PC-Compounds ::= { { id { id cid 53468168 }, 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 }, 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, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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 } }, 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, 28, 29, 30, 31, 31, 32, 32, 33, 34, 35, 36, 36, 37, 37, 38, 39, 40, 41, 42, 43, 43, 44, 45, 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, 75, 76, 76, 76, 77, 77, 77, 78, 78, 78, 79, 79, 79, 80, 80, 80, 81, 81, 82, 82, 82, 83, 83, 83, 84, 84, 84, 85, 85, 85, 86, 86, 86, 87, 87, 88, 88, 88, 89, 89, 89, 91, 91, 91, 92, 92, 92, 93, 93, 94, 94, 94, 96, 96, 96, 98, 98, 98, 99, 99, 99, 101, 101, 101, 102, 102, 102, 103, 103, 103, 104, 104, 104, 105, 106, 106, 106, 107, 107, 108, 108, 108, 109, 109, 110, 110, 110, 112, 113, 113, 113, 114, 114, 114, 115, 115, 116, 116, 116, 118, 118, 119, 120, 120, 121, 122, 122, 122, 124, 124, 124, 125, 125, 125, 126, 126, 127, 127, 127, 128, 128, 128, 129, 129, 129, 130, 130, 130, 131, 132, 132, 132, 133, 133, 134, 134, 134, 135, 136, 137, 137, 138, 138, 139, 139, 141, 141, 142, 142, 142, 143, 143, 143, 145, 145, 146, 146, 147, 147, 148, 148, 148, 149, 149, 151, 152, 152, 152, 154, 154, 154, 155, 155, 155, 156, 156, 156, 159, 159, 159, 160, 160, 160, 162, 162, 162, 165, 165, 165, 167, 167, 167, 168, 168, 168, 169, 169, 169, 170, 170, 171, 171, 173, 174, 174, 174, 175, 175, 175, 176, 176, 176, 177, 177, 178, 178, 179, 180, 180, 181, 181, 182, 182, 182, 183, 183, 185, 185, 185, 187, 187, 187, 188, 188, 189, 189, 189, 190, 190, 191, 191, 192, 192, 192, 193, 193, 193, 197, 197, 197, 198, 198, 198, 199, 199, 199, 200, 200, 201, 201, 202, 202, 202, 203, 204, 204, 205, 205, 205, 208, 208, 208, 210, 210, 211, 211, 211, 212, 212, 212, 213, 213, 214, 214, 214, 215, 215 }, aid2 { 3, 109, 4, 115, 134, 142, 6, 149, 182, 90, 95, 97, 100, 105, 111, 112, 117, 119, 121, 123, 131, 135, 141, 329, 140, 144, 150, 153, 157, 158, 161, 163, 164, 166, 170, 373, 171, 375, 172, 173, 179, 184, 396, 188, 399, 184, 186, 194, 195, 196, 206, 414, 203, 209, 213, 420, 84, 86, 90, 88, 92, 97, 89, 105, 236, 95, 103, 240, 96, 112, 244, 100, 108, 251, 107, 119, 262, 111, 114, 263, 117, 128, 276, 118, 131, 277, 120, 135, 278, 123, 132, 282, 133, 153, 304, 140, 148, 307, 138, 157, 312, 139, 161, 314, 136, 315, 316, 144, 162, 318, 150, 154, 320, 152, 166, 328, 147, 173, 330, 159, 163, 332, 156, 179, 341, 164, 176, 344, 158, 352, 353, 172, 185, 359, 183, 186, 369, 177, 207, 374, 181, 195, 376, 180, 203, 379, 189, 194, 380, 196, 199, 391, 204, 209, 400, 207, 412, 413, 207, 415, 210, 416, 417, 215, 421, 422, 85, 95, 216, 87, 217, 218, 87, 219, 220, 221, 222, 91, 100, 223, 90, 94, 224, 93, 225, 226, 93, 227, 228, 229, 230, 99, 101, 231, 97, 98, 232, 102, 104, 233, 106, 234, 235, 237, 238, 239, 110, 241, 242, 109, 111, 243, 245, 246, 247, 107, 248, 249, 250, 113, 252, 115, 117, 253, 254, 255, 256, 257, 258, 118, 121, 259, 260, 116, 123, 261, 264, 265, 122, 125, 266, 267, 268, 120, 124, 269, 126, 127, 270, 271, 129, 130, 272, 273, 274, 275, 136, 137, 279, 280, 281, 140, 283, 284, 285, 286, 287, 288, 289, 290, 133, 141, 144, 291, 143, 292, 138, 293, 294, 139, 145, 146, 295, 150, 296, 149, 297, 298, 299, 147, 300, 301, 158, 302, 303, 151, 305, 151, 306, 164, 308, 155, 163, 309, 310, 311, 313, 153, 160, 317, 166, 167, 319, 169, 321, 322, 157, 165, 323, 161, 170, 324, 168, 325, 326, 171, 172, 327, 174, 175, 331, 178, 333, 334, 177, 335, 336, 184, 337, 338, 339, 340, 342, 343, 181, 345, 346, 347, 348, 349, 350, 186, 188, 351, 354, 355, 190, 191, 180, 187, 356, 357, 358, 183, 361, 362, 196, 360, 194, 197, 363, 193, 364, 365, 366, 367, 192, 195, 368, 200, 370, 201, 371, 198, 205, 372, 202, 377, 378, 381, 382, 383, 211, 384, 385, 208, 209, 386, 206, 387, 206, 388, 210, 389, 390, 204, 213, 392, 393, 394, 395, 212, 397, 398, 401, 402, 403, 404, 405, 214, 406, 407, 408, 409, 215, 410, 411, 418, 419 }, 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, double, double, double, double, single, single, single, single, double, double, double, single, single, single, single, 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, 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, double, 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, 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, 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, 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 } }, stereo { tetrahedral { center 84, above 47, top 85, bottom 95, below 216, parity clockwise, type tetrahedral }, tetrahedral { center 88, above 48, top 91, bottom 100, below 223, parity clockwise, type tetrahedral }, tetrahedral { center 89, above 49, top 94, bottom 90, below 224, parity counterclockwise, type tetrahedral }, tetrahedral { center 94, above 89, top 101, bottom 99, below 231, parity counterclockwise, type tetrahedral }, tetrahedral { center 96, above 51, top 98, bottom 97, below 232, parity counterclockwise, type tetrahedral }, tetrahedral { center 98, above 96, top 104, bottom 102, below 233, parity counterclockwise, type tetrahedral }, tetrahedral { center 103, above 50, top 109, bottom 111, below 243, parity clockwise, type tetrahedral }, tetrahedral { center 107, above 53, top 113, bottom 105, below 252, parity counterclockwise, type tetrahedral }, tetrahedral { center 108, above 52, top 115, bottom 117, below 253, parity clockwise, type tetrahedral }, tetrahedral { center 114, above 54, top 116, bottom 123, below 261, parity clockwise, type tetrahedral }, tetrahedral { center 116, above 114, top 125, bottom 122, below 266, parity counterclockwise, type tetrahedral }, tetrahedral { center 120, above 57, top 124, bottom 119, below 269, parity counterclockwise, type tetrahedral }, tetrahedral { center 132, above 58, top 141, bottom 144, below 291, parity clockwise, type tetrahedral }, tetrahedral { center 133, above 59, top 143, bottom 131, below 292, parity counterclockwise, type tetrahedral }, tetrahedral { center 138, above 61, top 134, bottom 150, below 296, parity clockwise, type tetrahedral }, tetrahedral { center 139, above 62, top 149, bottom 135, below 297, parity counterclockwise, type tetrahedral }, tetrahedral { center 147, above 67, top 142, bottom 164, below 308, parity clockwise, type tetrahedral }, tetrahedral { center 148, above 60, top 155, bottom 163, below 309, parity clockwise, type tetrahedral }, tetrahedral { center 152, above 66, top 160, bottom 153, below 317, parity counterclockwise, type tetrahedral }, tetrahedral { center 154, above 65, top 167, bottom 166, below 319, parity counterclockwise, type tetrahedral }, tetrahedral { center 156, above 69, top 165, bottom 157, below 323, parity counterclockwise, type tetrahedral }, tetrahedral { center 159, above 68, top 170, bottom 161, below 324, parity counterclockwise, type tetrahedral }, tetrahedral { center 162, above 64, top 171, bottom 172, below 327, parity clockwise, type tetrahedral }, tetrahedral { center 176, above 70, top 188, bottom 186, below 351, parity counterclockwise, type tetrahedral }, tetrahedral { center 180, above 76, top 187, bottom 179, below 356, parity counterclockwise, type tetrahedral }, tetrahedral { center 183, above 73, top 182, bottom 196, below 360, parity clockwise, type tetrahedral }, tetrahedral { center 185, above 72, top 197, bottom 194, below 363, parity counterclockwise, type tetrahedral }, tetrahedral { center 189, above 77, top 192, bottom 195, below 368, parity clockwise, type tetrahedral }, tetrahedral { center 192, above 189, top 205, bottom 198, below 372, parity counterclockwise, type tetrahedral }, tetrahedral { center 199, above 78, top 208, bottom 209, below 386, parity clockwise, type tetrahedral }, tetrahedral { center 204, above 79, top 213, bottom 203, below 392, 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 }, conformers { { x { { 126667, 10, -4 }, { 25, 10, -1 }, { 8, 10, 0 }, { 28571, 10, -4 }, { 8, 10, 0 }, { 4, 10, 0 }, { 145, 10, -1 }, { 138182, 10, -4 }, { 44444, 10, -4 }, { 62857, 10, -4 }, { 141538, 10, -4 }, { 14, 10, 0 }, { 46667, 10, -4 }, { 8, 10, 0 }, { 141538, 10, -4 }, { 12, 10, 0 }, { 145, 10, -1 }, { 11429, 10, -4 }, { 125714, 10, -4 }, { 15, 10, 0 }, { 85714, 10, -4 }, { 8889, 10, -4 }, { 97778, 10, -4 }, { 102857, 10, -4 }, { 12, 10, 0 }, { 2, 10, 0 }, { 9, 10, 0 }, { 94546, 10, -4 }, { 6667, 10, -4 }, { 1, 10, 1 }, { 104615, 10, -4 }, { 33333, 10, -4 }, { 8, 10, -1 }, { 5, 10, -1 }, { 55385, 10, -4 }, { 95, 10, -1 }, { 36364, 10, -4 }, { 105, 10, -1 }, { 8, 10, -1 }, { 6154, 10, -4 }, { 7273, 10, -4 }, { 5, 10, 0 }, { 8, 10, 0 }, { 62857, 10, -4 }, { 65454, 10, -4 }, { 51429, 10, -4 }, { 155, 10, -1 }, { 43077, 10, -4 }, { 153846, 10, -4 }, { 152727, 10, -4 }, { 4, 10, 0 }, { 36364, 10, -4 }, { 153846, 10, -4 }, { 153333, 10, -4 }, { 85, 10, -1 }, { 44444, 10, -4 }, { 148571, 10, -4 }, { 155, 10, -1 }, { 125714, 10, -4 }, { 86667, 10, -4 }, { 131429, 10, -4 }, { 6, 10, 0 }, { 85, 10, -1 }, { 5, 10, -1 }, { 115556, 10, -4 }, { 113333, 10, -4 }, { 6154, 10, -4 }, { 72, 10, -1 }, { 67692, 10, -4 }, { 6154, 10, -4 }, { 6, 10, 0 }, { 6667, 10, -4 }, { 11429, 10, -4 }, { 133333, 10, -4 }, { 5, 10, -1 }, { 74286, 10, -4 }, { 7273, 10, -4 }, { 7, 10, 0 }, { 8, 10, 0 }, { 1, 10, 1 }, { 14, 10, 0 }, { 85714, 10, -4 }, { 4, 10, 0 }, { 141538, 10, -4 }, { 109091, 10, -4 }, { 153846, 10, -4 }, { 152727, 10, -4 }, { 74286, 10, -4 }, { 142857, 10, -4 }, { 145, 10, -1 }, { 55385, 10, -4 }, { 46667, 10, -4 }, { 73333, 10, -4 }, { 135, 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wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, aromatic, aromatic, wedge-up, wedge-down, aromatic, aromatic, wedge-up, wedge-up, aromatic, aromatic, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-down, wedge-down, aromatic, aromatic, wedge-up, wedge-up, wedge-up, wedge-down, aromatic, aromatic, wedge-up, wedge-down, aromatic, aromatic, wedge-down }, aid1 { 84, 88, 89, 94, 96, 98, 103, 107, 108, 114, 116, 120, 126, 126, 132, 133, 136, 137, 138, 139, 145, 146, 147, 148, 152, 154, 156, 159, 162, 176, 178, 178, 180, 183, 185, 189, 190, 191, 192, 199, 200, 201, 204 }, aid2 { 85, 91, 90, 101, 97, 104, 109, 113, 115, 123, 125, 124, 136, 137, 141, 143, 145, 146, 134, 149, 151, 151, 142, 155, 160, 167, 165, 170, 171, 188, 190, 191, 187, 182, 197, 195, 200, 201, 205, 208, 206, 206, 213 } } } } } }, 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 { 716, 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 50 }, { 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 38 }, { 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 00000000000000014000001E04100800000D2CE5D806B3CE83C00200A802A5D27800820000A422 000988818E6CC88A763E82DDB394718066F61398D9C7BDDFA28E20000000000200004000000000 040000000000000000'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,4S,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,5 2R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43,49-bis(4-aminobutyl)-28 -(2-amino-2-oxo-ethyl)-91-[2-(2-aminophenyl)-2-oxo-ethyl]-31-(3-guanidinopropy l)-4,46,55,70,73-pentakis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-40,94-di isopropyl-67-methyl-22,64,76,88-tetrakis[(1S)-1-methylpropyl]-3,6,9,12,15,21,2 4,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacon taoxo-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50, 53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58. 437,79.016,20.082,86]octahectan-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,4S,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,5 2R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43,49-bis(4-aminobutyl)-28 -(2-amino-2-oxoethyl)-91-[2-(2-aminophenyl)-2-oxoethyl]-22,64,76,88-tetrakis[( 2S)-butan-2-yl]-31-(3-carbamimidamidopropyl)-4,46,55,70,73-pentakis(hydroxymet hyl)-34-[(4-hydroxyphenyl)methyl]-67-methyl-3,6,9,12,15,21,24,27,30,33,36,39,4 2,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaoxo-40,94-di(pro pan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47 ,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413 ,58.437,79.016,20.082,86]octahectan-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,4S,7S,13R,16S,22 S,28S,31S,34S,37R,40S,43S,46< I>S,49S,52R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94 S)-43,49-bis(4-aminobutyl)-28-(2-amino-2-oxoethyl)-91-[2-(2-aminophenyl)-2 -oxoethyl]-22,64,76,88-tetrakis[(2S)-butan-2-yl]-31-(3-carbamimidamidop ropyl)-4,46,55,70,73-pentakis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-67-m ethyl-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78, 81,87,90,93,96-triacontaoxo-40,94-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56, 59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahectan-7-yl]pro panoic 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,4S,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,5 2R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43,49-bis(4-aminobutyl)-28 -(2-amino-2-oxoethyl)-91-[2-(2-aminophenyl)-2-oxoethyl]-22,64,76,88-tetrakis[( 2S)-butan-2-yl]-31-(3-carbamimidamidopropyl)-4,46,55,70,73-pentakis(hydroxymet hyl)-34-[(4-hydroxyphenyl)methyl]-67-methyl-3,6,9,12,15,21,24,27,30,33,36,39,4 2,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaoxo-40,94-di(pro pan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47 ,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413 ,58.437,79.016,20.082,86]octahectan-7-yl]propanoic 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,4S,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,5 2R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-91-[2-(2-aminophenyl)-2-ox idanylidene-ethyl]-43,49-bis(4-azanylbutyl)-28-(2-azanyl-2-oxidanylidene-ethyl )-22,64,76,88-tetrakis[(2S)-butan-2-yl]-31-(3-carbamimidamidopropyl)-4,46,55,7 0,73-pentakis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-67-methyl-3,6,9,12,1 5,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-t riacontakis(oxidanylidene)-40,94-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2, 5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89 ,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahectan-7-y l]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,4S,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,5 2R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43,49-bis(4-aminobutyl)-28 -(2-amino-2-keto-ethyl)-91-[2-(2-aminophenyl)-2-keto-ethyl]-31-(3-guanidinopro pyl)-34-(4-hydroxybenzyl)-40,94-diisopropyl-3,6,9,12,15,21,24,27,30,33,36,39,4 2,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaketo-67-methyl-4 ,46,55,70,73-pentamethylol-22,64,76,88-tetrakis[(1S)-1-methylpropyl]-2a,3a,6a, 7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65, 68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.0 82,86]octahectan-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/C132H207N37O40S6/c1-14-64(9)101-126(204)142-49-96 (179)145-86-57-211-210-56-85-107(185)141-48-95(178)144-76(38-39-98(181)182)110 (188)153-82(53-172)117(195)158-89-60-214-212-58-87(157-118(196)83(54-173)155-1 19(86)197)120(198)148-73(29-20-22-40-133)109(187)152-81(52-171)115(193)147-74( 30-21-23-41-134)111(189)163-100(63(7)8)128(206)161-88(121(199)149-77(45-69-34- 36-70(175)37-35-69)112(190)146-75(31-24-42-139-132(137)138)108(186)150-79(47-9 4(136)177)106(184)140-50-97(180)162-103(66(11)16-3)130(208)168-43-25-32-91(168 )124(202)159-85)59-213-215-61-90(123(201)166-102(65(10)15-2)129(207)156-84(55- 174)116(194)154-80(51-170)114(192)143-68(13)105(183)165-101)160-125(203)92-33- 26-44-169(92)131(209)104(67(12)17-4)167-113(191)78(46-93(176)71-27-18-19-28-72 (71)135)151-127(205)99(62(5)6)164-122(89)200/h18-19,27-28,34-37,62-68,73-92,99 -104,170-175H,14-17,20-26,29-33,38-61,133-135H2,1-13H3,(H2,136,177)(H,140,184) (H,141,185)(H,142,204)(H,143,192)(H,144,178)(H,145,179)(H,146,190)(H,147,193)( H,148,198)(H,149,199)(H,150,186)(H,151,205)(H,152,187)(H,153,188)(H,154,194)(H ,155,197)(H,156,207)(H,157,196)(H,158,195)(H,159,202)(H,160,203)(H,161,206)(H, 162,180)(H,163,189)(H,164,200)(H,165,183)(H,166,201)(H,167,191)(H,181,182)(H4, 137,138,139)/t64-,65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-, 84-,85-,86-,87-,88-,89-,90-,91-,92-,99-,100-,101-,102-,103-,104-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LXXJDERKESNVHX-OYUHEIPXSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -79, 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 "3143.3658864" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C132H207N37O40S6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "3144.7" }, { 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)NCC(=O)NC2CSSCC3C(=O)NCC(=O)NC(C(=O)NC(C(=O)N C4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC( C(=O)NC(C(=O)N1)C)CO)CO)C(C)CC)NC(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)C )CC(=O)C6=CC=CC=C6N)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N7CCCC7 C(=O)N3)C(C)CC)CC(=O)N)CCCNC(=N)N)CC8=CC=C(C=C8)O)C(C)C)CCCCN)CO)CCCCN)NC(=O)C (NC2=O)CO)CO)CCC(=O)O" }, { 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)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]4CSSC[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)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[ C@H](C(=O)N1)C)CO)CO)[C@@H](C)CC)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@@H](NC (=O)[C@@H](NC4=O)C(C)C)CC(=O)C6=CC=CC=C6N)[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)N7CCC[C@H]7C(=O)N3)[C@@H](C)CC)CC(=O)N)CCC NC(=N)N)CC8=CC=C(C=C8)O)C(C)C)CCCCN)CO)CCCCN)NC(=O)[C@@H](NC2=O)CO)CO)CCC(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 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 "3142.3625316" } }, count { heavy-atom 215, atom-chiral 31, atom-chiral-def 31, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }