PC-Compounds ::= { { id { id cid 11979956 }, 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, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, 312, 313, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324 }, element { 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, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31, 32, 33, 33, 34, 34, 35, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 45, 45, 45, 46, 46, 46, 47, 47, 48, 48, 49, 49, 50, 50, 51, 51, 51, 52, 52, 52, 53, 53, 53, 54, 54, 54, 55, 55, 56, 56, 57, 57, 58, 58, 61, 61, 61, 62, 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, 77, 78, 78, 78, 79, 79, 80, 80, 80, 81, 81, 81, 82, 82, 82, 83, 83, 83, 84, 84, 85, 85, 86, 86, 86, 87, 87, 88, 88, 89, 89, 89, 90, 90, 90, 91, 91, 92, 92, 93, 93, 93, 94, 94, 95, 95, 96, 96, 97, 97, 97, 98, 98, 98, 99, 100, 101, 101, 102, 102, 103, 103, 103, 104, 104, 104, 105, 105, 106, 106, 107, 107, 107, 108, 108, 108, 110, 110, 110, 111, 111, 111, 113, 113, 113, 114, 114, 114, 115, 115, 115, 116, 116, 116, 117, 117, 118, 118, 119, 119, 119, 120, 120, 120, 121, 121, 121, 122, 122, 122, 123, 123, 123, 124, 124, 124, 125, 125, 126, 126, 127, 127, 128, 128, 129, 129, 130, 130, 131, 131, 131, 132, 132, 132, 133, 133, 134, 134, 135, 135, 136, 136, 137, 138, 139, 139, 140, 140, 141, 141, 142, 142, 143, 144, 145, 145, 146, 146, 147, 147, 148, 148, 149, 149, 150, 150, 151, 151, 152, 152, 153, 153, 154, 154 }, aid2 { 41, 42, 44, 45, 41, 183, 44, 184, 47, 185, 49, 186, 57, 63, 58, 65, 55, 205, 56, 206, 63, 75, 65, 76, 59, 208, 60, 209, 59, 60, 64, 225, 66, 229, 67, 230, 68, 231, 71, 232, 73, 234, 79, 236, 87, 246, 88, 247, 94, 254, 99, 100, 107, 109, 108, 112, 109, 112, 125, 305, 126, 306, 137, 138, 69, 220, 221, 70, 223, 224, 155, 321, 322, 156, 323, 324, 48, 51, 43, 53, 157, 47, 59, 158, 50, 52, 46, 54, 159, 49, 60, 160, 48, 161, 162, 163, 50, 164, 165, 166, 55, 167, 168, 56, 169, 170, 57, 171, 172, 58, 173, 174, 61, 175, 62, 176, 72, 177, 74, 178, 64, 179, 180, 66, 181, 182, 67, 187, 77, 188, 68, 189, 78, 190, 69, 191, 70, 192, 71, 193, 73, 194, 75, 195, 84, 196, 76, 197, 85, 198, 81, 199, 82, 200, 79, 201, 202, 80, 203, 204, 83, 207, 86, 210, 211, 212, 213, 214, 215, 216, 217, 87, 218, 219, 91, 222, 92, 226, 88, 227, 228, 89, 233, 90, 235, 93, 237, 238, 94, 239, 240, 95, 241, 96, 242, 97, 243, 244, 98, 245, 101, 248, 102, 249, 99, 250, 251, 100, 252, 253, 103, 104, 105, 255, 106, 256, 109, 257, 258, 112, 259, 260, 117, 261, 118, 262, 110, 113, 263, 111, 114, 264, 115, 121, 265, 116, 122, 266, 123, 127, 267, 124, 128, 268, 119, 269, 270, 120, 271, 272, 129, 273, 130, 274, 125, 275, 276, 126, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 131, 291, 132, 292, 133, 293, 134, 294, 135, 295, 136, 296, 137, 297, 298, 138, 299, 300, 139, 301, 140, 302, 141, 303, 142, 304, 145, 146, 143, 307, 144, 308, 143, 309, 144, 310, 311, 312, 147, 148, 149, 150, 151, 313, 152, 314, 153, 315, 154, 316, 155, 317, 155, 318, 156, 319, 156, 320 }, 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, single, single, single, single, double, double, 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, single, single, single, single, 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, 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, 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, double, single, double, 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, 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, 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, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, 