PC-Compound ::= { id { id cid 50900300 }, 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, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 345, 346, 347, 348, 349, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376, 377, 378, 379, 380 }, element { s, s, s, s, s, s, 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, o, o, o, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 4, 5, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 15, 16, 17, 18, 19, 20, 20, 21, 22, 23, 24, 25, 26, 27, 27, 28, 29, 30, 31, 31, 32, 33, 34, 34, 35, 36, 36, 37, 38, 39, 40, 40, 41, 42, 43, 44, 44, 45, 46, 46, 46, 47, 47, 47, 48, 48, 48, 49, 49, 49, 50, 50, 50, 51, 51, 51, 52, 52, 52, 53, 53, 53, 54, 54, 54, 55, 55, 55, 56, 56, 56, 57, 57, 57, 58, 58, 58, 59, 59, 59, 60, 60, 60, 61, 61, 61, 62, 62, 62, 63, 63, 63, 64, 64, 64, 65, 65, 65, 66, 66, 66, 67, 67, 67, 68, 68, 68, 69, 69, 69, 70, 70, 70, 71, 71, 71, 72, 72, 72, 73, 73, 73, 74, 74, 74, 75, 75, 76, 76, 76, 77, 77, 77, 78, 78, 78, 79, 79, 79, 80, 80, 80, 81, 81, 81, 82, 82, 82, 83, 83, 84, 84, 84, 86, 86, 86, 88, 88, 88, 89, 89, 89, 90, 90, 90, 91, 91, 92, 92, 92, 93, 93, 93, 94, 94, 94, 95, 97, 97, 97, 98, 98, 99, 99, 99, 100, 100, 100, 101, 101, 101, 103, 104, 104, 104, 105, 105, 105, 106, 106, 106, 107, 107, 108, 108, 110, 110, 111, 111, 111, 112, 112, 112, 113, 114, 114, 114, 115, 116, 116, 117, 118, 118, 118, 119, 119, 120, 120, 122, 122, 123, 123, 124, 125, 125, 126, 126, 127, 127, 129, 130, 131, 131, 131, 132, 132, 132, 133, 133, 134, 134, 134, 135, 135, 135, 137, 137, 139, 139, 139, 140, 140, 142, 142, 142, 144, 144, 144, 145, 145, 145, 146, 146, 147, 148, 148, 149, 149, 150, 150, 150, 151, 151, 151, 153, 153, 154, 154, 155, 155, 155, 158, 158, 158, 159, 159, 159, 160, 161, 161, 161, 162, 162, 164, 165, 165, 167, 167, 168, 168, 168, 169, 169, 172, 172, 172, 173, 173, 174, 174, 174, 176, 176, 177, 177, 177, 178, 178, 178, 179, 179, 179, 180, 181, 182, 182, 183, 183, 186, 186, 186, 187, 187, 188, 188, 189, 189, 190, 190, 190, 191, 191, 191, 192, 192, 193, 193, 195, 195, 195, 197, 197, 198, 198, 199, 199, 200, 200, 201, 201, 202 }, aid2 { 3, 119, 4, 127, 144, 150, 6, 140, 159, 85, 87, 95, 96, 102, 103, 109, 113, 122, 282, 121, 124, 128, 130, 137, 299, 136, 138, 141, 143, 147, 152, 154, 324, 156, 157, 160, 165, 344, 164, 166, 170, 351, 170, 173, 352, 171, 175, 180, 183, 374, 181, 184, 185, 196, 375, 194, 80, 83, 85, 88, 91, 95, 87, 93, 221, 84, 103, 223, 96, 100, 232, 98, 113, 243, 102, 114, 246, 109, 118, 256, 108, 124, 257, 115, 117, 258, 116, 130, 266, 121, 135, 272, 128, 132, 275, 125, 136, 277, 134, 138, 286, 133, 147, 289, 143, 151, 300, 141, 306, 307, 148, 152, 308, 146, 160, 312, 149, 163, 315, 153, 164, 316, 156, 161, 322, 157, 168, 325, 162, 166, 329, 167, 180, 338, 163, 339, 340, 169, 181, 341, 171, 177, 342, 163, 343, 175, 179, 349, 182, 184, 363, 185, 190, 365, 189, 194, 369, 81, 87, 203, 82, 204, 205, 83, 206, 207, 208, 209, 85, 86, 210, 92, 94, 211, 89, 96, 212, 90, 213, 214, 91, 215, 216, 217, 218, 99, 219, 220, 97, 102, 222, 224, 225, 226, 98, 105, 106, 