PC-Compound ::= { id { id cid 441396 }, 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 }, element { cl, cl, cl, 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, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 19, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 39, 39, 39, 40, 41, 41, 42, 42, 42, 43, 43, 44, 44, 44, 45, 45, 46, 47, 47, 48, 48, 48, 49, 49, 50, 50, 51, 52, 53, 53, 54, 54, 55, 56, 56, 58, 58, 59, 59, 60, 61, 61, 61, 62, 62, 63, 64, 64, 65, 66, 66, 67, 67, 67, 68, 68, 69, 69, 70, 70, 70, 71, 71, 72, 72, 73, 74, 75, 76, 78, 78, 79, 79, 79, 81, 81, 81, 83, 83, 83, 84, 84, 86, 86, 86, 87, 87, 88, 88, 89, 89, 89, 90, 90, 91, 93, 94, 95, 95, 95, 96, 96, 96, 97, 98, 98, 100, 100, 100, 101, 102 }, aid2 { 63, 65, 178, 40, 41, 40, 42, 46, 47, 38, 121, 43, 124, 46, 50, 45, 125, 49, 126, 51, 58, 52, 59, 57, 60, 67, 157, 71, 158, 77, 80, 82, 85, 93, 174, 92, 97, 175, 99, 176, 99, 101, 177, 37, 116, 117, 56, 60, 130, 57, 61, 131, 62, 80, 144, 72, 77, 147, 68, 85, 148, 82, 89, 156, 81, 100, 160, 92, 171, 172, 38, 39, 44, 41, 103, 40, 104, 105, 106, 48, 107, 43, 46, 108, 45, 109, 110, 111, 112, 47, 113, 114, 49, 115, 118, 119, 120, 122, 123, 51, 52, 53, 54, 55, 127, 55, 128, 56, 57, 129, 63, 64, 65, 66, 62, 77, 78, 132, 79, 133, 73, 74, 134, 75, 76, 135, 68, 69, 136, 80, 137, 73, 74, 71, 75, 76, 72, 138, 82, 139, 140, 141, 142, 143, 84, 87, 92, 145, 146, 83, 85, 149, 86, 150, 151, 88, 152, 95, 96, 153, 94, 154, 90, 93, 91, 99, 155, 91, 97, 98, 94, 159, 161, 162, 163, 164, 165, 166, 102, 101, 167, 168, 169, 170, 102, 173 }, order { 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, single, single, single, single, double, double, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, double, 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, double, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 37, above 28, top 39, bottom 38, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 38, above 7, top 37, bottom 41, below 103, parity clockwise, type tetrahedral }, tetrahedral { center 40, above 4, top 5, bottom 39, below 106, parity clockwise, type tetrahedral }, tetrahedral { center 41, above 4, top 48, bottom 38, below 107, parity counterclockwise, type tetrahedral }, tetrahedral { center 42, above 5, top 46, bottom 43, below 108, parity counterclockwise, type tetrahedral }, tetrahedral { center 43, above 8, top 45, bottom 42, below 109, parity counterclockwise, type tetrahedral }, tetrahedral { center 45, above 10, top 43, bottom 47, below 113, parity clockwise, type tetrahedral }, tetrahedral { center 46, above 6, top 9, bottom 42, below 114, parity clockwise, type tetrahedral }, tetrahedral { center 47, above 6, top 45, bottom 49, below 115, parity clockwise, type tetrahedral }, tetrahedral { center 56, above 29, top 57, bottom 55, below 129, parity counterclockwise, type tetrahedral }, tetrahedral { center 61, above 30, top 77, bottom 78, below 132, parity clockwise, type tetrahedral }, tetrahedral { center 62, above 31, top 79, bottom 60, below 133, parity counterclockwise, type tetrahedral }, tetrahedral { center 67, above 16, top 68, bottom 69, below 136, parity clockwise, type tetrahedral }, tetrahedral { center 68, above 33, top 67, bottom 80, below 137, parity any, type tetrahedral }, tetrahedral { center 71, above 17, top 72, bottom 70, below 138, parity counterclockwise, type tetrahedral }, tetrahedral { center 72, above 32, top 71, bottom 82, below 139, parity clockwise, type tetrahedral }, tetrahedral { center 81, above 35, top 85, bottom 83, below 149, parity counterclockwise, type tetrahedral }, tetrahedral { center 89, above 34, top 99, bottom 91, below 155, parity counterclockwise, 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 }, conformers { { x { { 86602, 10, -4 }, { 52808, 10, -4 }, { 79957, 10, -4 }, { 60622, 10, -4 }, { 69282, 10, -4 }, { 86602, 10, -4 }, { 69282, 10, -4 }, { 86602, 10, -4 }, { 69282, 10, -4 }, { 103923, 10, -4 }, { 112583, 10, -4 }, { 86603, 10, -4 }, { 51962, 10, -4 }, { 60609, 10, -4 }, { 86602, 10, -4 }, { 130903, 10, -4 }, { 11585, 10, -4 }, { 25954, 10, -4 }, { 112583, 10, -4 }, { 0, 10, 0 }, { 121244, 10, -4 }, { 43301, 10, -4 }, { 81121, 10, -4 }, { 34641, 10, -4 }, { 33574, 10, -4 }, { 3486, 10, -3 }, { 0, 10, 0 }, { 82942, 10, -4 }, { 77942, 10, -4 }, { 51962, 10, -4 }, { 103923, 10, -4 }, { 25981, 10, -4 }, { 129904, 10, -4 }, { 866, 10, -3 }, { 138564, 10, -4 }, { 93368, 10, -4 }, { 77942, 10, -4 }, { 69282, 10, -4 }, { 77942, 10, -4 }, { 69282, 10, -4 }, { 60622, 10, -4 }, { 77942, 10, -4 }, { 86602, 10, -4 }, { 87942, 10, -4 }, { 95263, 10, -4 }, { 77942, 10, -4 }, { 95263, 10, -4 }, { 51961, 10, -4 }, { 103923, 10, -4 }, { 69282, 10, -4 }, { 77942, 10, -4 }, { 60622, 10, -4 }, { 77942, 10, -4 }, { 60622, 10, -4 }, { 69282, 10, -4 }, { 69282, 10, -4 }, { 60622, 10, -4 }, { 95263, 10, -4 }, { 43301, 10, -4 }, { 86603, 10, -4 }, { 43301, 10, -4 }, { 95263, 10, -4 }, { 95263, 10, -4 }, { 103923, 10, -4 }, { 43301, 10, -4 }, { 34641, 10, -4 }, { 121244, 10, -4 }, { 121244, 10, -4 }, { 112583, 10, -4 }, { 25981, 10, -4 }, { 17321, 10, -4 }, { 17321, 10, -4 }, { 103923, 10, -4 }, { 112583, 10, -4 }, { 34641, 10, -4 }, { 25981, 10, -4 }, { 34641, 10, -4 }, { 43301, 10, -4 }, { 97851, 10, -4 }, { 112583, 10, -4 }, { 138564, 10, -4 }, { 866, 10, -3 }, { 147224, 10, -4 }, { 34641, 10, -4 }, { 129904, 10, -4 }, { 155885, 10, -4 }, { 51962, 10, -4 }, { 34641, 10, -4 }, { 1732, 10, -3 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 9078, 10, -3 }, { 43301, 10, -4 }, { 51962, 10, -4 }, { 164545, 10, -4 }, { 155885, 10, -4 }, { 25981, 10, -4 }, { 866, 10, -3 }, { 27175, 10, -4 }, { 147224, 10, -4 }, { 866, 10, -3 }, { 1732, 10, -3 }, { 63912, 10, -4 }, { 80063, 10, -4 }, { 84048, 10, -4 }, { 63913, 10, -4 }, { 55252, 10, -4 }, { 72573, 10, -4 }, { 91972, 10, -4 }, { 87942, 10, -4 }, { 94142, 10, -4 }, { 87942, 10, -4 }, { 95263, 10, -4 }, { 72573, 10, -4 }, { 95263, 10, -4 }, { 89142, 10, -4 }, { 79842, 10, -4 }, { 55061, 10, -4 }, { 46592, 10, -4 }, { 48861, 10, -4 }, { 63912, 10, -4 }, { 99938, 10, -4 }, { 107908, 10, -4 }, { 91972, 10, -4 }, { 103923, 10, -4 }, { 117953, 10, -4 }, { 83312, 10, -4 }, { 55252, 10, -4 }, { 69282, 10, -4 }, { 77942, 10, -4 }, { 51962, 10, -4 }, { 49944, 10, -4 }, { 93658, 10, -4 }, { 103923, 10, -4 }, { 34641, 10, -4 }, { 125628, 10, -4 }, { 121244, 10, -4 }, { 11332, 10, -4 }, { 9959, 10, -4 }, { 103923, 10, -4 }, { 117953, 10, -4 }, { 34641, 10, -4 }, { 20611, 10, -4 }, { 98973, 10, -4 }, { 101407, 10, -4 }, { 10347, 10, -3 }, { 25981, 10, -4 }, { 135273, 10, -4 }, { 133195, 10, -4 }, { 15121, 10, -3 }, { 143239, 10, -4 }, { 29272, 10, -4 }, { 150515, 10, -4 }, { 57331, 10, -4 }, { 22085, 10, -4 }, { 3291, 10, -4 }, { 132507, 10, -4 }, { 14205, 10, -4 }, { 57331, 10, -4 }, { 133195, 10, -4 }, { 167645, 10, -4 }, { 169914, 10, -4 }, { 161445, 10, -4 }, { 149685, 10, -4 }, { 155885, 10, -4 }, { 162085, 10, -4 }, { 3291, 10, -4 }, { 144124, 10, -4 }, { 152594, 10, -4 }, { 150324, 10, -4 }, { 88984, 10, -4 }, { 99357, 10, -4 }, { 1732, 10, -3 }, { 48671, 10, -4 }, { 34641, 10, -4 }, { 39684, 10, -4 }, { 0, 10, 0 }, { 89957, 10, -4 } }, y { { 76199, 10, -4 }, { 74301, 10, -4 }, { 1793, 10, -2 }, { 1312, 10, -2 }, { 1162, 10, -2 }, { 962, 10, -2 }, { 1562, 10, -2 }, { 1262, 10, -2 }, { 962, 10, -2 }, { 1162, 10, -2 }, { 1012, 10, -2 }, { 862, 10, -2 }, { 862, 10, -2 }, { 412, 10, -2 }, { 662, 10, -2 }, { 68788, 10, -4 }, { 74392, 10, -4 }, { 61152, 10, -4 }, { 412, 10, -2 }, { 562, 10, -2 }, { 362, 10, -2 }, { 112, 10, -2 }, { 37058, 10, -4 }, { 62, 10, -2 }, { 30214, 10, -4 }, { 44297, 10, -4 }, { 62, 10, -2 }, { 14986, 10, -3 }, { 512, 10, -2 }, { 562, 10, -2 }, { 562, 10, -2 }, { 512, 10, -2 }, { 512, 10, -2 }, { 412, 10, -2 }, { 262, 10, -2 }, { 2481, 10, -3 }, { 1412, 10, -2 }, { 1462, 10, -2 }, { 1312, 10, -2 }, { 1262, 10, -2 }, { 1412, 10, -2 }, { 1112, 10, -2 }, { 1162, 10, -2 }, { 1412, 10, -2 }, { 1112, 10, -2 }, { 1012, 10, -2 }, { 1012, 10, -2 }, { 1462, 10, -2 }, { 962, 10, -2 }, { 862, 10, -2 }, { 812, 10, -2 }, { 812, 10, -2 }, { 712, 10, -2 }, { 712, 10, -2 }, { 662, 10, -2 }, { 562, 10, -2 }, { 512, 10, -2 }, { 812, 10, -2 }, { 812, 10, -2 }, { 562, 10, -2 }, { 512, 10, -2 }, { 512, 10, -2 }, { 712, 10, -2 }, { 862, 10, -2 }, { 712, 10, -2 }, { 862, 10, -2 }, { 662, 10, -2 }, { 562, 10, -2 }, { 712, 10, -2 }, { 712, 10, -2 }, { 662, 10, -2 }, { 562, 10, -2 }, { 662, 10, -2 }, { 812, 10, -2 }, { 662, 10, -2 }, { 812, 10, -2 }, { 562, 10, -2 }, { 412, 10, -2 }, { 41541, 10, -4 }, { 512, 10, -2 }, { 362, 10, -2 }, { 512, 10, -2 }, { 412, 10, -2 }, { 362, 10, -2 }, { 412, 10, -2 }, { 362, 10, -2 }, { 362, 10, -2 }, { 262, 10, -2 }, { 362, 10, -2 }, { 212, 10, -2 }, { 262, 10, -2 }, { 3447, 10, -3 }, { 212, 10, -2 }, { 262, 10, -2 }, { 412, 10, -2 }, { 262, 10, -2 }, { 112, 10, -2 }, { 212, 10, -2 }, { 37899, 10, -4 }, { 212, 10, -2 }, { 112, 10, -2 }, { 62, 10, -2 }, { 1493, 10, -2 }, { 125374, 10, -4 }, { 132277, 10, -4 }, { 1231, 10, -2 }, { 1381, 10, -2 }, { 1081, 10, -2 }, { 1193, 10, -2 }, { 135, 10, -1 }, { 1412, 10, -2 }, { 1474, 10, -2 }, { 1174, 10, -2 }, { 1043, 10, -2 }, { 95, 10, -1 }, { 14986, 10, -3 }, { 15523, 10, -3 }, { 151569, 10, -4 }, { 1493, 10, -2 }, { 140831, 10, -4 }, { 1593, 10, -2 }, { 91451, 10, -4 }, { 91451, 10, -4 }, { 1293, 10, -2 }, { 1224, 10, -2 }, { 981, 10, -2 }, { 681, 10, -2 }, { 681, 10, -2 }, { 477, 10, -2 }, { 45, 10, -1 }, { 624, 10, -2 }, { 45897, 10, -4 }, { 45211, 10, -4 }, { 924, 10, -2 }, { 924, 10, -2 }, { 70584, 10, -4 }, { 477, 10, -2 }, { 67805, 10, -4 }, { 6045, 10, -3 }, { 6, 10, 0 }, { 843, 10, -2 }, { 6, 10, 0 }, { 843, 10, -2 }, { 59933, 10, -4 }, { 36462, 10, -4 }, { 44161, 10, -4 }, { 45, 10, -1 }, { 543, 10, -2 }, { 331, 10, -2 }, { 4595, 10, -3 }, { 4595, 10, -3 }, { 393, 10, -2 }, { 331, 10, -2 }, { 393, 10, -2 }, { 40167, 10, -4 }, { 381, 10, -2 }, { 74777, 10, -4 }, { 80011, 10, -4 }, { 231, 10, -2 }, { 231, 10, -2 }, { 35831, 10, -4 }, { 443, 10, -2 }, { 4657, 10, -3 }, { 262, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 243, 10, -2 }, { 15831, 10, -4 }, { 181, 10, -2 }, { 2657, 10, -3 }, { 20426, 10, -4 }, { 23206, 10, -4 }, { 0, 10, 0 }, { 81, 10, -2 }, { 0, 10, 0 }, { 31267, 10, -4 }, { 0, 10, 0 }, { 1793, 10, -2 } }, style { annotation { wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, wedge-up, wavy, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-up, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 37, 38, 40, 41, 42, 43, 45, 46, 47, 50, 50, 51, 52, 53, 54, 56, 58, 58, 59, 59, 61, 62, 63, 64, 65, 66, 67, 68, 69, 69, 70, 70, 71, 72, 78, 78, 81, 84, 87, 88, 89, 90, 90, 91, 93, 97, 98, 101 }, aid2 { 28, 7, 5, 48, 5, 8, 10, 9, 49, 51, 52, 53, 54, 55, 55, 129, 63, 64, 65, 66, 132, 79, 73, 74, 75, 76, 16, 137, 73, 74, 75, 76, 17, 139, 84, 87, 35, 88, 94, 93, 99, 91, 97, 98, 94, 102, 101, 102 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 296, 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 26 }, { 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 20 }, { 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 13 }, { 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 '00000371F07FFE000600000000000000000000000000000000003468C1 830000000000015400001E02100800000DBEF19827320E82C00600880221D21800820800202540 0888818E8F881F773F87F73BB6782AE7F6159FB807FDFCFFCEA000032800184800400006500030 9000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C66H75Cl2N9O24.ClH/c1-23(2)12-34(71-5)58(88)76-49-5 1(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(2 2-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84) 50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60 (90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92;/h6-11,13-19,23-2 4,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H, 72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95);1H/t24-,34+,35-,4 2+,44-,46+,47+,48+,49?,50-,51+,52+,53+,54-,56+,57+,65-,66-;/m0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "LCTORFDMHNKUSG-QLDXIYARSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 1483406877, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C66H76Cl3N9O24" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 148571454, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1C(C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C( =O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9C(NC(=O)C(C(C1=CC(=C(O4)C=C 1)Cl)O)NC7=O)C(=O)O)O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)(C)N)O.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C @H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H](C(C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7 C8=CC(=C(C=C8)O)C9=C(C=C(C=C9[C@@H](NC(=O)[C@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)N C7=O)C(=O)O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)(C)N)O.Cl" }, { 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 { 531, 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 { 1483406877, 10, -6 } } }, count { heavy-atom 102, atom-chiral 18, atom-chiral-def 17, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers 970 } }