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 } }, stereo { tetrahedral { center 41, above 1, top 3, bottom 48, below 51, parity any, type tetrahedral }, tetrahedral { center 42, above 1, top 43, bottom 53, below 157, parity any, type tetrahedral }, tetrahedral { center 43, above 42, top 47, bottom 59, below 158, parity any, type tetrahedral }, tetrahedral { center 44, above 2, top 4, bottom 50, below 52, parity any, type tetrahedral }, tetrahedral { center 45, above 2, top 46, bottom 54, below 159, parity any, type tetrahedral }, tetrahedral { center 46, above 45, top 49, bottom 60, below 160, parity any, type tetrahedral }, tetrahedral { center 47, above 5, top 43, bottom 48, below 161, parity any, type tetrahedral }, tetrahedral { center 49, above 6, top 46, bottom 50, below 164, parity any, type tetrahedral }, tetrahedral { center 55, above 9, top 51, bottom 61, below 175, parity any, type tetrahedral }, tetrahedral { center 56, above 10, top 52, bottom 62, below 176, parity any, type tetrahedral }, tetrahedral { center 57, above 7, top 53, bottom 72, below 177, parity any, type tetrahedral }, tetrahedral { center 58, above 8, top 54, bottom 74, below 178, parity any, type tetrahedral }, tetrahedral { center 63, above 7, top 67, bottom 11, below 187, parity counterclockwise, type tetrahedral }, tetrahedral { center 64, above 17, top 61, bottom 77, below 188, parity any, type tetrahedral }, tetrahedral { center 65, above 8, top 68, bottom 12, below 189, parity counterclockwise, type tetrahedral }, tetrahedral { center 66, above 18, top 62, bottom 78, below 190, parity any, type tetrahedral }, tetrahedral { center 67, above 19, top 69, bottom 63, below 191, parity counterclockwise, type tetrahedral }, tetrahedral { center 68, above 20, top 70, bottom 65, below 192, parity counterclockwise, type tetrahedral }, tetrahedral { center 69, above 37, top 71, bottom 67, below 193, parity counterclockwise, type tetrahedral }, tetrahedral { center 70, above 38, top 73, bottom 68, below 194, parity counterclockwise, type tetrahedral }, tetrahedral { center 71, above 21, top 69, bottom 75, below 195, parity clockwise, type tetrahedral }, tetrahedral { center 73, above 22, top 70, bottom 76, below 197, parity clockwise, type tetrahedral }, tetrahedral { center 75, above 11, top 71, bottom 81, below 199, parity clockwise, type tetrahedral }, tetrahedral { center 76, above 12, top 73, bottom 82, below 200, parity clockwise, type tetrahedral }, tetrahedral { center 79, above 23, top 77, bottom 83, below 207, parity any, type tetrahedral }, tetrahedral { center 87, above 24, top 83, bottom 89, below 233, parity any, type tetrahedral }, tetrahedral { center 88, above 25, top 86, bottom 90, below 235, parity any, type tetrahedral }, tetrahedral { center 94, above 26, top 90, bottom 98, below 245, parity any, type tetrahedral }, tetrahedral { center 107, above 29, top 110, bottom 113, below 263, parity any, type tetrahedral }, tetrahedral { center 108, above 30, top 111, bottom 114, below 264, parity any, type tetrahedral }, tetrahedral { center 110, above 107, top 115, bottom 121, below 265, parity any, type tetrahedral }, tetrahedral { center 111, above 108, top 116, bottom 122, below 266, parity any, type tetrahedral }, tetrahedral { center 113, above 107, top 123, bottom 127, below 267, parity any, type tetrahedral }, tetrahedral { center 114, above 108, top 124, bottom 128, below 268, parity any, type tetrahedral }, tetrahedral { center 125, above 33, top 119, bottom 131, below 291, parity any, type tetrahedral }, tetrahedral { center 126, above 34, top 120, bottom 132, below 292, parity any, type tetrahedral }, planar { left 72, ltop 57, lbottom 196, right 84, rtop 222, rbottom 91, parity opposite, type planar }, planar { left 74, ltop 58, lbottom 198, right 85, rtop 226, rbottom 92, parity opposite, type planar }, planar { left 91, ltop 84, lbottom 241, right 95, rtop 248, rbottom 101, parity opposite, type planar }, planar { left 92, ltop 85, lbottom 242, right 96, rtop 249, rbottom 102, parity opposite, type planar }, planar { left 101, ltop 95, lbottom 255, right 105, rtop 261, rbottom 117, parity opposite, type planar }, planar { left 102, ltop 96, lbottom 256, right 106, rtop 262, rbottom 118, parity opposite, type planar }, planar { left 117, ltop 105, lbottom 273, right 129, rtop 295, rbottom 135, parity opposite, type planar }, planar { left 118, ltop 106, lbottom 274, right 130, rtop 296, rbottom 136, parity opposite, type planar }, planar { left 127, ltop 113, lbottom 293, right 133, rtop 301, rbottom 139, parity opposite, type planar }, planar { left 128, ltop 114, lbottom 294, right 134, rtop 302, rbottom 140, parity opposite, type planar }, planar { left 135, ltop 129, lbottom 303, right 141, rtop 309, rbottom 143, parity opposite, type planar }, planar { left 136, ltop 130, lbottom 304, right 142, rtop 310, rbottom 144, parity opposite, type planar }, planar { left 139, ltop 133, lbottom 307, right 143, rtop 311, rbottom 141, parity opposite, type planar }, planar { left 140, ltop 134, lbottom 308, right 144, rtop 312, rbottom 142, parity opposite, type planar } }, 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, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, 312, 313, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324 }, conformers { { x { { 221876, 10, -4 }, { 203875, 10, -4 }, { 221876, 10, -4 }, { 221196, 10, -4 }, { 247856, 10, -4 }, { 229856, 10, -4 }, { 221876, 10, -4 }, { 193875, 10, -4 }, { 204555, 10, -4 }, { 208875, 10, -4 }, { 239196, 10, -4 }, { 182742, 10, -4 }, { 256517, 10, -4 }, { 221196, 10, -4 }, { 247856, 10, -4 }, { 203875, 10, -4 }, { 187235, 10, -4 }, { 193875, 10, -4 }, { 221876, 10, -4 }, { 209196, 10, -4 }, { 256517, 10, -4 }, { 186929, 10, -4 }, { 169914, 10, -4 }, { 152594, 10, -4 }, { 163875, 10, -4 }, { 148875, 10, -4 }, { 117953, 10, -4 }, { 133875, 10, -4 }, { 100632, 10, -4 }, { 103875, 10, -4 }, { 91972, 10, -4 }, { 118875, 10, -4 }, { 57331, 10, -4 }, { 89734, 10, -4 }, { 4001, 10, -3 }, { 73458, 10, -4 }, { 239196, 10, -4 }, { 205723, 10, -4 }, { 5369, 10, -4 }, { 30646, 10, -4 }, { 221876, 10, -4 }, { 230536, 10, -4 }, { 239196, 10, -4 }, { 212536, 10, -4 }, { 203875, 10, -4 }, { 212536, 10, -4 }, { 239196, 10, -4 }, { 230536, 10, -4 }, { 221196, 10, -4 }, { 221196, 10, -4 }, { 213215, 10, -4 }, { 207536, 10, -4 }, { 230536, 10, -4 }, { 193875, 10, -4 }, { 204555, 10, -4 }, { 203875, 10, -4 }, { 221876, 10, -4 }, { 188875, 10, -4 }, { 247856, 10, -4 }, { 212536, 10, -4 }, { 195895, 10, -4 }, { 193875, 10, -4 }, { 230536, 10, -4 }, { 187235, 10, -4 }, { 192139, 10, -4 }, { 188875, 10, -4 }, { 230536, 10, -4 }, { 199799, 10, -4 }, { 239196, 10, -4 }, { 198063, 10, -4 }, { 247856, 10, -4 }, { 213215, 10, -4 }, { 188666, 10, -4 }, { 178875, 10, -4 }, { 247856, 10, -4 }, { 181006, 10, -4 }, { 178574, 10, -4 }, { 178875, 10, -4 }, { 169914, 10, -4 }, { 173875, 10, -4 }, { 256517, 10, -4 }, { 171609, 10, -4 }, { 161254, 10, -4 }, { 204555, 10, -4 }, { 173875, 10, -4 }, { 163875, 10, -4 }, { 152594, 10, -4 }, { 158875, 10, -4 }, { 143933, 10, -4 }, { 148875, 10, -4 }, { 195895, 10, -4 }, { 163875, 10, -4 }, { 135273, 10, -4 }, { 143875, 10, -4 }, { 187235, 10, -4 }, { 158875, 10, -4 }, { 126613, 10, -4 }, { 133875, 10, -4 }, { 117953, 10, -4 }, { 128875, 10, -4 }, { 178574, 10, -4 }, { 148875, 10, -4 }, { 109292, 10, -4 }, { 118875, 10, -4 }, { 169914, 10, -4 }, { 143875, 10, -4 }, { 91972, 10, -4 }, { 98875, 10, -4 }, { 100632, 10, -4 }, { 83312, 10, -4 }, { 103875, 10, -4 }, { 113875, 10, -4 }, { 91972, 10, -4 }, { 88875, 10, -4 }, { 74651, 10, -4 }, { 94479, 10, -4 }, { 161254, 10, -4 }, { 133875, 10, -4 }, { 65991, 10, -4 }, { 92742, 10, -4 }, { 83312, 10, -4 }, { 113875, 10, -4 }, { 83312, 10, -4 }, { 83875, 10, -4 }, { 57331, 10, -4 }, { 86314, 10, -4 }, { 100632, 10, -4 }, { 83875, 10, -4 }, { 152594, 10, -4 }, { 128875, 10, -4 }, { 48671, 10, -4 }, { 76466, 10, -4 }, { 109292, 10, -4 }, { 88875, 10, -4 }, { 143933, 10, -4 }, { 118875, 10, -4 }, { 4001, 10, -3 }, { 70038, 10, -4 }, { 117953, 10, -4 }, { 98875, 10, -4 }, { 135273, 10, -4 }, { 113875, 10, -4 }, { 126613, 10, -4 }, { 103875, 10, -4 }, { 3135, 10, -3 }, { 6019, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 53762, 10, -4 }, { 5677, 10, -3 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 43914, 10, -4 }, { 46922, 10, -4 }, { 1403, 10, -3 }, { 40494, 10, -4 }, { 235905, 10, -4 }, { 244566, 10, -4 }, { 202271, 10, -4 }, { 207166, 10, -4 }, { 244566, 10, -4 }, { 234521, 10, -4 }, { 226551, 10, -4 }, { 221196, 10, -4 }, { 223316, 10, -4 }, { 227302, 10, -4 }, { 217201, 10, -4 }, { 20923, 10, -3 }, { 204082, 10, -4 }, { 21319, 10, -3 }, { 232657, 10, -4 }, { 236642, 10, -4 }, { 188049, 10, -4 }, { 194952, 10, -4 }, { 209925, 10, -4 }, { 210044, 10, -4 }, { 227245, 10, -4 }, { 185775, 10, -4 }, { 19988, 10, -3 }, { 19191, 10, -3 }, { 194952, 10, -4 }, { 188049, 10, -4 }, { 227245, 10, -4 }, { 221196, 10, -4 }, { 247856, 10, -4 }, { 235226, 10, -4 }, { 230536, 10, -4 }, { 192604, 10, -4 }, { 197965, 10, -4 }, { 185775, 10, -4 }, { 230536, 10, -4 }, { 204549, 10, -4 }, { 244566, 10, -4 }, { 203889, 10, -4 }, { 253226, 10, -4 }, { 213215, 10, -4 }, { 193415, 10, -4 }, { 175775, 10, -4 }, { 247856, 10, -4 }, { 176256, 10, -4 }, { 18256, 10, -3 }, { 174589, 10, -4 }, { 179952, 10, -4 }, { 173049, 10, -4 }, { 199186, 10, -4 }, { 215075, 10, -4 }, { 164545, 10, -4 }, { 261886, 10, -4 }, { 221196, 10, -4 }, { 172799, 10, -4 }, { 179701, 10, -4 }, { 259617, 10, -4 }, { 261886, 10, -4 }, { 253417, 10, -4 }, { 173729, 10, -4 }, { 165782, 10, -4 }, { 169488, 10, -4 }, { 165239, 10, -4 }, { 157269, 10, -4 }, { 244566, 10, -4 }, { 233827, 10, -4 }, { 204555, 10, -4 }, { 204647, 10, -4 }, { 211549, 10, -4 }, { 181865, 10, -4 }, { 174952, 10, -4 }, { 164952, 10, -4 }, { 158049, 10, -4 }, { 190775, 10, -4 }, { 221876, 10, -4 }, { 213946, 10, -4 }, { 261886, 10, -4 }, { 157963, 10, -4 }, { 191679, 10, -4 }, { 165075, 10, -4 }, { 164545, 10, -4 }, { 147919, 10, -4 }, { 139948, 10, -4 }, { 143049, 10, -4 }, { 149952, 10, -4 }, { 195895, 10, -4 }, { 160775, 10, -4 }, { 131288, 10, -4 }, { 139258, 10, -4 }, { 150075, 10, -4 }, { 147224, 10, -4 }, { 160775, 10, -4 }, { 187235, 10, -4 }, { 161975, 10, -4 }, { 130598, 10, -4 }, { 122628, 10, -4 }, { 128049, 10, -4 }, { 134952, 10, -4 }, { 145775, 10, -4 }, { 178574, 10, -4 }, { 145775, 10, -4 }, { 113278, 10, -4 }, { 105307, 10, -4 }, { 113049, 10, -4 }, { 119952, 10, -4 }, { 169914, 10, -4 }, { 146975, 10, -4 }, { 97341, 10, -4 }, { 105075, 10, -4 }, { 88681, 10, -4 }, { 104952, 10, -4 }, { 