227, 101, 228, 229, 230, 231, 104, 109, 233, 107, 234, 235, 108, 111, 112, 236, 237, 238, 239, 240, 241, 242, 110, 115, 244, 245, 117, 120, 250, 251, 252, 247, 248, 249, 116, 119, 121, 253, 254, 122, 255, 123, 127, 128, 259, 260, 261, 126, 262, 263, 264, 129, 265, 125, 131, 267, 129, 268, 269, 270, 271, 133, 141, 273, 274, 137, 138, 276, 140, 278, 136, 139, 279, 143, 280, 281, 145, 283, 142, 284, 285, 287, 288, 149, 290, 291, 146, 292, 293, 294, 295, 296, 152, 297, 148, 154, 298, 301, 302, 153, 303, 304, 155, 156, 305, 157, 309, 310, 311, 158, 313, 314, 170, 317, 318, 162, 319, 320, 167, 165, 166, 321, 171, 323, 169, 174, 326, 327, 328, 172, 175, 330, 173, 331, 176, 332, 333, 178, 334, 335, 336, 337, 187, 188, 185, 186, 345, 346, 347, 348, 183, 184, 350, 182, 189, 353, 354, 191, 355, 356, 357, 358, 192, 359, 193, 360, 361, 362, 194, 195, 364, 366, 367, 368, 196, 370, 196, 371, 197, 372, 373, 198, 199, 200, 376, 201, 377, 202, 378, 202, 379, 380 }, order { single, single, single, single, single, single, single, single, single, double, double, double, double, double, double, double, double, single, single, double, double, double, double, single, single, double, double, double, double, double, double, single, single, double, double, double, single, single, double, double, single, single, double, single, single, double, double, double, single, single, double, double, double, 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, 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, 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, double, single, single, single, single, single, 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, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 80, above 46, top 81, bottom 87, below 203, parity clockwise, type tetrahedral }, tetrahedral { center 84, above 49, top 86, bottom 85, below 210, parity counterclockwise, type tetrahedral }, tetrahedral { center 86, above 84, top 94, bottom 92, below 211, parity counterclockwise, type tetrahedral }, tetrahedral { center 88, above 47, top 89, bottom 96, below 212, parity clockwise, type tetrahedral }, tetrahedral { center 93, above 48, top 97, bottom 102, below 222, parity clockwise, type tetrahedral }, tetrahedral { center 98, above 51, top 101, bottom 95, below 228, parity counterclockwise, type tetrahedral }, tetrahedral { center 100, above 50, top 104, bottom 109, below 233, parity clockwise, type tetrahedral }, tetrahedral { center 114, above 52, top 119, bottom 121, below 253, parity clockwise, type tetrahedral }, tetrahedral { center 116, above 56, top 122, bottom 113, below 255, parity counterclockwise, type tetrahedral }, tetrahedral { center 118, above 53, top 127, bottom 128, below 259, parity clockwise, type tetrahedral }, tetrahedral { center 125, above 59, top 131, bottom 124, below 267, parity counterclockwise, type tetrahedral }, tetrahedral { center 132, above 58, top 137, bottom 138, below 276, parity clockwise, type tetrahedral }, tetrahedral { center 133, above 61, top 140, bottom 130, below 278, parity counterclockwise, type tetrahedral }, tetrahedral { center 134, above 60, top 139, bottom 136, below 279, parity counterclockwise, type tetrahedral }, tetrahedral { center 137, above 20, top 132, bottom 145, below 283, parity clockwise, type tetrahedral }, tetrahedral { center 146, above 65, top 144, bottom 152, below 297, parity clockwise, type tetrahedral }, tetrahedral { center 148, above 64, top 154, bottom 147, below 298, parity counterclockwise, type tetrahedral }, tetrahedral { center 151, above 62, top 155, bottom 156, below 305, parity clockwise, type tetrahedral }, tetrahedral { center 153, above 67, top 150, bottom 157, below 309, parity clockwise, type tetrahedral }, tetrahedral { center 161, above 68, top 165, bottom 166, below 321, parity clockwise, type tetrahedral }, tetrahedral { center 162, above 70, top 159, bottom 171, below 323, parity clockwise, type tetrahedral }, tetrahedral { center 165, above 31, top 161, bottom 174, below 326, parity clockwise, type tetrahedral }, tetrahedral { center 168, above 69, top 172, bottom 175, below 330, parity clockwise, type tetrahedral }, tetrahedral { center 169, above 73, top 173, bottom 164, below 331, parity counterclockwise, type tetrahedral }, tetrahedral { center 173, above 36, top 169, bottom 178, below 334, parity clockwise, type tetrahedral }, tetrahedral { center 177, above 74, top 186, bottom 185, below 345, parity counterclockwise, type tetrahedral }, tetrahedral { center 179, above 76, top 183, bottom 184, below 350, parity clockwise, type tetrahedral }, tetrahedral { center 183, above 40, top 179, bottom 191, below 355, parity clockwise, type tetrahedral }, tetrahedral { center 190, above 78, top 195, bottom 194, below 364, 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, 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, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 345, 346, 347, 348, 349, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376, 377, 378, 379, 380 }, conformers { { x { { 9, 10, 0 }, { 3, 10, 0 }, { 45, 10, -1 }, { 3, 10, 0 }, { 81, 10, -1 }, { 62308, 10, -4 }, { 99, 10, -1 }, { 11, 10, 0 }, { 63, 10, -1 }, { 54, 10, -1 }, { 10125, 10, -3 }, { 122143, 10, -4 }, { 9, 10, 0 }, { 70714, 10, -4 }, { 96429, 10, -4 }, { 141429, 10, -4 }, { 153, 10, -1 }, { 1125, 10, -3 }, { 45, 10, -1 }, { 7875, 10, -3 }, { 138, 10, -1 }, { 153529, 10, -4 }, { 162, 10, -1 }, { 153, 10, -1 }, { 5, 10, 0 }, { 5625, 10, -3 }, { 9, 10, 0 }, { 153, 10, -1 }, { 6429, 10, -4 }, { 1125, 10, -3 }, { 135, 10, -1 }, { 6, 10, -1 }, { 165, 10, -1 }, { 117692, 10, -4 }, { 131538, 10, -4 }, { 26471, 10, -4 }, { 117, 10, -1 }, { 1, 10, 0 }, { 8182, 10, -4 }, { 32143, 10, -4 }, { 8182, 10, -4 }, { 6923, 10, -4 }, { 132353, 10, -4 }, { 42, 10, -1 }, { 109286, 10, -4 }, { 9, 10, 0 }, { 81, 10, -1 }, { 10125, 10, -3 }, { 76154, 10, -4 }, { 66, 10, -1 }, { 83571, 10, -4 }, { 675, 10, -2 }, { 100588, 10, -4 }, { 17, 10, 0 }, { 121765, 10, -4 }, { 63, 10, -1 }, { 167143, 10, -4 }, { 122727, 10, -4 }, { 147857, 10, -4 }, { 126, 10, -1 }, { 7, 10, 0 }, { 171, 10, -1 }, { 174, 10, -1 }, { 7875, 10, -3 }, { 12857, 10, -4 }, { 171818, 10, -4 }, { 5294, 10, -4 }, { 171, 10, -1 }, { 9, 10, -1 }, { 175, 10, -1 }, { 9, 10, -1 }, { 9, 10, 0 }, { 6429, 10, -4 }, { 135, 10, -1 }, { 15, 10, 0 }, { 5, 10, -1 }, { 9, 10, -1 }, { 142941, 10, -4 }, { 122143, 10, -4 }, { 13, 10, 0 }, { 106364, 10, -4 }, { 117, 10, -1 }, { 81, 10, -1 }, { 117, 10, -1 }, { 99, 10, -1 }, { 9, 10, 0 }, { 81, 10, -1 }, { 57857, 10, -4 }, { 58235, 10, -4 }, { 9, 10, 0 }, { 70714, 10, -4 }, { 95, 10, -1 }, { 12375, 10, -3 }, { 105, 10, -1 }, { 63, 10, -1 }, { 68824, 10, -4 }, { 12375, 10, -3 }, { 7, 10, 0 }, { 147857, 10, -4 }, { 54, 10, -1 }, { 81, 10, -1 }, { 9, 10, 0 }, { 75, 10, -1 }, { 70714, 10, -4 }, { 117, 10, -1 }, { 135, 10, -1 }, { 99, 10, -1 }, { 135, 10, -1 }, { 83571, 10, -4 }, { 83571, 10, -4 }, { 68824, 10, -4 }, { 79412, 10, -4 }, { 35, 10, -1 }, { 135, 10, -1 }, { 96429, 10, -4 }, { 34615, 10, -4 }, { 100588, 10, -4 }, { 58235, 10, -4 }, { 135, 10, -1 }, { 111176, 10, -4 }, { 1125, 10, -2 }, { 45, 10, -1 }, { 78, 10, -1 }, { 153, 10, -1 }, { 171, 10, -1 }, { 9, 10, 0 }, { 45, 10, -1 }, { 40909, 10, -4 }, { 78, 10, -1 }, { 27, 10, -1 }, { 160714, 10, -4 }, { 164118, 10, -4 }, { 40909, 10, -4 }, { 15, 10, 0 }, { 14625, 10, -3 }, { 153529, 10, -4 }, { 139091, 10, -4 }, { 147857, 10, -4 }, { 138, 10, -1 }, { 45, 10, -1 }, { 174706, 10, -4 }, { 173571, 10, -4 }, { 16875, 10, -3 }, { 45, 10, -1 }, { 10125, 10, -3 }, { 225, 10, -2 }, { 27, 10, -1 }, { 5625, 10, -3 }, { 174706, 10, -4 }, { 15882, 10, -4 }, { 15, 10, 0 }, { 38571, 10, -4 }, { 19286, 10, -4 }, { 45, 10, -1 }, { 139091, 10, -4 }, { 155455, 10, -4 }, { 9, 10, -1 }, { 135, 10, -1 }, { 65, 10, -1 }, { 1125, 10, -3 }, { 153, 10, -1 }, { 109286, 10, -4 }, { 14625, 10, -3 }, { 6, 10, -1 }, { 145385, 10, -4 }, { 159231, 10, -4 }, { 3375, 10, -3 }, { 3, 10, 0 }, { 18, 10, -1 }, { 135, 10, -1 }, { 13, 10, 0 }, { 27, 10, -1 }, { 19286, 10, -4 }, { 145, 10, -1 }, { 6429, 10, -4 }, { 45, 10, -1 }, { 117, 10, -1 }, { 37059, 10, -4 }, { 20769, 10, -4 }, { 1, 10, 0 }, { 5294, 10, -4 }, { 24545, 10, -4 }, { 15, 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wedge-up, aromatic, wedge-up, aromatic, aromatic, wedge-down, aromatic, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, aromatic, aromatic, wedge-up, wedge-down, wedge-down, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 55, 55, 80, 84, 86, 88, 93, 98, 100, 107, 107, 110, 110, 114, 116, 117, 118, 120, 123, 125, 126, 132, 133, 134, 137, 146, 148, 151, 153, 161, 162, 165, 168, 169, 173, 176, 176, 177, 179, 183, 187, 188, 190, 192, 193, 197, 197, 198, 199, 200, 201 }, aid2 { 115, 117, 203, 210, 94, 212, 97, 101, 104, 110, 115, 117, 120, 253, 122, 123, 259, 126, 129, 131, 129, 276, 278, 139, 20, 297, 154, 155, 309, 321, 323, 31, 172, 331, 36, 187, 188, 186, 350, 40, 192, 193, 195, 196, 196, 198, 199, 200, 201, 202, 202 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, 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"xemistry.com", release "2012.02.08" }, value binary '00000371F07FFE00700000000000000000000000000162C580003060C0 00000000005801F400001E04100800000D3CE5DE06BFCEF3C99200A80335F77C00828020B12220 09D9A1BE6C988A76FEC2D9B394700866F613D8D807BDDFE28EA000000000020000400000000004 0000000000000000'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/C123H178N34O39S6/c1-12-57(6)94-122(196)157-36-20-27 -84(157)114(188)152-92(55(2)3)116(190)145-77-49-197-198-50-78-109(183)142-76(4 8-159)107(181)144-80-52-200-199-51-79(147-120(194)98(62(11)163)154-104(178)70( 32-33-91(171)172)135-88(168)44-132-102(77)176)108(182)134-58(7)99(173)138-71(3 7-63-21-14-13-15-22-63)100(174)130-46-90(170)150-96(60(9)161)118(192)148-81(11 0(184)139-72(38-64-28-30-66(164)31-29-64)105(179)153-95(59(8)160)115(189)133-4 2-86(166)129-43-87(167)136-78)53-201-202-54-82(112(186)155-97(61(10)162)119(19 3)137-69(25-18-34-127-123(125)126)103(177)140-73(40-85(124)165)101(175)131-45- 89(169)149-94)146-117(191)93(56(4)5)151-113(187)83-26-19-35-156(83)121(195)74( 141-106(180)75(47-158)143-111(80)185)39-65-41-128-68-24-17-16-23-67(65)68/h13- 17,21-24,28-31,41,55-62,69-84,92-98,128,158-164H,12,18-20,25-27,32-40,42-54H2, 1-11H3,(H2,124,165)(H,129,166)(H,130,174)(H,131,175)(H,132,176)(H,133,189)(H,1 34,182)(H,135,168)(H,136,167)(H,137,193)(H,138,173)(H,139,184)(H,140,177)(H,14 1,180)(H,142,183)(H,143,185)(H,144,181)(H,145,190)(H,146,191)(H,147,194)(H,148 ,192)(H,149,169)(H,150,170)(H,151,187)(H,152,188)(H,153,179)(H,154,178)(H,155, 186)(H,171,172)(H4,125,126,127)/t57-,58-,59+,60+,61+,62+,69-,70-,71-,72-,73-,7 4-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,92-,93-,94-,95-,96-,97-,98-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "CEZAAOPVMVLVHU-JOAMZXBTSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { -59, 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 { 2948134823, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C123H178N34O39S6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 294932382, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)NC3CSSCC4C(=O)NC(C(=O)NC5CS SCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O) NCC(=O)N1)CC(=O)N)CCCNC(=N)N)C(C)O)NC(=O)C(NC(=O)C6CCCN6C(=O)C(NC(=O)C(NC5=O)C O)CC7=CNC8=CC=CC=C87)C(C)C)C(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)N4)C(C)O)CC9=CC= C(C=C9)O)C(C)O)CC1=CC=CC=C1)C)NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCC(=O)O)C(C)O)CO)C (C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H]3CSSC [C@H]4C(=O)N[C@H](C(=O)N[C@H]5CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N [C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O) N1)CC(=O)N)CCCNC(=N)N)[C@@H](C)O)NC(=O)[C@@H](NC(=O)[C@@H]6CCCN6C(=O)[C@@H](NC (=O)[C@@H](NC5=O)CO)CC7=CNC8=CC=CC=C87)C(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC( =O)NCC(=O)N4)[C@@H](C)O)CC9=CC=C(C=C9)O)[C@@H](C)O)CC1=CC=CC=C1)C)NC(=O)[C@@H] (NC(=O)[C@@H](NC(=O)CNC3=O)CCC(=O)O)[C@@H](C)O)CO)C(C)C" }, { 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 { 128, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 2947131468, 10, -6 } } }, count { heavy-atom 202, atom-chiral 29, atom-chiral-def 29, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1000 } }