PC-Compounds ::= { { id { id cid 44592642 }, 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 }, 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, 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, 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, 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, 17, 18, 19, 20, 20, 21, 22, 23, 24, 25, 26, 27, 27, 28, 29, 29, 30, 31, 32, 33, 34, 35, 35, 36, 36, 37, 38, 39, 40, 41, 42, 43, 44, 44, 45, 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, 75, 76, 76, 76, 77, 77, 77, 78, 78, 78, 79, 79, 79, 80, 80, 80, 81, 81, 81, 82, 82, 83, 83, 83, 84, 84, 84, 85, 85, 85, 86, 86, 86, 87, 87, 87, 88, 88, 88, 89, 89, 90, 90, 90, 91, 91, 91, 92, 92, 93, 93, 93, 94, 94, 94, 97, 97, 97, 98, 98, 98, 101, 101, 101, 102, 102, 102, 103, 103, 103, 104, 104, 104, 105, 105, 105, 106, 107, 108, 108, 108, 109, 109, 110, 110, 110, 111, 111, 111, 112, 112, 113, 113, 113, 114, 114, 116, 116, 117, 117, 117, 119, 119, 119, 120, 120, 120, 121, 121, 121, 122, 122, 122, 123, 123, 124, 125, 125, 126, 126, 126, 127, 129, 129, 129, 130, 130, 130, 131, 131, 131, 132, 132, 133, 133, 134, 134, 135, 135, 135, 136, 136, 136, 137, 137, 137, 138, 138, 138, 139, 139, 140, 140, 141, 141, 141, 142, 144, 145, 145, 145, 146, 146, 147, 147, 148, 148, 150, 150, 151, 151, 151, 152, 153, 153, 154, 154, 156, 156, 156, 157, 157, 157, 159, 159, 159, 162, 162, 162, 163, 164, 164, 165, 165, 165, 166, 166, 167, 167, 167, 168, 168, 168, 169, 169, 169, 172, 172, 173, 173, 173, 175, 176, 176, 176, 177, 177, 177, 178, 178, 178, 180, 180, 180, 181, 181, 181, 182, 182, 182, 183, 183, 183, 184, 184, 185, 185, 185, 187, 188, 188, 189, 189, 189, 190, 190, 190, 191, 191, 193, 193, 193, 194, 194, 195, 195, 197, 197, 197, 198, 198, 198, 199, 199, 201, 201, 201, 203, 203, 203, 204, 204, 204, 205, 205, 205, 206, 206, 207, 207, 208, 208, 208, 209, 210, 210, 211, 211, 211, 212, 212, 212, 213, 213, 213, 214, 214, 214, 215, 215, 216, 216, 219, 219, 219, 220, 220, 220, 221, 221, 223, 223, 223, 225, 225 }, aid2 { 3, 114, 4, 116, 141, 145, 6, 154, 194, 95, 96, 99, 100, 106, 107, 115, 118, 124, 127, 128, 142, 143, 148, 345, 149, 152, 155, 158, 160, 161, 166, 386, 163, 172, 396, 171, 170, 174, 175, 179, 186, 413, 195, 423, 186, 187, 192, 196, 200, 202, 209, 218, 440, 217, 224, 85, 88, 95, 86, 91, 96, 93, 107, 248, 94, 106, 249, 99, 105, 256, 100, 108, 257, 109, 127, 275, 112, 124, 276, 115, 119, 278, 118, 131, 287, 125, 142, 300, 128, 138, 304, 132, 152, 316, 143, 151, 324, 146, 161, 330, 147, 163, 331, 149, 157, 332, 150, 175, 337, 155, 165, 341, 153, 170, 342, 158, 159, 343, 160, 176, 351, 169, 174, 359, 164, 187, 361, 171, 178, 362, 190, 192, 387, 193, 196, 390, 184, 200, 391, 179, 397, 398, 191, 209, 406, 202, 208, 412, 199, 222, 424, 210, 217, 429, 221, 438, 439, 222, 443, 444, 222, 445, 224, 446, 447, 225, 448, 449, 87, 99, 226, 90, 100, 227, 89, 228, 229, 89, 230, 231, 232, 233, 92, 234, 235, 92, 236, 237, 238, 239, 95, 97, 240, 96, 98, 241, 101, 103, 242, 102, 104, 243, 110, 244, 245, 111, 246, 247, 250, 251, 252, 253, 254, 255, 114, 115, 258, 109, 112, 116, 118, 259, 113, 260, 261, 262, 263, 264, 265, 266, 117, 267, 120, 121, 268, 269, 270, 271, 272, 123, 273, 274, 122, 128, 277, 279, 280, 281, 282, 283, 284, 126, 130, 285, 133, 134, 125, 129, 286, 135, 288, 289, 132, 136, 137, 290, 291, 292, 293, 143, 294, 295, 296, 297, 139, 298, 140, 299, 301, 302, 303, 305, 306, 307, 308, 309, 310, 148, 149, 311, 144, 312, 144, 313, 147, 314, 315, 146, 317, 150, 318, 319, 154, 320, 155, 321, 322, 323, 160, 325, 156, 158, 326, 153, 162, 327, 328, 329, 167, 333, 334, 166, 171, 335, 161, 172, 336, 179, 338, 339, 164, 168, 340, 173, 174, 344, 180, 346, 186, 347, 348, 181, 182, 349, 170, 177, 350, 352, 353, 188, 354, 355, 184, 192, 195, 356, 185, 357, 358, 183, 196, 360, 363, 364, 365, 366, 367, 368, 369, 370, 371, 189, 372, 373, 374, 375, 199, 376, 377, 191, 206, 207, 203, 204, 378, 194, 202, 379, 198, 380, 197, 200, 381, 382, 383, 384, 385, 201, 388, 389, 205, 392, 393, 394, 395, 212, 213, 399, 400, 401, 402, 403, 404, 405, 211, 407, 408, 215, 409, 216, 410, 214, 217, 411, 210, 220, 414, 221, 415, 416, 417, 418, 419, 420, 421, 422, 219, 425, 426, 218, 427, 218, 428, 223, 430, 431, 224, 432, 433, 434, 435, 225, 436, 437, 441, 442 }, order { single, single, single, single, single, single, single, single, single, double, double, double, double, double, double, double, double, double, double, double, double, double, single, single, double, double, double, double, double, double, single, single, double, single, single, double, double, double, double, double, single, single, single, single, double, double, double, double, 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, 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, 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, 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, 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, double, 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 } }, stereo { tetrahedral { center 85, above 47, top 87, bottom 99, below 226, parity clockwise, type tetrahedral }, tetrahedral { center 86, above 48, top 90, bottom 100, below 227, parity clockwise, type tetrahedral }, tetrahedral { center 93, above 49, top 97, bottom 95, below 240, parity counterclockwise, type tetrahedral }, tetrahedral { center 94, above 50, top 98, bottom 96, below 241, parity counterclockwise, type tetrahedral }, tetrahedral { center 97, above 93, top 103, bottom 101, below 242, parity counterclockwise, type tetrahedral }, tetrahedral { center 98, above 94, top 104, bottom 102, below 243, parity counterclockwise, type tetrahedral }, tetrahedral { center 105, above 51, top 114, bottom 115, below 258, parity clockwise, type tetrahedral }, tetrahedral { center 108, above 52, top 116, bottom 118, below 259, parity clockwise, type tetrahedral }, tetrahedral { center 109, above 53, top 113, bottom 106, below 260, parity counterclockwise, type tetrahedral }, tetrahedral { center 112, above 54, top 117, bottom 107, below 267, parity counterclockwise, type tetrahedral }, tetrahedral { center 119, above 55, top 122, bottom 128, below 277, parity clockwise, type tetrahedral }, tetrahedral { center 122, above 119, top 130, bottom 126, below 285, parity counterclockwise, type tetrahedral }, tetrahedral { center 125, above 57, top 129, bottom 124, below 286, parity counterclockwise, type tetrahedral }, tetrahedral { center 138, above 58, top 148, bottom 149, below 311, parity clockwise, type tetrahedral }, tetrahedral { center 146, above 61, top 154, bottom 142, below 320, parity counterclockwise, type tetrahedral }, tetrahedral { center 147, above 62, top 141, bottom 155, below 321, parity clockwise, type tetrahedral }, tetrahedral { center 150, above 64, top 145, bottom 160, below 325, parity clockwise, type tetrahedral }, tetrahedral { center 151, above 60, top 156, bottom 158, below 326, parity clockwise, type tetrahedral }, tetrahedral { center 153, above 66, top 162, bottom 152, below 327, parity counterclockwise, type tetrahedral }, tetrahedral { center 157, above 63, top 166, bottom 171, below 335, parity clockwise, type tetrahedral }, tetrahedral { center 159, above 67, top 172, bottom 161, below 336, parity counterclockwise, type tetrahedral }, tetrahedral { center 164, above 70, top 168, bottom 163, below 340, parity counterclockwise, type tetrahedral }, tetrahedral { center 165, above 65, top 173, bottom 174, below 344, parity clockwise, type tetrahedral }, tetrahedral { center 166, above 27, top 157, bottom 180, below 346, parity clockwise, type tetrahedral }, tetrahedral { center 169, above 69, top 177, bottom 170, below 350, parity counterclockwise, type tetrahedral }, tetrahedral { center 176, above 68, top 195, bottom 192, below 356, parity counterclockwise, type tetrahedral }, tetrahedral { center 178, above 71, top 183, bottom 196, below 360, parity clockwise, type tetrahedral }, tetrahedral { center 190, above 72, top 194, bottom 202, below 379, parity clockwise, type tetrahedral }, tetrahedral { center 191, above 76, top 198, bottom 187, below 380, parity counterclockwise, type tetrahedral }, tetrahedral { center 193, above 73, top 197, bottom 200, below 381, parity clockwise, type tetrahedral }, tetrahedral { center 208, above 77, top 214, bottom 217, below 411, parity clockwise, type tetrahedral }, tetrahedral { center 210, above 79, top 220, bottom 209, below 414, 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 }, conformers { { x { { 134583, 10, -4 }, { 25, 10, -1 }, { 935, 10, -2 }, { 30357, 10, -4 }, { 85, 10, -1 }, { 425, 10, -2 }, { 154062, 10, -4 }, { 595, 10, -2 }, { 146818, 10, -4 }, { 49583, 10, -4 }, { 66786, 10, -4 }, { 150385, 10, -4 }, { 14875, 10, -3 }, { 1105, 10, -2 }, { 150385, 10, -4 }, { 12143, 10, -4 }, { 154062, 10, -4 }, { 133571, 10, -4 }, { 91071, 10, -4 }, { 1615, 10, -2 }, { 7727, 10, -4 }, { 2125, 10, -3 }, { 1105, 10, -2 }, { 100455, 10, -4 }, { 7083, 10, -4 }, { 95625, 10, -4 }, { 30357, 10, -4 }, { 120417, 10, -4 }, { 111154, 10, -4 }, { 7083, 10, -4 }, { 109286, 10, -4 }, { 115357, 10, -4 }, { 5, 10, -1 }, { 10625, 10, -3 }, { 105, 10, -1 }, { 38636, 10, -4 }, { 115, 10, -1 }, { 765, 10, -2 }, { 85, 10, -2 }, { 6071, 10, -4 }, { 7727, 10, -4 }, { 53125, 10, -4 }, { 66786, 10, -4 }, { 51, 10, -1 }, { 69546, 10, -4 }, { 55, 10, -1 }, { 164688, 10, -4 }, { 54643, 10, -4 }, { 163462, 10, -4 }, { 6375, 10, -3 }, { 162273, 10, -4 }, { 38636, 10, -4 }, { 38636, 10, -4 }, { 163462, 10, -4 }, { 162917, 10, -4 }, { 95, 10, -1 }, { 157857, 10, -4 }, { 164688, 10, -4 }, { 17, 10, -1 }, { 92083, 10, -4 }, { 6375, 10, -3 }, { 134583, 10, -4 }, { 5312, 10, -4 }, { 6538, 10, -4 }, { 1275, 10, -2 }, { 133571, 10, -4 }, { 765, 10, -2 }, { 6538, 10, -4 }, { 1275, 10, -2 }, { 935, 10, -2 }, { 7083, 10, -4 }, { 12143, 10, -4 }, { 7727, 10, -4 }, { 5312, 10, -4 }, { 14875, 10, -3 }, { 78929, 10, -4 }, { 74375, 10, -4 }, { 99167, 10, -4 }, { 85, 10, -1 }, { 77917, 10, -4 }, { 2125, 10, -3 }, { 6375, 10, -3 }, { 65, 10, -1 }, { 425, 10, -2 }, { 1445, 10, -2 }, { 6375, 10, -3 }, { 115909, 10, -4 }, { 1615, 10, -2 }, { 162273, 10, -4 }, { 66786, 10, -4 }, { 49583, 10, -4 }, { 77917, 10, -4 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258, 259, 113, 117, 277, 130, 133, 134, 129, 139, 140, 148, 144, 144, 320, 321, 325, 156, 162, 335, 172, 168, 173, 27, 177, 195, 183, 206, 207, 379, 198, 197, 215, 216, 214, 220, 218, 218 } } } } } }, 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 { 75, 10, 2 } }, { 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 49 }, { 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 42 }, { 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 41 }, { 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 '00000371F07FFE00700000000000000000000000000162C000003060 00000000000000014000001E04100800000D3CE5D806B30E83C00200A80221D23800020000A020 000988818E08888A763E82D93394700026F613989807BDDFA28E20000000000000004000000000 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 "3-[(1R,7S,10S,13R,16S,19S,22S,28S,31R,34S,37S,40S,43S,46S, 52R,55S,58R,61S,64S,67S,70S,73R,76S,79S,82S,88S,91S,97S)-61,67-bis(4-aminobuty l)-64,82-bis(2-amino-2-oxo-ethyl)-19-benzyl-79-(3-guanidinopropyl)-40-[(1R)-1- hydroxyethyl]-10,37,55-tris(hydroxymethyl)-76-[(4-hydroxyphenyl)methyl]-43,46- diisobutyl-16,70,88-triisopropyl-22,34,91-tris[(1S)-1-methylpropyl]-2,5,8,11,1 4,17,20,23,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,9 8-hentriacontaoxo-1a,2a,5a,6a,9a,10a-hexathia-3,6,9,12,15,18,21,24,30,33,36,39 ,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,99-hentriacontazahexacy clo[50.47.4.413,58.431,73.024,28.093,97]hendecahectan-7-yl]propanoic 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 "3-[(1R,7S,10S,13R,16S,19S,22S,28S,31R,34S,37S,40S,43S,46S, 52R,55S,58R,61S,64S,67S,70S,73R,76S,79S,82S,88S,91S,97S)-61,67-bis(4-aminobuty l)-64,82-bis(2-amino-2-oxoethyl)-22,34,91-tris[(2S)-butan-2-yl]-79-(3-carbamim idamidopropyl)-40-[(1R)-1-hydroxyethyl]-10,37,55-tris(hydroxymethyl)-76-[(4-hy droxyphenyl)methyl]-43,46-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,29,32,35,38 ,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,98-hentriacontaoxo-19-( phenylmethyl)-16,70,88-tri(propan-2-yl)-1a,2a,5a,6a,9a,10a-hexathia-3,6,9,12,1 5,18,21,24,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,9 9-hentriacontazahexacyclo[50.47.4.413,58.431,73.024,28.093,97]hendecahectan-7- yl]propanoic 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 "3-[(1R,7S,10S,13R,16S,1 9S,22S,28S,31R,34S,37S,40S,43 S,46S,52R,55S,58R,61S,64S,67< I>S,70S,73R,76S,79S,82S,88S,91S,97S)-61,67-bis(4-aminobutyl)-64,82-bis(2-amino-2-oxoethyl)-19-be nzyl-22,34,91-tris[(2S)-butan-2-yl]-79-(3-carbamimidamidopropyl)-40-[(1 R)-1-hydroxyethyl]-10,37,55-tris(hydroxymethyl)-76-[(4-hydroxyphenyl)me thyl]-43,46-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,29,32,35,38,41,44,47,50,5 3,56,59,62,65,68,71,74,77,80,83,86,89,92,98-hentriacontaoxo-16,70,88-tri(propa n-2-yl)-1a,2a,5a,6a,9a,10a-hexathia- 3,6,9,12,15,18,21,24,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84, 87,90,93,99-hentriacontazahexacyclo[50.47.4.413,58.431,73.024,28.093,97]hendecahectan-7-yl]propanoic 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 "3-[(1R,7S,10S,13R,16S,19S,22S,28S,31R,34S,37S,40S,43S,46S, 52R,55S,58R,61S,64S,67S,70S,73R,76S,79S,82S,88S,91S,97S)-61,67-bis(4-aminobuty l)-64,82-bis(2-amino-2-oxoethyl)-19-benzyl-22,34,91-tris[(2S)-butan-2-yl]-79-( 3-carbamimidamidopropyl)-40-[(1R)-1-hydroxyethyl]-10,37,55-tris(hydroxymethyl) -76-[(4-hydroxyphenyl)methyl]-43,46-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,2 9,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,98-hentriacon taoxo-16,70,88-tri(propan-2-yl)-1a,2a,5a,6a,9a,10a-hexathia-3,6,9,12,15,18,21, 24,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,99-hentri acontazahexacyclo[50.47.4.413,58.431,73.024,28.093,97]hendecahectan-7-yl]propa noic 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 "3-[(1R,7S,10S,13R,16S,19S,22S,28S,31R,34S,37S,40S,43S,46S, 52R,55S,58R,61S,64S,67S,70S,73R,76S,79S,82S,88S,91S,97S)-61,67-bis(4-azanylbut yl)-64,82-bis(2-azanyl-2-oxidanylidene-ethyl)-22,34,91-tris[(2S)-butan-2-yl]-7 9-(3-carbamimidamidopropyl)-10,37,55-tris(hydroxymethyl)-76-[(4-hydroxyphenyl) methyl]-43,46-bis(2-methylpropyl)-40-[(1R)-1-oxidanylethyl]-2,5,8,11,14,17,20, 23,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,98-hentri acontakis(oxidanylidene)-19-(phenylmethyl)-16,70,88-tri(propan-2-yl)-1a,2a,5a, 6a,9a,10a-hexathia-3,6,9,12,15,18,21,24,30,33,36,39,42,45,48,51,54,57,60,63,66 ,69,72,75,78,81,84,87,90,93,99-hentriacontazahexacyclo[50.47.4.413,58.431,73.0 24,28.093,97]hendecahectan-7-yl]propanoic 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 "3-[(1R,7S,10S,13R,16S,19S,22S,28S,31R,34S,37S,40S,43S,46S, 52R,55S,58R,61S,64S,67S,70S,73R,76S,79S,82S,88S,91S,97S)-61,67-bis(4-aminobuty l)-64,82-bis(2-amino-2-keto-ethyl)-19-benzyl-79-(3-guanidinopropyl)-76-(4-hydr oxybenzyl)-40-[(1R)-1-hydroxyethyl]-43,46-diisobutyl-16,70,88-triisopropyl-2,5 ,8,11,14,17,20,23,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86, 89,92,98-hentriacontaketo-10,37,55-trimethylol-22,34,91-tris[(1S)-1-methylprop yl]-1a,2a,5a,6a,9a,10a-hexathia-3,6,9,12,15,18,21,24,30,33,36,39,42,45,48,51,5 4,57,60,63,66,69,72,75,78,81,84,87,90,93,99-hentriacontazahexacyclo[50.47.4.41 3,58.431,73.024,28.093,97]hendecahectan-7-yl]propionic 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/C141H224N38O40S6/c1-18-72(14)109-137(216)165-91(6 0-182)126(205)177-112(75(17)183)138(217)161-84(50-68(6)7)120(199)157-83(49-67( 4)5)113(192)149-56-103(188)153-93-62-221-220-61-92-115(194)151-55-102(187)152- 82(42-43-105(190)191)118(197)163-89(58-180)124(203)167-96-65-224-222-63-94(166 -125(204)90(59-181)164-127(93)206)128(207)156-79(33-24-26-44-142)116(195)160-8 8(54-101(145)186)122(201)154-80(34-25-27-45-143)119(198)172-108(71(12)13)135(2 14)170-95(64-223-225-66-97(131(210)174-109)169-133(212)99-37-30-47-178(99)139( 218)110(73(15)19-2)175-123(202)86(51-76-31-22-21-23-32-76)162-134(213)107(70(1 0)11)173-130(96)209)129(208)158-85(52-77-38-40-78(184)41-39-77)121(200)155-81( 35-28-46-148-141(146)147)117(196)159-87(53-100(144)185)114(193)150-57-104(189) 171-106(69(8)9)136(215)176-111(74(16)20-3)140(219)179-48-29-36-98(179)132(211) 168-92/h21-23,31-32,38-41,67-75,79-99,106-112,180-184H,18-20,24-30,33-37,42-66 ,142-143H2,1-17H3,(H2,144,185)(H2,145,186)(H,149,192)(H,150,193)(H,151,194)(H, 152,187)(H,153,188)(H,154,201)(H,155,200)(H,156,207)(H,157,199)(H,158,208)(H,1 59,196)(H,160,195)(H,161,217)(H,162,213)(H,163,197)(H,164,206)(H,165,216)(H,16 6,204)(H,167,203)(H,168,211)(H,169,212)(H,170,214)(H,171,189)(H,172,198)(H,173 ,209)(H,174,210)(H,175,202)(H,176,215)(H,177,205)(H,190,191)(H4,146,147,148)/t 72-,73-,74-,75+,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94 -,95-,96-,97-,98-,99-,106-,107-,108-,109-,110-,111-,112-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QRZDNWCHQRFTOQ-OFSRULCSSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -56, 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 "3282.5019860" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C141H224N38O40S6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "3283.9" }, { 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)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC2CSS CC3C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N C(CSSCC(C(=O)N1)NC(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)C)CC6=CC=CC=C6)C (C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N7CCCC7C(=O)N3)C(C)C C)C(C)C)CC(=O)N)CCCNC(=N)N)CC8=CC=C(C=C8)O)C(C)C)CCCCN)CC(=O)N)CCCCN)NC(=O)C(N C2=O)CO)CO)CCC(=O)O)CC(C)C)CC(C)C)C(C)O)CO" }, { 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](C(=O)N[C@H](C(=O)N[C@H](C(=O)N [C@H](C(=O)NCC(=O)N[C@H]2CSSC[C@H]3C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]4 CSSC[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](CSSC[C @@H](C(=O)N1)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC4=O)C(C )C)CC6=CC=CC=C6)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[ C@H](C(=O)N[C@H](C(=O)N7CCC[C@H]7C(=O)N3)[C@@H](C)CC)C(C)C)CC(=O)N)CCCNC(=N)N) CC8=CC=C(C=C8)O)C(C)C)CCCCN)CC(=O)N)CCCCN)NC(=O)[C@@H](NC2=O)CO)CO)CCC(=O)O)CC (C)C)CC(C)C)[C@@H](C)O)CO" }, { 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 { 137, 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 "3281.4986311" } }, count { heavy-atom 225, 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 -1 } } }