86603, 10, -4 }, { 82675, 10, -4 }, { 70666, 10, -4 }, { 78637, 10, -4 }, { 88278, 10, -4 }, { 93402, 10, -4 }, { 161254, 10, -4 }, { 130775, 10, -4 }, { 69976, 10, -4 }, { 62006, 10, -4 }, { 98848, 10, -4 }, { 87123, 10, -4 }, { 89512, 10, -4 }, { 83312, 10, -4 }, { 77112, 10, -4 }, { 113875, 10, -4 }, { 120075, 10, -4 }, { 113875, 10, -4 }, { 80212, 10, -4 }, { 77942, 10, -4 }, { 86412, 10, -4 }, { 78506, 10, -4 }, { 80775, 10, -4 }, { 89245, 10, -4 }, { 627, 10, -2 }, { 82329, 10, -4 }, { 100632, 10, -4 }, { 77675, 10, -4 }, { 152594, 10, -4 }, { 131975, 10, -4 }, { 52656, 10, -4 }, { 44685, 10, -4 }, { 71097, 10, -4 }, { 78587, 10, -4 }, { 109292, 10, -4 }, { 85775, 10, -4 }, { 143933, 10, -4 }, { 115775, 10, -4 }, { 51962, 10, -4 }, { 85749, 10, -4 }, { 117953, 10, -4 }, { 104701, 10, -4 }, { 135273, 10, -4 }, { 116975, 10, -4 }, { 126613, 10, -4 }, { 100775, 10, -4 }, { 2269, 10, -3 }, { 3672, 10, -3 }, { 55883, 10, -4 }, { 60755, 10, -4 }, { 866, 10, -3 }, { 2269, 10, -3 }, { 39929, 10, -4 }, { 44801, 10, -4 }, { 0, 10, 0 }, { 5369, 10, -4 }, { 26661, 10, -4 }, { 28525, 10, -4 } }, y { { 631, 10, -2 }, { 170871, 10, -4 }, { 831, 10, -2 }, { 160871, 10, -4 }, { 781, 10, -2 }, { 185871, 10, -4 }, { 331, 10, -2 }, { 198191, 10, -4 }, { 631, 10, -2 }, { 13757, 10, -3 }, { 331, 10, -2 }, { 21146, 10, -3 }, { 631, 10, -2 }, { 200871, 10, -4 }, { 481, 10, -2 }, { 200871, 10, -4 }, { 631, 10, -2 }, { 128909, 10, -4 }, { 131, 10, -2 }, { 211047, 10, -4 }, { 131, 10, -2 }, { 237584, 10, -4 }, { 631, 10, -2 }, { 631, 10, -2 }, { 111589, 10, -4 }, { 13757, 10, -3 }, { 631, 10, -2 }, { 14623, 10, -3 }, { 631, 10, -2 }, { 14623, 10, -3 }, { 781, 10, -2 }, { 15489, 10, -3 }, { 481, 10, -2 }, { 193876, 10, -4 }, { 481, 10, -2 }, { 1998, 10, -2 }, { 31, 10, -2 }, { 230743, 10, -4 }, { 781, 10, -2 }, { 183457, 10, -4 }, { 731, 10, -2 }, { 581, 10, -2 }, { 631, 10, -2 }, { 165871, 10, -4 }, { 180871, 10, -4 }, { 185871, 10, -4 }, { 731, 10, -2 }, { 781, 10, -2 }, { 180871, 10, -4 }, { 170871, 10, -4 }, { 781, 10, -2 }, { 157211, 10, -4 }, { 481, 10, -2 }, { 180871, 10, -4 }, { 731, 10, -2 }, { 14623, 10, -3 }, { 431, 10, -2 }, { 189531, 10, -4 }, { 581, 10, -2 }, { 195871, 10, -4 }, { 781, 10, -2 }, { 14623, 10, -3 }, { 281, 10, -2 }, { 731, 10, -2 }, { 208039, 10, -4 }, { 13757, 10, -3 }, { 181, 10, -2 }, { 214467, 10, -4 }, { 131, 10, -2 }, { 224315, 10, -4 }, { 181, 10, -2 }, { 481, 10, -2 }, { 227736, 10, -4 }, { 189531, 10, -4 }, { 281, 10, -2 }, { 221308, 10, -4 }, { 781, 10, -2 }, { 13757, 10, -3 }, { 731, 10, -2 }, { 128909, 10, -4 }, { 331, 10, -2 }, { 224728, 10, -4 }, { 781, 10, -2 }, { 431, 10, -2 }, { 198191, 10, -4 }, { 128909, 10, -4 }, { 731, 10, -2 }, { 120249, 10, -4 }, { 781, 10, -2 }, { 120249, 10, -4 }, { 481, 10, -2 }, { 198191, 10, -4 }, { 731, 10, -2 }, { 128909, 10, -4 }, { 431, 10, -2 }, { 206852, 10, -4 }, { 781, 10, -2 }, { 128909, 10, -4 }, { 731, 10, -2 }, { 13757, 10, -3 }, { 481, 10, -2 }, { 206852, 10, -4 }, { 781, 10, -2 }, { 13757, 10, -3 }, { 431, 10, -2 }, { 198191, 10, -4 }, { 581, 10, -2 }, { 15489, 10, -3 }, { 731, 10, -2 }, { 631, 10, -2 }, { 16355, 10, -3 }, { 14623, 10, -3 }, { 481, 10, -2 }, { 15489, 10, -3 }, { 581, 10, -2 }, { 166971, 10, -4 }, { 481, 10, -2 }, { 198191, 10, -4 }, { 631, 10, -2 }, { 176819, 10, -4 }, { 731, 10, -2 }, { 16355, 10, -3 }, { 431, 10, -2 }, { 14623, 10, -3 }, { 581, 10, -2 }, { 184479, 10, -4 }, { 431, 10, -2 }, { 16355, 10, -3 }, { 431, 10, -2 }, { 189531, 10, -4 }, { 631, 10, -2 }, { 182743, 10, -4 }, { 481, 10, -2 }, { 172211, 10, -4 }, { 481, 10, -2 }, { 189531, 10, -4 }, { 581, 10, -2 }, { 190403, 10, -4 }, { 431, 10, -2 }, { 172211, 10, -4 }, { 431, 10, -2 }, { 180871, 10, -4 }, { 481, 10, -2 }, { 180871, 10, -4 }, { 631, 10, -2 }, { 188667, 10, -4 }, { 581, 10, -2 }, { 731, 10, -2 }, { 196327, 10, -4 }, { 17927, 10, -3 }, { 631, 10, -2 }, { 781, 10, -2 }, { 19459, 10, -3 }, { 177533, 10, -4 }, { 731, 10, -2 }, { 185194, 10, -4 }, { 55, 10, -1 }, { 662, 10, -2 }, { 18686, 10, -3 }, { 188971, 10, -4 }, { 7, 10, 0 }, { 8285, 10, -3 }, { 8285, 10, -3 }, { 187071, 10, -4 }, { 165045, 10, -4 }, { 171947, 10, -4 }, { 8285, 10, -3 }, { 8285, 10, -3 }, { 162359, 10, -4 }, { 154667, 10, -4 }, { 42274, 10, -4 }, { 49177, 10, -4 }, { 17875, 10, -3 }, { 174765, 10, -4 }, { 7, 10, 0 }, { 146854, 10, -4 }, { 4, 10, 0 }, { 1949, 10, -2 }, { 8285, 10, -3 }, { 8285, 10, -3 }, { 152336, 10, -4 }, { 14835, 10, -3 }, { 862, 10, -2 }, { 154671, 10, -4 }, { 843, 10, -2 }, { 182771, 10, -4 }, { 343, 10, -2 }, { 7, 10, 0 }, { 205919, 10, -4 }, { 1322, 10, -2 }, { 119, 10, -2 }, { 218453, 10, -4 }, { 1, 10, 0 }, { 222195, 10, -4 }, { 212, 10, -2 }, { 543, 10, -2 }, { 231721, 10, -4 }, { 184162, 10, -4 }, { 343, 10, -2 }, { 217322, 10, -4 }, { 8285, 10, -3 }, { 8285, 10, -3 }, { 143675, 10, -4 }, { 13969, 10, -3 }, { 6, 10, 0 }, { 13757, 10, -3 }, { 7, 10, 0 }, { 6, 10, 0 }, { 207071, 10, -4 }, { 122804, 10, -4 }, { 126789, 10, -4 }, { 27731, 10, -4 }, { 362, 10, -2 }, { 38469, 10, -4 }, { 230554, 10, -4 }, { 226848, 10, -4 }, { 218902, 10, -4 }, { 8285, 10, -3 }, { 8285, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { 369, 10, -2 }, { 236849, 10, -4 }, { 228623, 10, -4 }, { 6, 10, 0 }, { 204297, 10, -4 }, { 135015, 10, -4 }, { 13103, 10, -3 }, { 12354, 10, -3 }, { 69, 10, -2 }, { 215032, 10, -4 }, { 162, 10, -2 }, { 7, 10, 0 }, { 241569, 10, -4 }, { 120249, 10, -4 }, { 6, 10, 0 }, { 8285, 10, -3 }, { 8285, 10, -3 }, { 118129, 10, -4 }, { 114143, 10, -4 }, { 543, 10, -2 }, { 192822, 10, -4 }, { 6835, 10, -3 }, { 6835, 10, -3 }, { 128909, 10, -4 }, { 6, 10, 0 }, { 106219, 10, -4 }, { 369, 10, -2 }, { 212221, 10, -4 }, { 8285, 10, -3 }, { 8285, 10, -3 }, { 126789, 10, -4 }, { 122804, 10, -4 }, { 142939, 10, -4 }, { 543, 10, -2 }, { 212221, 10, -4 }, { 8285, 10, -3 }, { 8285, 10, -3 }, { 135449, 10, -4 }, { 131464, 10, -4 }, { 369, 10, -2 }, { 192822, 10, -4 }, { 55, 10, -1 }, { 15489, 10, -3 }, { 662, 10, -2 }, { 169656, 10, -4 }, { 512, 10, -2 }, { 15489, 10, -3 }, { 5335, 10, -3 }, { 5335, 10, -3 }, { 166971, 10, -4 }, { 160865, 10, -4 }, { 543, 10, -2 }, { 203561, 10, -4 }, { 6785, 10, -3 }, { 6785, 10, -3 }, { 175742, 10, -4 }, { 174198, 10, -4 }, { 731, 10, -2 }, { 793, 10, -2 }, { 731, 10, -2 }, { 15735, 10, -3 }, { 16355, 10, -3 }, { 16975, 10, -3 }, { 48469, 10, -4 }, { 4, 10, 0 }, { 37731, 10, -4 }, { 14933, 10, -3 }, { 14086, 10, -3 }, { 14313, 10, -3 }, { 55, 10, -1 }, { 189229, 10, -4 }, { 369, 10, -2 }, { 16355, 10, -3 }, { 369, 10, -2 }, { 184162, 10, -4 }, { 6785, 10, -3 }, { 67849, 10, -4 }, { 179643, 10, -4 }, { 176916, 10, -4 }, { 543, 10, -2 }, { 17758, 10, -3 }, { 543, 10, -2 }, { 1949, 10, -2 }, { 45, 10, -1 }, { 198625, 10, -4 }, { 369, 10, -2 }, { 17009, 10, -3 }, { 369, 10, -2 }, { 175501, 10, -4 }, { 543, 10, -2 }, { 18624, 10, -3 }, { 519, 10, -2 }, { 762, 10, -2 }, { 202153, 10, -4 }, { 17452, 10, -3 }, { 6, 10, 0 }, { 843, 10, -2 }, { 19934, 10, -3 }, { 171707, 10, -4 }, { 75, 10, -1 }, { 843, 10, -2 }, { 188207, 10, -4 }, { 177631, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wedge-down, wavy, wedge-down, wavy, wedge-down, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 41, 42, 43, 44, 45, 46, 47, 49, 55, 56, 57, 58, 63, 64, 65, 66, 67, 68, 69, 70, 71, 73, 75, 76, 79, 87, 88, 94, 107, 108, 110, 111, 113, 114, 125, 126, 145, 145, 146, 146, 147, 148, 149, 150, 151, 152, 153, 154 }, aid2 { 3, 53, 59, 4, 54, 60, 5, 6, 9, 10, 7, 8, 7, 17, 8, 18, 19, 20, 37, 38, 21, 22, 81, 82, 23, 24, 25, 26, 29, 30, 121, 122, 123, 124, 33, 34, 147, 148, 149, 150, 151, 152, 153, 154, 155, 155, 156, 156 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 414, 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 40 }, { 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 24 }, { 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 20 }, { 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 '00000371F07FBE000000000000000000000000000000000000003468 91220000000000014000001E00100800000D3CF1980732C8804006008802A4D248008200002402 000888810064C81B343688B591A2710067F0000FE987D8EDECDE08000000000000001000000000 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 "(19E,21E,23E,25E,27E,29E,31E)-33-[(2R,3S,4S,5S,6R)-4-amino -3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-17-[6-(4-aminophenyl)-4-hydro xy-1-methyl-6-oxo-hexyl]-1,3,5,7,9,37-hexahydroxy-18-methyl-13,15-dioxo-16,39- dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid;(19E,21E,23E,25E,27E,29E,31E)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy -6-methyl-tetrahydropyran-2-yl]oxy-17-[6-(4-aminophenyl)-4-hydroxy-1-methyl-6- oxo-hexyl]-1,3,5,9,11,37-hexahydroxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[ 33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid" }, { 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 "(19E,21E,23E,25E,27E,29E,31E)-33-[[(2R,3S,4S,5S,6R)-4-amin o-3,5-dihydroxy-6-methyl-2-oxanyl]oxy]-17-[7-(4-aminophenyl)-5-hydroxy-7-oxohe ptan-2-yl]-1,3,5,7,9,37-hexahydroxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[3 3.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid;(19E,21E,23E,25E,27E,29E,31E)-33-[[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydrox y-6-methyl-2-oxanyl]oxy]-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3 ,5,9,11,37-hexahydroxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatri aconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid" }, { 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 "(19E,21E,23E,25E,27E,29 E,31E)-33-[(2R,3S,4S,5S,6R)-4 -amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-7-o xoheptan-2-yl]-1,3,5,7,9,37-hexahydroxy-18-methyl-13,15-dioxo-16,39-dioxabicyc lo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid;(19E,21E,23E,25E,27E,29E,31 E)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dih ydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl] -1,3,5,9,11,37-hexahydroxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]non atriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid" }, { 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 "(19E,21E,23E,25E,27E,29E,31E)-33-[(2R,3S,4S,5S,6R)-4-amino -3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-7-oxohept an-2-yl]-1,3,5,7,9,37-hexahydroxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33. 3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid;(19E,21E,23E,25E,27E,29E,31E)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy -6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5 ,9,11,37-hexahydroxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriac onta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid" }, { 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 "(19E,21E,23E,25E,27E,29E,31E)-17-[7-(4-aminophenyl)-5-oxid anyl-7-oxidanylidene-heptan-2-yl]-33-[(2R,3S,4S,5S,6R)-4-azanyl-6-methyl-3,5-b is(oxidanyl)oxan-2-yl]oxy-18-methyl-1,3,5,7,9,37-hexakis(oxidanyl)-13,15-bis(o xidanylidene)-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-hep taene-36-carboxylic acid;(19E,21E,23E,25E,27E,29E,31E)-17-[7-(4-aminophenyl)-5-oxidanyl-7-oxidany lidene-heptan-2-yl]-33-[(2R,3S,4S,5S,6R)-4-azanyl-6-methyl-3,5-bis(oxidanyl)ox an-2-yl]oxy-18-methyl-1,3,5,9,11,37-hexakis(oxidanyl)-13,15-bis(oxidanylidene) -16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carb oxylic acid" }, { 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 "(19E,21E,23E,25E,27E,29E,31E)-33-[(2R,3S,4S,5S,6R)-4-amino -3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-17-[6-(4-aminophenyl)-4-hydro xy-6-keto-1-methyl-hexyl]-1,3,5,7,9,37-hexahydroxy-13,15-diketo-18-methyl-16,3 9-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxyli c acid;(19E,21E,23E,25E,27E,29E,31E)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy -6-methyl-tetrahydropyran-2-yl]oxy-17-[6-(4-aminophenyl)-4-hydroxy-6-keto-1-me thyl-hexyl]-1,3,5,9,11,37-hexahydroxy-13,15-diketo-18-methyl-16,39-dioxabicycl o[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/2C58H84N2O18/c1-35-17-14-12-10-8-6-4-5-7-9-11-13- 15-20-46(76-57-54(71)52(60)53(70)37(3)75-57)32-49-51(56(72)73)48(68)34-58(74,7 8-49)33-45(66)29-44(65)28-43(64)27-40(61)18-16-19-41(62)31-50(69)77-55(35)36(2 )21-26-42(63)30-47(67)38-22-24-39(59)25-23-38;1-35-17-14-12-10-8-6-4-5-7-9-11- 13-15-20-46(76-57-54(71)52(60)53(70)37(3)75-57)32-49-51(56(72)73)48(68)34-58(7 4,78-49)33-45(66)28-41(62)19-16-18-40(61)27-43(64)29-44(65)31-50(69)77-55(35)3 6(2)21-26-42(63)30-47(67)38-22-24-39(59)25-23-38/h4-15,17,20,22-25,35-37,40,42 -46,48-49,51-55,57,61,63-66,68,70-71,74H,16,18-19,21,26-34,59-60H2,1-3H3,(H,72 ,73);4-15,17,20,22-25,35-37,40-43,45-46,48-49,51-55,57,61-64,66,68,70-71,74H,1 6,18-19,21,26-34,59-60H2,1-3H3,(H,72,73)/b2*5-4+,8-6+,9-7+,12-10+,13-11+,17-14 +,20-15+/t35?,36?,37-,40?,42?,43?,44?,45?,46?,48?,49?,51?,52+,53-,54+,55?,57+, 58?;35?,36?,37-,40?,41?,42?,43?,45?,46?,48?,49?,51?,52+,53-,54+,55?,57+,58?/m1 1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RZWQQZWPVPHLSY-NCZWHYCESA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "2194.1471825" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C116H168N4O36" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "2194.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(CC(CC(CCCC(= O)CC(=O)OC1C(C)CCC(CC(=O)C3=CC=C(C=C3)N)O)O)O)O)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O )N)O.CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(CCCC(CC(CC(=O)CC(=O)OC1C(C) CCC(CC(=O)C3=CC=C(C=C3)N)O)O)O)O)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)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 "C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC\2CC3C(C(CC(O3)(CC (CC(CCCC(CC(CC(=O)CC(=O)OC(C(/C=C/C=C/C=C/C=C/C=C/C=C/C=C2)C)C(C)CCC(CC(=O)C4= CC=C(C=C4)N)O)O)O)O)O)O)O)C(=O)O)O)N)O.C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O C\2CC3C(C(CC(O3)(CC(CC(CC(CC(CCCC(=O)CC(=O)OC(C(/C=C/C=C/C=C/C=C/C=C/C=C/C=C2) C)C(C)CCC(CC(=O)C4=CC=C(C=C4)N)O)O)O)O)O)O)O)C(=O)O)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 { 719, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "2193.1438277" } }, count { heavy-atom 156, atom-chiral 36, atom-chiral-def 10, atom-chiral-undef 26, bond-chiral 14, bond-chiral-def 14, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }