { -258, 10, -1 }, { -2035, 10, -2 }, { -435, 10, -2 }, { -2235, 10, -2 }, { -815, 10, -2 }, { -218, 10, -1 }, { -2615, 10, -2 }, { -2, 10, 1 }, { -26, 10, 0 }, { -2015, 10, -2 }, { -178, 10, -1 }, { -3235, 10, -2 }, { -2235, 10, -2 }, { -3015, 10, -2 }, { -635, 10, -2 }, { -1635, 10, -2 }, { -615, 10, -2 }, { -1815, 10, -2 }, { -2015, 10, -2 }, { -1435, 10, -2 }, { -198, 10, -1 }, { -1635, 10, -2 }, { -415, 10, -2 }, { -178, 10, -1 }, { -218, 10, -1 }, { -1615, 10, -2 }, { -835, 10, -2 }, { -158, 10, -1 }, { -815, 10, -2 }, { -14, 10, 0 }, { -78, 10, -1 }, { -2, 10, 1 }, { -178, 10, -1 }, { -1235, 10, -2 }, { -2235, 10, -2 }, { -1235, 10, -2 }, { -8, 10, 0 }, { -1615, 10, -2 }, { -1035, 10, -2 }, { -1835, 10, -2 }, { -1035, 10, -2 }, { -2, 10, 1 }, { -18, 10, 0 }, { -1835, 10, -2 }, { -2, 10, 1 }, { -1815, 10, -2 }, { -98, 10, -1 }, { -12, 10, 0 }, { -1, 10, 1 }, { -118, 10, -1 }, { -1015, 10, -2 }, { -1415, 10, -2 }, { -98, 10, -1 }, { -1435, 10, -2 }, { -1615, 10, -2 }, { -1415, 10, -2 }, { -1015, 10, -2 }, { -198, 10, -1 }, { -1, 10, 1 }, { -18, 10, 0 }, { -2435, 10, -2 }, { -138, 10, -1 }, { -158, 10, -1 }, { -158, 10, -1 }, { -1215, 10, -2 }, { -1435, 10, -2 }, { -22, 10, 0 }, { -16, 10, 0 }, { -16, 10, 0 }, { -2035, 10, -2 }, { -118, 10, -1 }, { -138, 10, -1 }, { -1835, 10, -2 }, { -2015, 10, -2 }, { -1215, 10, -2 }, { -22, 10, 0 }, { -1415, 10, -2 }, { -16, 10, 0 }, { -12, 10, 0 }, { -1835, 10, -2 }, { -138, 10, -1 }, { -198, 10, -1 }, { -2215, 10, -2 }, { -1635, 10, -2 }, { -1815, 10, -2 }, { -2035, 10, -2 }, { -14, 10, 0 }, { -218, 10, -1 }, { -235, 10, -2 }, { -2035, 10, -2 }, { -58, 10, -1 }, { -2015, 10, -2 }, { -2415, 10, -2 }, { -178, 10, -1 }, { -238, 10, -1 }, { -18, 10, 0 }, { -215, 10, -2 }, { -238, 10, -1 }, { -1035, 10, -2 }, { -24, 10, 0 }, { -2815, 10, -2 }, { -2235, 10, -2 }, { -278, 10, -1 }, { -2215, 10, -2 }, { -38, 10, -1 }, { -258, 10, -1 }, { -1235, 10, -2 }, { -26, 10, 0 }, { -3015, 10, -2 }, { -2435, 10, -2 }, { -28, 10, 0 }, { -2415, 10, -2 }, { -14, 10, 0 }, { -28, 10, 0 }, { -1435, 10, -2 }, { -2835, 10, -2 }, { -2615, 10, -2 }, { -2635, 10, -2 }, { -2635, 10, -2 }, { -2615, 10, -2 }, { -158, 10, -1 }, { -3035, 10, -2 }, { -24, 10, 0 }, { -278, 10, -1 }, { -1635, 10, -2 }, { -298, 10, -1 }, { -2435, 10, -2 }, { -2835, 10, -2 }, { -1615, 10, -2 }, { -3, 10, 1 }, { -1815, 10, -2 }, { -32, 10, 0 }, { -2835, 10, -2 }, { -2815, 10, -2 }, { -2215, 10, -2 }, { -3035, 10, -2 }, { -2035, 10, -2 }, { -3215, 10, -2 }, { -2015, 10, -2 }, { -3235, 10, -2 }, { -198, 10, -1 }, { -318, 10, -1 }, { -15031, 10, -4 }, { -36175, 10, -4 }, { -248157, 10, -4 }, { -238245, 10, -4 }, { -106459, 10, -4 }, { -86501, 10, -4 }, { -252552, 10, -4 }, { -236477, 10, -4 }, { -291384, 10, -4 }, { -265175, 10, -4 }, { -209704, 10, -4 }, { -231173, 10, -4 }, { -28449, 10, -3 }, { -295804, 10, -4 }, { -206586, 10, -4 }, { -230947, 10, -4 }, { -50445, 10, -4 }, { -50969, 10, -4 }, { -25555, 10, -4 }, { -253414, 10, -4 }, { -275379, 10, -4 }, { -262586, 10, -4 }, { -318494, 10, -4 }, { -307354, 10, -4 }, { -284506, 10, -4 }, { -246829, 10, -4 }, { -261163, 10, -4 }, { -240171, 10, -4 }, { -141455, 10, -4 }, { -298879, 10, -4 }, { -264, 10, -1 }, { -268638, 10, -4 }, { -165475, 10, -4 }, { -31004, 10, -3 }, { -242502, 10, -4 }, { -286281, 10, -4 }, { -163921, 10, -4 }, { -17931, 10, -3 }, { -159079, 10, -4 }, { -315806, 10, -4 }, { -308557, 10, -4 }, { -284194, 10, -4 }, { -282639, 10, -4 }, { -301453, 10, -4 }, { -284361, 10, -4 }, { -295453, 10, -4 }, { -29283, 10, -3 }, { -267547, 10, -4 }, { -192983, 10, -4 }, { -203843, 10, -4 }, { -32685, 10, -3 }, { -339241, 10, -4 }, { -190922, 10, -4 }, { -2126, 10, -2 }, { -325378, 10, -4 }, { -341449, 10, -4 }, { -211654, 10, -4 }, { -193767, 10, -4 }, { -330897, 10, -4 }, { -300396, 10, -4 } }, style { annotation { 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, 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 { 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 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, 46, 49, 49, 50, 50, 51, 51, 52, 52, 53, 53, 54, 54, 55, 56, 57, 58, 59, 60, 61, 61, 62, 62, 63, 63, 64, 64, 65, 66, 67, 67, 68, 68, 69, 70, 71, 72, 73, 74, 75, 75, 76, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 89, 90, 90, 91, 113, 113, 114, 114, 117, 117, 118, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134 }, aid2 { 35, 36, 43, 44, 41, 42, 49, 50, 95, 96, 99, 100, 45, 57, 46, 58, 53, 55, 54, 56, 47, 63, 48, 64, 46, 61, 45, 62, 48, 67, 47, 68, 59, 65, 60, 66, 47, 48, 69, 75, 70, 76, 73, 79, 74, 80, 56, 57, 55, 58, 59, 60, 71, 72, 77, 78, 69, 72, 70, 71, 65, 81, 66, 82, 85, 86, 73, 82, 74, 81, 83, 84, 78, 77, 89, 90, 79, 87, 80, 88, 83, 84, 91, 92, 93, 94, 85, 86, 87, 88, 93, 94, 92, 94, 91, 93, 92, 119, 121, 120, 122, 123, 125, 124, 126, 131, 132, 127, 128, 133, 134, 129, 130, 137, 138, 141, 142, 137, 138, 141, 142 } } } } } }, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 651, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 20 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 12 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371F07FBE00000000000000000000001830000183060C183C78F1 E3060C000000015400001E00000000000E08E1980633C8C3000400880224D24800820000210200 008801086C88882636C8F1998630086DE003C8E827B8C8F08FC800024000120000900004800024 0001000008000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C128H60N4O16/c1-9-141-109(133)125-113(137)145-25-39 -17-43-35(13-31(39)5)21-131-29-129(43)23-37-15-33(7)42(20-45(37)131)28-148-116 (140)128(112(136)144-12-4)120-98-71-55-49-47-52-53-54-51-48-50-56-58-60-64-82- 74(58)94-66(50)70(54)96-68(52)78-62(47)80(71)102(120)90-92-106(82)124(104(78)9 0)118(94,96)126(124,110(134)142-10-2)114(138)146-26-40-18-44-36(14-32(40)6)22- 132-30-130(44)24-38-16-34(8)41(19-46(38)132)27-147-115(139)127(111(135)143-11- 3)119-97-72(56)79-61(48)77-67(51)95-69(53)65(49)93-73-57(55)59-63-81(73)105-91 (89(101(79)119)103(77)123(105,125)117(93,95)125)107-83(63)87-85(75(59)98)100-8 8(84(64)108(92)122(100,120)128)86(76(60)97)99(87)121(107,119)127/h13-20H,9-12, 21-30H2,1-8H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "WIWBAMKDWLKITK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 212, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 1909403787, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C128H60N4O16" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 19098632, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCOC(=O)C12C(=O)OCC3=C(C=C4CN5CN(C4=C3)CC6=CC(=C(COC(=O)C7(C 89C73C4=C7C%10=C%11C%12=C4C4=C8C8=C%13C9=C9C%14=C%15C%16=C(C7=C3%14)C3=C%10C7= C%10C%14=C3C%16=C3C%16=C%17C%18=C%19C(=C%14%16)C%14=C%10C11C7=C%11C7=C%12C%10= C%11C%12=C7C12C1=C%12C2=C(C%19=C%141)C1=C7C22C%11%11C2(C(=O)OCC2=C(C=C%12CN%14 CN(C%12=C2)CC2=CC(=C(COC(=O)C%12(C33C%15%12C9=C9C%13=C(C7=C8C%11=C%104)C(=C%18 1)C9=C3%17)C(=O)OCC)C=C2%14)C)C)C(=O)OCC)C(=O)OCC)C=C65)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCOC(=O)C12C(=O)OCC3=C(C=C4CN5CN(C4=C3)CC6=CC(=C(COC(=O)C7(C 89C73C4=C7C%10=C%11C%12=C4C4=C8C8=C%13C9=C9C%14=C%15C%16=C(C7=C3%14)C3=C%10C7= C%10C%14=C3C%16=C3C%16=C%17C%18=C%19C(=C%14%16)C%14=C%10C11C7=C%11C7=C%12C%10= C%11C%12=C7C12C1=C%12C2=C(C%19=C%141)C1=C7C22C%11%11C2(C(=O)OCC2=C(C=C%12CN%14 CN(C%12=C2)CC2=CC(=C(COC(=O)C%12(C33C%15%12C9=C9C%13=C(C7=C8C%11=C%104)C(=C%18 1)C9=C3%17)C(=O)OCC)C=C2%14)C)C)C(=O)OCC)C(=O)OCC)C=C65)C)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 223, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 1908400432, 10, -6 } } }, count { heavy-atom 148, atom-chiral 12, atom-chiral-def 0, atom-chiral-undef 12, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }