PC-Compound ::= { id { id cid 44566282 }, 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, 381, 382, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 394, 395, 396, 397, 398, 399, 400, 401, 402, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413 }, 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, 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, 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, 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, 16, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 28, 29, 30, 30, 31, 32, 32, 33, 34, 35, 36, 36, 37, 38, 38, 39, 40, 41, 42, 43, 44, 45, 46, 46, 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, 75, 76, 76, 76, 77, 77, 77, 78, 78, 78, 79, 79, 79, 80, 80, 80, 81, 81, 81, 82, 82, 82, 83, 83, 83, 84, 84, 84, 85, 85, 85, 86, 86, 86, 87, 87, 88, 88, 88, 89, 89, 90, 90, 90, 91, 91, 91, 94, 94, 94, 95, 95, 95, 96, 98, 98, 98, 99, 99, 100, 100, 100, 101, 101, 101, 102, 102, 102, 103, 103, 103, 104, 105, 105, 105, 106, 106, 107, 107, 107, 108, 109, 109, 109, 110, 110, 110, 111, 111, 113, 113, 114, 114, 115, 115, 117, 118, 118, 119, 119, 119, 120, 120, 121, 121, 121, 122, 123, 124, 124, 125, 125, 125, 127, 128, 128, 129, 129, 129, 130, 130, 130, 131, 131, 132, 132, 133, 133, 133, 134, 134, 134, 135, 136, 136, 136, 137, 137, 139, 139, 139, 140, 140, 140, 141, 142, 142, 143, 143, 143, 144, 144, 145, 145, 145, 147, 147, 147, 148, 148, 148, 151, 151, 151, 152, 152, 152, 153, 153, 154, 154, 155, 155, 155, 157, 157, 157, 159, 159, 159, 160, 160, 160, 162, 163, 163, 164, 164, 164, 166, 166, 166, 167, 167, 168, 168, 169, 169, 171, 172, 172, 172, 173, 173, 173, 174, 174, 174, 175, 175, 175, 176, 176, 177, 177, 179, 180, 180, 180, 181, 181, 181, 182, 182, 183, 183, 185, 185, 186, 186, 187, 187, 188, 188, 190, 190, 190, 192, 192, 192, 193, 193, 193, 194, 194, 194, 196, 196, 196, 197, 197, 197, 200, 200, 200, 201, 201, 201, 202, 203, 203, 203, 204, 204, 206, 206, 206, 207, 207, 207, 208, 208, 208, 209, 209, 209, 211, 211, 211, 212, 212 }, aid2 { 3, 111, 4, 114, 139, 145, 6, 153, 180, 92, 93, 96, 97, 104, 108, 112, 116, 117, 124, 303, 126, 127, 135, 138, 146, 149, 150, 156, 158, 161, 162, 167, 361, 165, 169, 365, 170, 178, 383, 171, 178, 179, 186, 389, 184, 189, 391, 191, 195, 198, 199, 202, 205, 210, 212, 411, 213, 82, 87, 93, 83, 88, 92, 90, 104, 238, 91, 108, 242, 97, 103, 246, 99, 109, 248, 106, 117, 261, 112, 119, 266, 113, 127, 270, 116, 125, 272, 122, 123, 274, 118, 135, 276, 126, 134, 289, 131, 149, 304, 138, 147, 305, 142, 161, 318, 144, 162, 320, 148, 150, 321, 146, 160, 326, 158, 159, 330, 154, 171, 333, 156, 338, 339, 163, 179, 340, 165, 172, 341, 170, 181, 354, 182, 184, 368, 183, 198, 371, 190, 191, 379, 185, 202, 382, 192, 199, 385, 195, 203, 387, 204, 210, 404, 205, 409, 410, 213, 412, 413, 84, 96, 214, 85, 97, 215, 86, 216, 217, 89, 218, 219, 87, 220, 221, 222, 223, 89, 224, 225, 226, 227, 92, 94, 228, 93, 95, 229, 98, 101, 230, 100, 102, 231, 99, 105, 232, 233, 234, 235, 107, 236, 237, 239, 240, 241, 243, 244, 245, 111, 112, 247, 106, 249, 250, 251, 110, 252, 253, 254, 255, 113, 114, 116, 256, 115, 257, 258, 259, 260, 262, 263, 264, 265, 120, 122, 118, 121, 267, 124, 126, 268, 123, 128, 129, 130, 269, 271, 132, 133, 273, 136, 138, 275, 131, 137, 277, 281, 282, 283, 278, 279, 280, 143, 284, 141, 285, 286, 287, 288, 140, 146, 290, 142, 291, 292, 293, 141, 294, 144, 295, 296, 151, 152, 297, 298, 153, 299, 156, 300, 301, 150, 302, 154, 306, 307, 155, 158, 308, 149, 157, 309, 310, 311, 312, 313, 314, 315, 316, 317, 165, 319, 164, 322, 323, 168, 324, 325, 161, 169, 327, 167, 170, 328, 163, 166, 329, 178, 331, 332, 173, 174, 334, 175, 335, 176, 177, 336, 337, 183, 184, 186, 342, 343, 344, 345, 346, 347, 348, 349, 350, 351, 187, 352, 188, 353, 185, 182, 355, 356, 191, 193, 357, 195, 358, 359, 360, 194, 362, 363, 364, 189, 366, 189, 367, 196, 199, 369, 197, 198, 370, 372, 373, 374, 205, 375, 376, 200, 377, 378, 201, 380, 381, 206, 207, 384, 208, 209, 386, 204, 210, 212, 388, 211, 390, 392, 393, 394, 395, 396, 397, 398, 399, 402, 400, 401, 403, 213, 405, 406, 407, 408 }, order { single, single, single, single, single, single, single, single, single, double, double, double, double, double, double, double, double, double, single, single, double, double, double, double, double, double, double, double, double, double, double, single, single, double, single, single, double, single, single, double, double, double, single, single, double, single, single, double, double, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 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, 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, double, 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, 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 } }, stereo { tetrahedral { center 82, above 48, top 84, bottom 96, below 214, parity clockwise, type tetrahedral }, tetrahedral { center 83, above 49, top 85, bottom 97, below 215, parity clockwise, type tetrahedral }, tetrahedral { center 90, above 50, top 94, bottom 92, below 228, parity counterclockwise, type tetrahedral }, tetrahedral { center 91, above 51, top 95, bottom 93, below 229, parity counterclockwise, type tetrahedral }, tetrahedral { center 94, above 90, top 101, bottom 98, below 230, parity counterclockwise, type tetrahedral }, tetrahedral { center 95, above 91, top 102, bottom 100, below 231, parity counterclockwise, type tetrahedral }, tetrahedral { center 103, above 52, top 111, bottom 112, below 247, parity clockwise, type tetrahedral }, tetrahedral { center 106, above 54, top 110, bottom 104, below 252, parity counterclockwise, type tetrahedral }, tetrahedral { center 109, above 53, top 114, bottom 116, below 256, parity clockwise, type tetrahedral }, tetrahedral { center 118, above 59, top 121, bottom 117, below 267, parity counterclockwise, type tetrahedral }, tetrahedral { center 119, above 55, top 124, bottom 126, below 268, parity clockwise, type tetrahedral }, tetrahedral { center 124, above 16, top 119, bottom 133, below 273, parity clockwise, type tetrahedral }, tetrahedral { center 125, above 57, top 136, bottom 138, below 275, parity clockwise, type tetrahedral }, tetrahedral { center 131, above 61, top 143, bottom 127, below 284, parity counterclockwise, type tetrahedral }, tetrahedral { center 134, above 60, top 140, bottom 146, below 290, parity clockwise, type tetrahedral }, tetrahedral { center 142, above 63, top 153, bottom 135, below 299, parity counterclockwise, type tetrahedral }, tetrahedral { center 144, above 64, top 139, bottom 150, below 302, parity clockwise, type tetrahedral }, tetrahedral { center 147, above 62, top 155, bottom 158, below 308, parity clockwise, type tetrahedral }, tetrahedral { center 148, above 65, top 157, bottom 149, below 309, parity counterclockwise, type tetrahedral }, tetrahedral { center 154, above 68, top 145, bottom 165, below 319, parity clockwise, type tetrahedral }, tetrahedral { center 159, above 67, top 169, bottom 161, below 327, parity counterclockwise, type tetrahedral }, tetrahedral { center 160, above 66, top 167, bottom 170, below 328, parity clockwise, type tetrahedral }, tetrahedral { center 163, above 70, top 166, bottom 162, below 329, parity counterclockwise, type tetrahedral }, tetrahedral { center 167, above 28, top 160, bottom 175, below 335, parity clockwise, type tetrahedral }, tetrahedral { center 172, above 71, top 186, bottom 184, below 342, parity counterclockwise, type tetrahedral }, tetrahedral { center 181, above 72, top 193, bottom 191, below 357, parity counterclockwise, type tetrahedral }, tetrahedral { center 182, above 73, top 180, bottom 195, below 358, parity clockwise, type tetrahedral }, tetrahedral { center 185, above 76, top 194, bottom 179, below 362, parity counterclockwise, type tetrahedral }, tetrahedral { center 190, above 75, top 196, bottom 199, below 369, parity clockwise, type tetrahedral }, tetrahedral { center 192, above 77, top 197, bottom 198, below 370, parity clockwise, type tetrahedral }, tetrahedral { center 203, above 78, top 212, bottom 210, below 388, parity counterclockwise, type tetrahedral }, tetrahedral { center 204, above 79, top 211, bottom 202, below 390, 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, 381, 382, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 394, 395, 396, 397, 398, 399, 400, 401, 402, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413 }, conformers { { x { { 153055, 10, -4 }, { 88408, 10, -4 }, { 159045, 10, -4 }, { 97868, 10, -4 }, { 107623, 10, -4 }, { 107058, 10, -4 }, { 133734, 10, -4 }, { 80572, 10, -4 }, { 53087, 10, -4 }, { 139419, 10, -4 }, { 119831, 10, -4 }, { 106806, 10, -4 }, { 146266, 10, -4 }, { 49103, 10, -4 }, { 109787, 10, -4 }, { 157311, 10, -4 }, { 147255, 10, -4 }, { 116398, 10, -4 }, { 101119, 10, -4 }, { 37944, 10, -4 }, { 145375, 10, -4 }, { 155379, 10, -4 }, { 161112, 10, -4 }, { 156415, 10, -4 }, { 62137, 10, -4 }, { 938, 10, -2 }, { 12132, 10, -3 }, { 148578, 10, -4 }, { 100163, 10, -4 }, { 82276, 10, -4 }, { 140711, 10, -4 }, { 24257, 10, -4 }, { 107343, 10, -4 }, { 3685, 10, -3 }, { 111126, 10, -4 }, { 91859, 10, -4 }, { 97348, 10, -4 }, { 194684, 10, -4 }, { 129166, 10, -4 }, { 108886, 10, -4 }, { 113551, 10, -4 }, { 118783, 10, -4 }, { 77992, 10, -4 }, { 107928, 10, -4 }, { 91151, 10, -4 }, { 64817, 10, -4 }, { 48607, 10, -4 }, { 71856, 10, -4 }, { 126749, 10, -4 }, { 121445, 10, -4 }, { 9772, 10, -3 }, { 136558, 10, -4 }, { 63673, 10, -4 }, { 116219, 10, -4 }, { 137693, 10, -4 }, { 121685, 10, -4 }, { 5179, 10, -3 }, { 123449, 10, -4 }, { 111686, 10, -4 }, { 136996, 10, -4 }, { 139441, 10, -4 }, { 51081, 10, -4 }, { 104387, 10, -4 }, { 141234, 10, -4 }, { 147271, 10, -4 }, { 134547, 10, -4 }, { 76458, 10, -4 }, { 110918, 10, -4 }, { 14574, 10, -3 }, { 117434, 10, -4 }, { 107907, 10, -4 }, { 130635, 10, -4 }, { 106568, 10, -4 }, { 115245, 10, -4 }, { 12572, 10, -3 }, { 93462, 10, -4 }, { 120381, 10, -4 }, { 89968, 10, -4 }, { 75135, 10, -4 }, { 9158, 10, -3 }, { 49356, 10, -4 }, { 63981, 10, -4 }, { 13484, 10, -3 }, { 5575, 10, -3 }, { 14293, 10, -3 }, { 5849, 10, -3 }, { 68424, 10, -4 }, { 12984, 10, -3 }, { 13984, 10, -3 }, { 123236, 10, -4 }, { 87794, 10, -4 }, { 125012, 10, -4 }, { 81782, 10, 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{ -2125, 10, -3 }, { 3549, 10, -4 }, { 28919, 10, -4 }, { 24043, 10, -4 }, { 484, 10, -3 }, { 27962, 10, -4 }, { 6788, 10, -4 }, { 14742, 10, -4 }, { -1745, 10, -4 }, { -33499, 10, -4 }, { 14994, 10, -4 }, { 11349, 10, -4 }, { 75056, 10, -4 }, { -53331, 10, -4 }, { -31234, 10, -4 }, { 2089, 10, -3 }, { 3327, 10, -4 }, { 1702, 10, -4 }, { 3078, 10, -4 }, { -307, 10, -3 }, { -511, 10, -3 }, { 3417, 10, -4 }, { -30952, 10, -4 }, { -38783, 10, -4 }, { 194, 10, -4 }, { -2003, 10, -4 }, { 1316, 10, -4 }, { 6353, 10, -4 }, { -187, 10, -4 }, { -15847, 10, -4 }, { 59126, 10, -4 }, { -12216, 10, -4 }, { 2156, 10, -4 }, { -5338, 10, -4 }, { 1657, 10, -3 }, { 7223, 10, -4 }, { 255, 10, -2 }, { -25694, 10, -4 }, { -47299, 10, -4 }, { -22211, 10, -4 }, { -19676, 10, -4 }, { -11282, 10, -4 }, { -2101, 10, -3 }, { -28836, 10, -4 }, { -24882, 10, -4 }, { -7159, 10, -4 }, { -15232, 10, -4 }, { -20191, 10, -4 }, { -19117, 10, -4 }, { -18652, 10, -4 }, { -10414, 10, -4 }, { -13295, 10, -4 }, { -26561, 10, -4 }, { -27297, 10, -4 }, { 16655, 10, -4 }, { 17792, 10, -4 }, { -58887, 10, -4 }, { -46916, 10, -4 }, { 12645, 10, -4 }, { -20588, 10, -4 }, { -28862, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, aromatic, aromatic, wedge-up, wedge-down, aromatic, aromatic, aromatic, wedge-up, wedge-up, aromatic, wedge-up, aromatic, wedge-up, aromatic, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, aromatic, aromatic, wedge-up, aromatic, aromatic, wedge-up, wedge-up, wedge-down, aromatic, aromatic, wedge-up, wedge-up, wedge-down, wedge-down }, aid1 { 58, 58, 82, 83, 90, 91, 94, 95, 103, 106, 109, 115, 115, 118, 119, 120, 120, 123, 124, 125, 128, 131, 132, 134, 137, 142, 144, 147, 148, 154, 159, 160, 163, 167, 168, 168, 172, 176, 177, 181, 182, 185, 187, 188, 190, 192, 203, 204 }, aid2 { 122, 123, 214, 215, 228, 229, 101, 102, 247, 110, 256, 120, 122, 121, 268, 123, 128, 132, 16, 136, 137, 143, 141, 140, 141, 299, 302, 155, 157, 319, 169, 328, 166, 28, 176, 177, 186, 187, 188, 193, 358, 194, 189, 189, 196, 197, 212, 211 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, value ival 0 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 725, 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 48 }, { 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 39 }, { 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 29 }, { 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 '00000371F07FFE00700000000000000000000000000162C58000306000 00000000005801F400001E04100800000D3CE5DE06BECEF3C99200A803B5F75C00828020312220 08D9A1BE6C980A76FEC2D1B394700866F611D8D807BDDFE28EA000000000020000400000000004 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/C132H200N34O41S6/c1-19-62(13)102-131(206)165-35-23- 27-90(165)92(173)45-137-84-51-208-209-52-85-120(195)152-83(50-169)118(193)154- 86-53-210-212-55-88(155-117(192)82(49-168)151-110(185)73(33-34-98(179)180)143- 106(181)64(15)140-119(84)194)123(198)160-99(59(7)8)126(201)150-77(40-69-44-136 -72-26-22-21-25-71(69)72)114(189)162-103(63(14)20-2)132(207)166-36-24-28-91(16 6)125(200)156-89(124(199)163-105(67(18)171)130(205)161-101(61(11)12)128(203)16 4-104(66(17)170)129(204)141-65(16)107(182)144-75(38-58(5)6)111(186)145-74(37-5 7(3)4)108(183)138-46-96(177)142-85)56-213-211-54-87(121(196)146-76(39-68-29-31 -70(172)32-30-68)112(187)147-78(41-93(133)174)109(184)139-47-97(178)158-102)15 7-127(202)100(60(9)10)159-115(190)80(43-95(135)176)148-113(188)79(42-94(134)17 5)149-116(191)81(48-167)153-122(86)197/h21-22,25-26,29-32,44,57-67,73-91,99-10 5,136-137,167-172H,19-20,23-24,27-28,33-43,45-56H2,1-18H3,(H2,133,174)(H2,134, 175)(H2,135,176)(H,138,183)(H,139,184)(H,140,194)(H,141,204)(H,142,177)(H,143, 181)(H,144,182)(H,145,186)(H,146,196)(H,147,187)(H,148,188)(H,149,191)(H,150,2 01)(H,151,185)(H,152,195)(H,153,197)(H,154,193)(H,155,192)(H,156,200)(H,157,20 2)(H,158,178)(H,159,190)(H,160,198)(H,161,205)(H,162,189)(H,163,199)(H,164,203 )(H,179,180)/t62-,63-,64-,65-,66+,67+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-, 83-,84-,85-,86-,87-,88-,89-,90-,91-,99-,100-,101-,102-,103-,104-,105-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "PRVLSCKTAGUELT-WFUFJLBESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { -64, 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 { 3110296803, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C132H200N34O41S6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 31115936, 10, -4 } }, { 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)CNC3CSSCC4C(=O)NC(C(=O)NC5CSSCC(C(= O)NC(C(=O)NC(C(=O)NC(C(=O)N6CCCC6C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1) CC(=O)N)CC7=CC=C(C=C7)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC5=O)CO)CC(=O)N)CC(=O )N)C(C)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N4)CC(C)C )CC(C)C)C)C(C)O)C(C)C)C(C)O)C(C)CC)CC8=CNC9=CC=CC=C98)C(C)C)NC(=O)C(NC(=O)C(NC (=O)C(NC3=O)C)CCC(=O)O)CO)CO" }, { 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)CN[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)N[C@H](C(=O)N6CCC[C @H]6C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CC(=O)N)CC7 =CC=C(C=C7)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC5=O)CO)CC(= O)N)CC(=O)N)C(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]( C(=O)N[C@H](C(=O)NCC(=O)N4)CC(C)C)CC(C)C)C)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H]( C)CC)CC8=CNC9=CC=CC=C98)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC3=O)C)C CC(=O)O)CO)CO" }, { 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 { 131, 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 { 3109293448, 10, -6 } } }, count { heavy-atom 213, atom-chiral 32, atom-chiral-def 32, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1000 } }