PC-Compounds ::= { { id { id cid 46882317 }, 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, 414, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434, 435, 436, 437, 438, 439, 440, 441, 442, 443, 444, 445, 446, 447, 448, 449, 450, 451 }, 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, 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, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 22, 23, 24, 25, 26, 27, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 38, 39, 40, 41, 42, 43, 43, 44, 45, 45, 46, 47, 47, 48, 49, 50, 51, 51, 52, 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, 86, 86, 86, 87, 87, 87, 88, 88, 88, 89, 89, 89, 90, 90, 90, 91, 91, 91, 92, 92, 92, 93, 93, 93, 94, 94, 94, 95, 95, 95, 96, 96, 97, 97, 97, 98, 98, 99, 99, 99, 100, 100, 101, 101, 101, 102, 102, 102, 103, 103, 103, 104, 104, 104, 105, 105, 107, 108, 108, 109, 109, 109, 110, 110, 110, 111, 111, 111, 112, 112, 112, 113, 113, 114, 114, 115, 115, 115, 117, 119, 119, 119, 120, 121, 121, 122, 122, 122, 123, 123, 124, 124, 124, 125, 125, 125, 126, 126, 126, 128, 128, 129, 129, 129, 130, 130, 130, 131, 131, 131, 132, 132, 132, 134, 134, 134, 135, 135, 135, 136, 136, 136, 137, 138, 138, 138, 139, 139, 140, 141, 141, 141, 143, 143, 145, 145, 145, 146, 146, 146, 147, 147, 147, 148, 148, 149, 149, 149, 150, 150, 150, 151, 151, 151, 153, 154, 154, 154, 156, 156, 156, 157, 157, 157, 158, 158, 158, 159, 159, 159, 160, 161, 161, 161, 162, 162, 162, 164, 164, 166, 166, 166, 167, 167, 167, 168, 168, 170, 170, 170, 171, 172, 172, 173, 173, 175, 175, 175, 176, 176, 176, 177, 177, 177, 179, 179, 180, 180, 181, 182, 182, 184, 184, 185, 186, 186, 187, 187, 187, 189, 189, 189, 190, 190, 190, 191, 191, 191, 192, 192, 192, 194, 194, 194, 196, 196, 196, 197, 197, 197, 199, 199, 199, 200, 201, 201, 201, 202, 202, 203, 203, 203, 204, 204, 206, 206, 208, 208, 208, 210, 211, 211, 212, 212, 212, 213, 213, 214, 214, 215, 215, 216, 216, 217, 217, 217, 218, 219, 219, 220, 220, 221, 221, 221, 223, 223, 225, 225, 226, 226, 226, 232, 232, 233, 233, 233, 235, 235, 235 }, aid2 { 2, 114, 141, 4, 128, 162, 6, 180, 184, 106, 107, 116, 117, 118, 120, 127, 133, 137, 140, 142, 144, 152, 153, 155, 163, 356, 160, 163, 165, 169, 173, 370, 171, 174, 178, 181, 183, 185, 188, 193, 195, 200, 205, 419, 205, 207, 209, 210, 222, 437, 218, 224, 438, 222, 225, 441, 227, 229, 230, 232, 446, 236, 237, 102, 105, 107, 106, 110, 246, 109, 113, 117, 108, 120, 257, 116, 119, 264, 118, 134, 270, 123, 137, 276, 121, 140, 277, 127, 130, 285, 133, 299, 300, 142, 145, 301, 144, 150, 313, 143, 155, 314, 139, 160, 315, 152, 156, 321, 148, 171, 329, 165, 175, 341, 164, 181, 347, 169, 177, 348, 168, 185, 352, 172, 198, 362, 174, 365, 366, 178, 194, 367, 183, 187, 368, 179, 200, 369, 182, 195, 376, 188, 196, 379, 189, 193, 385, 186, 210, 388, 198, 402, 403, 202, 218, 404, 198, 409, 207, 217, 410, 209, 221, 413, 206, 228, 414, 211, 231, 416, 216, 229, 423, 215, 234, 424, 226, 230, 428, 223, 236, 431, 227, 235, 432, 228, 439, 440, 228, 442, 231, 443, 444, 231, 445, 234, 447, 448, 234, 449, 237, 450, 451, 103, 106, 238, 104, 239, 240, 105, 241, 242, 243, 244, 108, 114, 245, 111, 118, 247, 115, 116, 248, 112, 249, 250, 113, 251, 252, 253, 254, 255, 256, 124, 258, 259, 123, 122, 127, 260, 121, 125, 261, 126, 129, 262, 128, 263, 133, 265, 266, 131, 132, 267, 136, 268, 269, 271, 272, 273, 274, 275, 135, 142, 278, 279, 280, 281, 282, 283, 284, 144, 286, 287, 138, 288, 289, 290, 291, 292, 139, 146, 147, 293, 149, 294, 148, 143, 295, 296, 152, 297, 151, 153, 298, 302, 303, 304, 305, 306, 307, 308, 309, 163, 310, 311, 155, 159, 312, 161, 316, 317, 154, 158, 165, 318, 157, 169, 319, 166, 170, 320, 167, 322, 323, 324, 325, 326, 164, 174, 327, 328, 168, 330, 331, 173, 332, 176, 333, 334, 172, 335, 336, 178, 337, 338, 339, 340, 179, 342, 343, 344, 345, 180, 183, 346, 349, 350, 351, 184, 188, 353, 354, 355, 357, 358, 182, 190, 359, 360, 361, 186, 192, 363, 191, 193, 364, 195, 197, 371, 205, 372, 373, 199, 374, 375, 204, 377, 378, 207, 380, 381, 201, 209, 382, 203, 383, 384, 206, 386, 387, 202, 208, 389, 390, 212, 391, 211, 392, 393, 213, 214, 394, 395, 215, 396, 397, 216, 398, 399, 222, 400, 401, 219, 405, 220, 406, 407, 408, 411, 412, 225, 227, 415, 223, 224, 417, 224, 418, 230, 420, 421, 232, 422, 425, 426, 229, 233, 427, 429, 430, 237, 433, 434, 236, 435, 436 }, order { single, single, single, single, single, single, single, single, single, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, single, single, double, double, double, double, single, single, double, double, double, double, double, double, double, double, double, double, single, single, double, double, double, double, single, single, double, single, single, double, single, single, double, double, double, 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, 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, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 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, single, single, single, single, single, single } }, stereo { tetrahedral { center 102, above 54, top 103, bottom 106, below 238, parity clockwise, type tetrahedral }, tetrahedral { center 108, above 57, top 114, bottom 107, below 245, parity counterclockwise, type tetrahedral }, tetrahedral { center 109, above 56, top 111, bottom 118, below 247, parity clockwise, type tetrahedral }, tetrahedral { center 110, above 55, top 115, bottom 116, below 248, parity clockwise, type tetrahedral }, tetrahedral { center 119, above 58, top 122, bottom 127, below 260, parity clockwise, type tetrahedral }, tetrahedral { center 121, above 61, top 125, bottom 120, below 261, parity counterclockwise, type tetrahedral }, tetrahedral { center 122, above 119, top 129, bottom 126, below 262, parity counterclockwise, type tetrahedral }, tetrahedral { center 123, above 60, top 128, bottom 117, below 263, parity counterclockwise, type tetrahedral }, tetrahedral { center 130, above 62, top 135, bottom 142, below 278, parity clockwise, type tetrahedral }, tetrahedral { center 139, above 67, top 149, bottom 137, below 294, parity counterclockwise, type tetrahedral }, tetrahedral { center 143, above 66, top 141, bottom 152, below 297, parity clockwise, type tetrahedral }, tetrahedral { center 145, above 64, top 151, bottom 153, below 298, parity clockwise, type tetrahedral }, tetrahedral { center 150, above 65, top 159, bottom 155, below 312, parity counterclockwise, type tetrahedral }, tetrahedral { center 154, above 153, top 165, bottom 158, below 318, parity counterclockwise, type tetrahedral }, tetrahedral { center 156, above 68, top 157, bottom 169, below 319, parity clockwise, type tetrahedral }, tetrahedral { center 157, above 156, top 170, bottom 166, below 320, parity counterclockwise, type tetrahedral }, tetrahedral { center 164, above 71, top 173, bottom 160, below 332, parity counterclockwise, type tetrahedral }, tetrahedral { center 168, above 73, top 162, bottom 178, below 337, parity clockwise, type tetrahedral }, tetrahedral { center 175, above 70, top 180, bottom 183, below 346, parity clockwise, type tetrahedral }, tetrahedral { center 177, above 72, top 184, bottom 188, below 353, parity clockwise, type tetrahedral }, tetrahedral { center 182, above 79, top 190, bottom 181, below 359, parity counterclockwise, type tetrahedral }, tetrahedral { center 186, above 82, top 192, bottom 185, below 363, parity counterclockwise, type tetrahedral }, tetrahedral { center 187, above 77, top 191, bottom 193, below 364, parity clockwise, type tetrahedral }, tetrahedral { center 189, above 81, top 197, bottom 195, below 371, parity counterclockwise, type tetrahedral }, tetrahedral { center 196, above 80, top 201, bottom 209, below 382, parity clockwise, type tetrahedral }, tetrahedral { center 202, above 84, top 212, bottom 200, below 391, parity counterclockwise, type tetrahedral }, tetrahedral { center 217, above 86, top 225, bottom 227, below 415, parity clockwise, type tetrahedral }, tetrahedral { center 223, above 93, top 232, bottom 218, below 422, parity counterclockwise, type tetrahedral }, tetrahedral { center 226, above 92, top 233, bottom 229, below 427, 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, 414, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434, 435, 436, 437, 438, 439, 440, 441, 442, 443, 444, 445, 446, 447, 448, 449, 450, 451 }, conformers { { x { { 55797, 10, -4 }, { 60115, 10, -4 }, { 69541, 10, -4 }, { 6889, 10, -3 }, { 95048, 10, -4 }, { 103551, 10, -4 }, { 65581, 10, -4 }, { 46981, 10, -4 }, { 69914, 10, -4 }, { 61603, 10, -4 }, { 24543, 10, -4 }, { 46123, 10, -4 }, { 74025, 10, -4 }, { 71546, 10, -4 }, { 78632, 10, -4 }, { 4624, 10, -3 }, { 77708, 10, -4 }, { 21353, 10, -4 }, { 85444, 10, -4 }, { 80777, 10, -4 }, { 5532, 10, -3 }, { 72992, 10, -4 }, { 81501, 10, -4 }, { 90305, 10, -4 }, { 82405, 10, -4 }, { 11978, 10, -3 }, { 85822, 10, -4 }, { 47326, 10, -4 }, { 82846, 10, -4 }, { 68247, 10, -4 }, { 83566, 10, -4 }, { 84127, 10, -4 }, { 88054, 10, -4 }, { 103148, 10, -4 }, { 84913, 10, -4 }, { 84722, 10, -4 }, { 49326, 10, -4 }, { 99115, 10, -4 }, { 83749, 10, -4 }, { 63887, 10, -4 }, { 120187, 10, -4 }, { 101228, 10, -4 }, { 361, 10, -2 }, { 52139, 10, -4 }, { 103307, 10, -4 }, { 38206, 10, -4 }, { 55095, 10, -4 }, { 59608, 10, -4 }, { 66263, 10, -4 }, { 83936, 10, 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10, -4 }, { 16126, 10, -4 }, { -35417, 10, -4 }, { 40644, 10, -4 }, { -14601, 10, -4 }, { -6417, 10, -4 }, { -30913, 10, -4 }, { -27929, 10, -4 }, { 1387, 10, -4 }, { 10518, 10, -4 }, { -14199, 10, -4 }, { 15986, 10, -4 }, { 6527, 10, -4 } }, style { annotation { wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, wedge-up, wedge-up }, aid1 { 102, 108, 109, 110, 119, 121, 122, 123, 130, 139, 143, 145, 150, 154, 156, 157, 164, 168, 175, 177, 182, 186, 187, 189, 196, 202, 204, 204, 213, 214, 217, 219, 220, 223, 226 }, aid2 { 238, 245, 247, 115, 260, 125, 129, 263, 135, 149, 297, 151, 159, 158, 319, 170, 173, 337, 346, 353, 190, 192, 191, 197, 201, 212, 213, 214, 219, 220, 225, 224, 224, 232, 233 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 831, 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 57 }, { 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 53 }, { 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 46 }, { 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 '00000371F07FFE00700000000000000000000000000162C000003000 00000000000000010000001E04100800000D2CE5D806B30E83C00200A802A1D23800020000A020 000988818E08888A763E8AD93394700026F613989807BFCBE0AE20000000000000004000000000 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 "2-[(1R,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S, 42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-72-(2-amino-2-oxo-ethyl)- 10,19-bis(3-amino-3-oxo-propyl)-39,96-bis(carboxymethyl)-21,27,30,66-tetrakis( 3-guanidinopropyl)-36,87,93-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-1 6-isobutyl-5a-isopropyl-54-methyl-13,60-bis[(1S)-1-methylpropyl]-a,2,3a,6a,8,1 1,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,9 1,94,97-tetratriacontaoxo-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a,9,12,15,1 8,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-t ritriacontazahexacyclo[55.50.4.424,63.442,81.03,7.044,48]nonadecahectan-33-yl] acetic 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 "2-[(1R,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S, 42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-72-(2-amino-2-oxoethyl)-1 0,19-bis(3-amino-3-oxopropyl)-13,60-bis[(2S)-butan-2-yl]-21,27,30,66-tetrakis( 3-carbamimidamidopropyl)-39,96-bis(carboxymethyl)-36,87,93-tris(hydroxymethyl) -78-[(4-hydroxyphenyl)methyl]-54-methyl-16-(2-methylpropyl)-a,2,3a,6a,8,11,14, 17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94, 97-tetratriacontaoxo-5a-propan-2-yl-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a ,9,12,15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89, 92,95,98-tritriacontazahexacyclo[55.50.4.424,63.442,81.03,7.044,48]nonadecahec tan-33-yl]acetic 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 "2-[(1R,5aS,7S,10S,13 S,16S,19S,21S,24R,27S,30S,33S ,36S,39S,42R,48S,54S,57R,60S< /I>,63R,66S,72S,78S,81R,87S,93S,96S)-72-(2-amino-2-oxoethyl)-10,19-bis(3-amino-3-oxopropyl)-13,60-bi s[(2S)-butan-2-yl]-21,27,30,66-tetrakis(3-carbamimidamidopropyl)-39,96- bis(carboxymethyl)-36,87,93-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-5 4-methyl-16-(2-methylpropyl)-a,2,3a,6a,8,11,14,17,20,22,2 5,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-tetratr iacontaoxo-5a-propan-2-yl-9a,10a,13a,14a,17 a,18a-hexathia-1a,3,4a,7a,9,12,15,18,23,26, 29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriaco ntazahexacyclo[55.50.4.424,63.442,81.03,7.044,48]nonadecahectan-33-yl]acetic 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 "2-[(1R,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S, 42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-72-(2-amino-2-oxoethyl)-1 0,19-bis(3-amino-3-oxopropyl)-13,60-bis[(2S)-butan-2-yl]-21,27,30,66-tetrakis( 3-carbamimidamidopropyl)-39,96-bis(carboxymethyl)-36,87,93-tris(hydroxymethyl) -78-[(4-hydroxyphenyl)methyl]-54-methyl-16-(2-methylpropyl)-a,2,3a,6a,8,11,14, 17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94, 97-tetratriacontaoxo-5a-propan-2-yl-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a ,9,12,15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89, 92,95,98-tritriacontazahexacyclo[55.50.4.424,63.442,81.03,7.044,48]nonadecahec tan-33-yl]acetic 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 "2-[(1R,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S, 42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-72-(2-azanyl-2-oxidanylid ene-ethyl)-10,19-bis(3-azanyl-3-oxidanylidene-propyl)-13,60-bis[(2S)-butan-2-y l]-21,27,30,66-tetrakis(3-carbamimidamidopropyl)-36,87,93-tris(hydroxymethyl)- 39,96-bis(2-hydroxy-2-oxoethyl)-78-[(4-hydroxyphenyl)methyl]-54-methyl-16-(2-m ethylpropyl)-a,2,3a,6a,8,11,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64 ,67,70,73,76,79,82,85,88,91,94,97-tetratriacontakis(oxidanylidene)-5a-propan-2 -yl-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a,9,12,15,18,23,26,29,32,35,38,41 ,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazahexacyclo [55.50.4.424,63.442,81.03,7.044,48]nonadecahectan-33-yl]ethanoic 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 "2-[(1R,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S, 42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-72-(2-amino-2-keto-ethyl) -10,19-bis(3-amino-3-keto-propyl)-39,96-bis(carboxymethyl)-21,27,30,66-tetraki s(3-guanidinopropyl)-78-(4-hydroxybenzyl)-16-isobutyl-5a-isopropyl-a,2,3a,6a,8 ,11,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88 ,91,94,97-tetratriacontaketo-54-methyl-36,87,93-trimethylol-13,60-bis[(1S)-1-m ethylpropyl]-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a,9,12,15,18,23,26,29,32 ,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontaza hexacyclo[55.50.4.424,63.442,81.03,7.044,48]nonadecahectan-33-yl]acetic 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/C136H214N48O47S6/c1-10-62(7)104-129(228)172-73(38 -60(3)4)117(216)164-68(28-30-90(137)189)106(205)67(18-12-32-148-133(140)141)10 8(207)175-83-55-233-234-56-84-124(223)165-69(19-13-33-149-134(142)143)109(208) 154-47-96(195)161-75(40-92(139)191)110(209)155-48-95(194)160-74(39-65-24-26-66 (188)27-25-65)118(217)176-82-54-232-236-58-86(178-120(219)78(43-102(203)204)17 1-122(221)81(53-187)173-119(218)77(42-101(201)202)170-115(214)71(21-15-35-151- 136(146)147)166-114(213)70(167-123(83)222)20-14-34-150-135(144)145)131(230)183 -36-16-22-88(183)126(225)158-46-94(193)159-64(9)107(206)174-85(125(224)182-105 (63(8)11-2)130(229)177-84)57-235-237-59-87(132(231)184-37-17-23-89(184)127(226 )168-72(116(215)181-104)29-31-91(138)190)179-128(227)103(61(5)6)180-99(198)45- 152-93(192)44-153-111(210)76(41-100(199)200)169-121(220)80(52-186)163-98(197)4 9-156-112(211)79(51-185)162-97(196)50-157-113(82)212/h24-27,60-64,67-89,103-10 5,185-188H,10-23,28-59H2,1-9H3,(H2,137,189)(H2,138,190)(H2,139,191)(H,152,192) (H,153,210)(H,154,208)(H,155,209)(H,156,211)(H,157,212)(H,158,225)(H,159,193)( H,160,194)(H,161,195)(H,162,196)(H,163,197)(H,164,216)(H,165,223)(H,166,213)(H ,167,222)(H,168,226)(H,169,220)(H,170,214)(H,171,221)(H,172,228)(H,173,218)(H, 174,206)(H,175,207)(H,176,217)(H,177,229)(H,178,219)(H,179,227)(H,180,198)(H,1 81,215)(H,182,224)(H,199,200)(H,201,202)(H,203,204)(H4,140,141,148)(H4,142,143 ,149)(H4,144,145,150)(H4,146,147,151)/t62-,63-,64-,67-,68-,69-,70-,71-,72-,73- ,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,103-,104-,105 -/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JNDGHTRLEJZRLS-LLTYDBQKSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -161, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "3464.4188780" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C136H214N48O47S6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "3465.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C)C1C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O )NC(C(=O)NC4CSSCC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC( C(=O)NC(CSSCC(C(=O)N1)NC(=O)C(NC(=O)CNC(=O)C5CCCN5C4=O)C)C(=O)N6CCCC6C(=O)NC(C (=O)NC(C(=O)NC(C(=O)NC(C(=O)C(C(=O)N3)CCCNC(=N)N)CCC(=O)N)CC(C)C)C(C)CC)CCC(=O )N)C(C)C)CC(=O)O)CO)CO)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)CNC(=O)C(NC2=O)CCCNC(=N)N) CC(=O)N)CC7=CC=C(C=C7)O)CC(=O)O)CO)CC(=O)O)CCCNC(=N)N)CCCNC(=N)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC[C@H](C)[C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=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]4CSSC[C@@H](C(=O)NCC(=O)N[C @H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC [C@@H](C(=O)N1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]5CCCN5C4=O)C)C(=O)N6CCC[C@H]6C( =O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[C@@H](C(=O)N3)CCCNC(=N)N)C CC(=O)N)CC(C)C)[C@@H](C)CC)CCC(=O)N)C(C)C)CC(=O)O)CO)CO)NC(=O)[C@@H](NC(=O)CNC (=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC2=O)CCCNC(=N)N)CC(=O)N)CC7=CC=C(C=C7)O)CC(=O) O)CO)CC(=O)O)CCCNC(=N)N)CCCNC(=N)N" }, { 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 { 168, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "3463.4155232" } }, count { heavy-atom 237, 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 -1 } } }