PC-Compounds ::= { { id { id cid 24770291 }, 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, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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 } }, 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, 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, 85, 85, 85, 86, 86, 86, 88, 88, 88, 89, 89, 89, 90, 90, 91, 91, 91, 93, 93, 93, 95, 95, 95, 96, 96, 96, 98, 98, 98, 99, 99, 99, 100, 100, 100, 101, 102, 102, 102, 103, 103, 103, 104, 104, 105, 105, 105, 106, 106, 106, 107, 107, 107, 108, 108, 110, 111, 111, 112, 112, 114, 114, 115, 116, 116, 117, 117, 117, 118, 118, 119, 119, 119, 120, 121, 122, 122, 123, 123, 123, 125, 125, 126, 126, 126, 127, 127, 127, 128, 128, 129, 129, 129, 130, 131, 131, 131, 132, 133, 133, 133, 134, 134, 135, 135, 137, 137, 137, 138, 138, 138, 139, 140, 140, 141, 141, 142, 142, 142, 143, 143, 143, 145, 145, 145, 146, 146, 146, 147, 147, 147, 148, 148, 149, 149, 149, 151, 151, 153, 153, 153, 155, 155, 155, 157, 157, 157, 158, 158, 158, 160, 161, 161, 162, 162, 162, 164, 164, 164, 165, 165, 166, 166, 167, 167, 169, 169, 169, 170, 170, 170, 171, 171, 171, 172, 173, 173, 173, 175, 176, 176, 177, 177, 178, 178, 179, 179, 179, 180, 180, 181, 181, 181, 182, 182, 184, 184, 184, 185, 185, 186, 186, 187, 187, 188, 188, 188, 190, 190, 190, 191, 191, 191, 193, 193, 193, 195, 195, 195, 197, 197, 197, 198, 198, 198, 199, 201, 201, 201, 202, 202, 203, 203, 203, 204, 204, 204, 205, 205, 205, 206, 206, 208, 208, 208, 209, 209, 209, 210, 210, 210, 211, 211 }, aid2 { 3, 108, 4, 111, 137, 143, 6, 148, 179, 87, 92, 94, 97, 101, 109, 110, 113, 115, 122, 297, 124, 130, 132, 136, 144, 150, 152, 154, 156, 159, 160, 165, 359, 163, 166, 364, 168, 174, 380, 172, 174, 175, 185, 389, 183, 192, 407, 189, 194, 196, 199, 200, 207, 211, 412, 212, 413, 212, 81, 83, 87, 85, 89, 94, 86, 101, 233, 92, 100, 237, 93, 110, 241, 97, 105, 248, 104, 115, 258, 109, 117, 261, 113, 123, 268, 120, 121, 270, 114, 130, 271, 116, 132, 273, 124, 131, 285, 136, 145, 299, 134, 152, 305, 140, 156, 315, 141, 160, 317, 149, 150, 320, 144, 157, 321, 154, 155, 327, 151, 172, 331, 161, 175, 335, 163, 171, 336, 159, 337, 338, 168, 181, 349, 180, 183, 365, 176, 199, 370, 182, 196, 371, 189, 190, 379, 191, 200, 384, 194, 203, 387, 202, 207, 398, 206, 410, 411, 82, 92, 213, 84, 214, 215, 84, 216, 217, 218, 219, 88, 97, 220, 87, 91, 221, 90, 222, 223, 90, 224, 225, 226, 227, 96, 98, 228, 94, 95, 229, 99, 102, 230, 103, 231, 232, 234, 235, 236, 107, 238, 239, 108, 109, 240, 104, 242, 243, 244, 245, 246, 247, 106, 249, 111, 113, 250, 112, 251, 252, 253, 254, 255, 256, 257, 114, 259, 260, 118, 120, 262, 263, 116, 119, 264, 122, 124, 265, 121, 125, 126, 127, 266, 267, 128, 129, 269, 133, 136, 272, 135, 274, 275, 276, 277, 278, 279, 280, 139, 281, 282, 283, 284, 134, 138, 144, 286, 140, 287, 288, 289, 142, 290, 139, 291, 141, 292, 293, 146, 147, 294, 295, 148, 296, 150, 298, 159, 300, 301, 151, 302, 303, 153, 154, 304, 306, 307, 308, 309, 310, 311, 312, 313, 152, 158, 314, 163, 316, 162, 318, 319, 156, 166, 322, 165, 168, 323, 167, 324, 325, 161, 164, 326, 174, 328, 329, 169, 170, 330, 173, 332, 333, 334, 177, 178, 339, 340, 341, 342, 343, 344, 183, 185, 345, 182, 346, 347, 348, 176, 184, 350, 186, 351, 187, 352, 180, 353, 354, 194, 355, 189, 193, 356, 357, 358, 188, 360, 361, 362, 363, 192, 366, 192, 367, 198, 368, 369, 195, 200, 372, 196, 197, 373, 374, 375, 376, 201, 377, 378, 204, 205, 381, 206, 382, 383, 202, 209, 210, 385, 208, 386, 207, 211, 388, 390, 391, 392, 393, 394, 395, 396, 397, 212, 399, 400, 401, 402, 403, 404, 405, 406, 408, 409 }, 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, 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, double, single, single, 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, 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, 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 } }, stereo { tetrahedral { center 81, above 48, top 82, bottom 92, below 213, parity clockwise, type tetrahedral }, tetrahedral { center 85, above 49, top 88, bottom 97, below 220, parity clockwise, type tetrahedral }, tetrahedral { center 86, above 50, top 91, bottom 87, below 221, parity counterclockwise, type tetrahedral }, tetrahedral { center 91, above 86, top 98, bottom 96, below 228, parity counterclockwise, type tetrahedral }, tetrahedral { center 93, above 52, top 95, bottom 94, below 229, parity counterclockwise, type tetrahedral }, tetrahedral { center 95, above 93, top 102, bottom 99, below 230, parity counterclockwise, type tetrahedral }, tetrahedral { center 100, above 51, top 108, bottom 109, below 240, parity clockwise, type tetrahedral }, tetrahedral { center 104, above 54, top 106, bottom 101, below 249, parity counterclockwise, type tetrahedral }, tetrahedral { center 105, above 53, top 111, bottom 113, below 250, parity clockwise, type tetrahedral }, tetrahedral { center 116, above 59, top 119, bottom 115, below 264, parity counterclockwise, type tetrahedral }, tetrahedral { center 117, above 55, top 122, bottom 124, below 265, parity clockwise, type tetrahedral }, tetrahedral { center 122, above 16, top 117, bottom 129, below 269, parity clockwise, type tetrahedral }, tetrahedral { center 123, above 56, top 133, bottom 136, below 272, parity clockwise, type tetrahedral }, tetrahedral { center 131, above 60, top 138, bottom 144, below 286, parity clockwise, type tetrahedral }, tetrahedral { center 134, above 62, top 142, bottom 130, below 290, parity counterclockwise, type tetrahedral }, tetrahedral { center 140, above 63, top 148, bottom 132, below 296, parity counterclockwise, type tetrahedral }, tetrahedral { center 141, above 64, top 137, bottom 150, below 298, parity clockwise, type tetrahedral }, tetrahedral { center 145, above 61, top 153, bottom 154, below 304, parity clockwise, type tetrahedral }, tetrahedral { center 149, above 65, top 158, bottom 152, below 314, parity counterclockwise, type tetrahedral }, tetrahedral { center 151, above 68, top 143, bottom 163, below 316, parity clockwise, type tetrahedral }, tetrahedral { center 155, above 67, top 166, bottom 156, below 322, parity counterclockwise, type tetrahedral }, tetrahedral { center 157, above 66, top 165, bottom 168, below 323, parity clockwise, type tetrahedral }, tetrahedral { center 161, above 69, top 164, bottom 160, below 326, parity counterclockwise, type tetrahedral }, tetrahedral { center 165, above 28, top 157, bottom 173, below 332, parity clockwise, type tetrahedral }, tetrahedral { center 171, above 70, top 185, bottom 183, below 345, parity counterclockwise, type tetrahedral }, tetrahedral { center 176, above 74, top 184, bottom 175, below 350, parity counterclockwise, type tetrahedral }, tetrahedral { center 180, above 73, top 179, bottom 194, below 355, parity clockwise, type tetrahedral }, tetrahedral { center 181, above 72, top 193, bottom 189, below 356, parity counterclockwise, type tetrahedral }, tetrahedral { center 190, above 76, top 195, bottom 200, below 372, parity clockwise, type tetrahedral }, tetrahedral { center 191, above 77, top 197, bottom 196, below 373, parity counterclockwise, type tetrahedral }, tetrahedral { center 202, above 79, top 208, bottom 199, below 386, parity counterclockwise, type tetrahedral }, tetrahedral { center 203, above 78, top 211, bottom 207, below 388, 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 { { 226385, 10, -4 }, { 260792, 10, -4 }, { 226344, 10, -4 }, { 26541, 10, -3 }, { 289439, 10, -4 }, { 305045, 10, -4 }, { 223456, 10, -4 }, { 219981, 10, -4 }, { 246689, 10, -4 }, { 25583, 10, -3 }, { 233369, 10, -4 }, { 1984, 10, -2 }, { 236219, 10, -4 }, { 266083, 10, -4 }, { 242023, 10, -4 }, { 136554, 10, -4 }, { 122792, 10, -4 }, { 2312, 10, -2 }, { 250667, 10, -4 }, { 267248, 10, -4 }, { 57764, 10, -4 }, { 217649, 10, -4 }, { 220936, 10, -4 }, { 264726, 10, -4 }, { 255267, 10, -4 }, { 229323, 10, -4 }, { 244823, 10, -4 }, { 26191, 10, -4 }, { 305315, 10, -4 }, { 271958, 10, -4 }, { 25954, 10, -4 }, { 289744, 10, -4 }, { 240617, 10, -4 }, { 285567, 10, -4 }, { 275159, 10, -4 }, { 329071, 10, -4 }, { 336622, 10, -4 }, { 185076, 10, -4 }, { 3592, 10, -3 }, { 328985, 10, -4 }, { 159936, 10, -4 }, { 295407, 10, -4 }, { 84981, 10, -4 }, { 313107, 10, -4 }, { 326797, 10, -4 }, { 315195, 10, -4 }, { 312766, 10, -4 }, { 230735, 10, -4 }, { 246567, 10, -4 }, { 235063, 10, -4 }, { 227725, 10, -4 }, { 241263, 10, -4 }, { 256375, 10, -4 }, { 240198, 10, -4 }, { 176515, 10, -4 }, { 257511, 10, -4 }, { 234005, 10, -4 }, { 236037, 10, -4 }, { 245538, 10, -4 }, { 10365, 10, -3 }, { 256813, 10, -4 }, { 231504, 10, -4 }, { 250452, 10, -4 }, { 235169, 10, -4 }, { 228198, 10, -4 }, { 51655, 10, -4 }, { 254364, 10, -4 }, { 259619, 10, -4 }, { 258718, 10, -4 }, { 311238, 10, -4 }, { 219464, 10, -4 }, { 34522, 10, -4 }, { 327872, 10, -4 }, { 280069, 10, -4 }, { 186904, 10, -4 }, { 5686, 10, -3 }, { 112659, 10, -4 }, { 315263, 10, -4 }, { 298986, 10, -4 }, { 316664, 10, -4 }, { 229564, 10, -4 }, { 218533, 10, -4 }, { 229015, 10, -4 }, { 218039, 10, -4 }, { 254657, 10, -4 }, { 233503, 10, -4 }, { 232054, 10, -4 }, { 262747, 10, -4 }, { 249657, 10, -4 }, { 259657, 10, -4 }, { 226105, 10, -4 }, { 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aromatic, wedge-down, wedge-down, wedge-down, wedge-down }, aid1 { 57, 57, 81, 85, 86, 91, 93, 95, 100, 104, 105, 112, 112, 116, 117, 118, 118, 121, 122, 123, 125, 128, 131, 134, 135, 140, 141, 145, 149, 151, 155, 157, 161, 165, 167, 167, 171, 176, 177, 178, 180, 181, 186, 187, 190, 191, 202, 203 }, aid2 { 120, 121, 213, 220, 221, 98, 229, 102, 240, 106, 250, 118, 120, 119, 265, 121, 125, 128, 16, 133, 135, 139, 138, 142, 139, 296, 298, 153, 158, 316, 166, 323, 164, 28, 177, 178, 185, 184, 186, 187, 355, 193, 192, 192, 195, 197, 208, 211 } } } } } }, 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 { 715, 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 48 }, { 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 39 }, { 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 30 }, { 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 '00000371F07FFE00700000000000000000000000000162C580003060 0000000000005801F400001E04100800000D3CE5DE06BECEF3C99200A80335F75C008280203122 2008D9A1BE6C980A76FEC2D1B394700866F611D8D807BFDFE28EA0000000000200004000000000 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,7R,13S,16S,19S,22S,25S,28S,31R,34S,40S,43S,46S,4 9R,52S,55S,58S,61R,64S,70S,76S,79S,82R,85S,88S,91S,94S)-88-(4-aminobutyl)-76-( 2-amino-2-oxo-ethyl)-91-(carboxymethyl)-22,28-bis[(1R)-1-hydroxyethyl]-4,52,94 -tris(hydroxymethyl)-79-[(4-hydroxyphenyl)methyl]-43-(1H-indol-3-ylmethyl)-16- isobutyl-13,25,46,85-tetraisopropyl-19,58-dimethyl-40,70-bis[(1S)-1-methylprop yl]-3,6,9,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,60,63,69,72,75,78,81,84 ,87,90,93,96-triacontaoxo-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,17,20,23,26,2 9,32,38,41,44,47,50,53,56,59,62,68,71,74,77,80,83,86,89,92,95-triacontazahexac yclo[47.47.4.47,61.431,82.034,38.064,68]octahectan-55-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,7R,13S,16S,19S,22S,25S,28S,31R,34S,40S,43S,46S,4 9R,52S,55S,58S,61R,64S,70S,76S,79S,82R,85S,88S,91S,94S)-88-(4-aminobutyl)-76-( 2-amino-2-oxoethyl)-40,70-bis[(2S)-butan-2-yl]-91-(carboxymethyl)-22,28-bis[(1 R)-1-hydroxyethyl]-4,52,94-tris(hydroxymethyl)-79-[(4-hydroxyphenyl)methyl]-43 -(1H-indol-3-ylmethyl)-19,58-dimethyl-16-(2-methylpropyl)-3,6,9,12,15,18,21,24 ,27,30,33,39,42,45,48,51,54,57,60,63,69,72,75,78,81,84,87,90,93,96-triacontaox o-13,25,46,85-tetra(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,17,20, 23,26,29,32,38,41,44,47,50,53,56,59,62,68,71,74,77,80,83,86,89,92,95-triaconta zahexacyclo[47.47.4.47,61.431,82.034,38.064,68]octahectan-55-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,7R,13S,16S,19 S,22S,25S,28S,31R,34S,40S,43< I>S,46S,49R,52S,55S,58S,61R,64S,70S,76S,79S,82R,85S,88S,91 S,94S)-88-(4-aminobutyl)-76-(2-amino-2-oxoethyl)-40,70-bis[(2S)-butan-2-yl]-91-(carboxymethyl)-22,28-bis[(1R)-1-hydroxyethyl]-4,52, 94-tris(hydroxymethyl)-79-[(4-hydroxyphenyl)methyl]-43-(1H-indol-3-ylme thyl)-19,58-dimethyl-16-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,39,42,4 5,48,51,54,57,60,63,69,72,75,78,81,84,87,90,93,96-triacontaoxo-13,25,46,85-tet ra(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,1 1,14,17,20,23,26,29,32,38,41,44,47,50,53,56,59,62,68,71,74,77,80,83,86,89,92,9 5-triacontazahexacyclo[47.47.4.47,61.431,82.034,38< /SUP>.064,68]octahectan-55-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,4S,7R,13S,16S,19S,22S,25S,28S,31R,34S,40S,43S,46S,4 9R,52S,55S,58S,61R,64S,70S,76S,79S,82R,85S,88S,91S,94S)-88-(4-aminobutyl)-76-( 2-amino-2-oxoethyl)-40,70-bis[(2S)-butan-2-yl]-91-(carboxymethyl)-22,28-bis[(1 R)-1-hydroxyethyl]-4,52,94-tris(hydroxymethyl)-79-[(4-hydroxyphenyl)methyl]-43 -(1H-indol-3-ylmethyl)-19,58-dimethyl-16-(2-methylpropyl)-3,6,9,12,15,18,21,24 ,27,30,33,39,42,45,48,51,54,57,60,63,69,72,75,78,81,84,87,90,93,96-triacontaox o-13,25,46,85-tetra(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,17,20, 23,26,29,32,38,41,44,47,50,53,56,59,62,68,71,74,77,80,83,86,89,92,95-triaconta zahexacyclo[47.47.4.47,61.431,82.034,38.064,68]octahectan-55-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,7R,13S,16S,19S,22S,25S,28S,31R,34S,40S,43S,46S,4 9R,52S,55S,58S,61R,64S,70S,76S,79S,82R,85S,88S,91S,94S)-88-(4-azanylbutyl)-76- (2-azanyl-2-oxidanylidene-ethyl)-40,70-bis[(2S)-butan-2-yl]-4,52,94-tris(hydro xymethyl)-91-(2-hydroxy-2-oxoethyl)-79-[(4-hydroxyphenyl)methyl]-43-(1H-indol- 3-ylmethyl)-19,58-dimethyl-16-(2-methylpropyl)-22,28-bis[(1R)-1-oxidanylethyl] -3,6,9,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,60,63,69,72,75,78,81,84,87 ,90,93,96-triacontakis(oxidanylidene)-13,25,46,85-tetra(propan-2-yl)-2a,3a,6a, 7a,98,99-hexathia-2,5,8,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,59,62,68, 71,74,77,80,83,86,89,92,95-triacontazahexacyclo[47.47.4.47,61.431,82.034,38.06 4,68]octahectan-55-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,4S,7R,13S,16S,19S,22S,25S,28S,31R,34S,40S,43S,46S,4 9R,52S,55S,58S,61R,64S,70S,76S,79S,82R,85S,88S,91S,94S)-88-(4-aminobutyl)-76-( 2-amino-2-keto-ethyl)-91-(carboxymethyl)-79-(4-hydroxybenzyl)-22,28-bis[(1R)-1 -hydroxyethyl]-43-(1H-indol-3-ylmethyl)-16-isobutyl-13,25,46,85-tetraisopropyl -3,6,9,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,60,63,69,72,75,78,81,84,87 ,90,93,96-triacontaketo-19,58-dimethyl-4,52,94-trimethylol-40,70-bis[(1S)-1-me thylpropyl]-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,17,20,23,26,29,32,38,41,44, 47,50,53,56,59,62,68,71,74,77,80,83,86,89,92,95-triacontazahexacyclo[47.47.4.4 7,61.431,82.034,38.064,68]octahectan-55-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/C132H201N33O41S6/c1-19-63(13)101-131(205)164-39-2 5-30-90(164)123(197)153-85-53-208-207-52-84-118(192)149-83(51-168)116(190)151- 86-54-209-211-56-88(152-115(189)82(50-167)148-108(182)75(36-37-95(175)176)141- 105(179)65(15)138-117(85)191)121(195)159-98(60(7)8)126(200)147-78(43-70-46-135 -73-28-22-21-27-72(70)73)113(187)161-102(64(14)20-2)132(206)165-40-26-31-91(16 5)124(198)154-89(122(196)162-104(68(18)170)130(204)160-100(62(11)12)128(202)16 3-103(67(17)169)129(203)139-66(16)106(180)143-76(41-58(3)4)112(186)157-97(59(5 )6)125(199)137-47-93(173)140-84)57-212-210-55-87(119(193)144-77(42-69-32-34-71 (171)35-33-69)110(184)145-79(44-92(134)172)107(181)136-48-94(174)156-101)155-1 27(201)99(61(9)10)158-109(183)74(29-23-24-38-133)142-111(185)80(45-96(177)178) 146-114(188)81(49-166)150-120(86)194/h21-22,27-28,32-35,46,58-68,74-91,97-104, 135,166-171H,19-20,23-26,29-31,36-45,47-57,133H2,1-18H3,(H2,134,172)(H,136,181 )(H,137,199)(H,138,191)(H,139,203)(H,140,173)(H,141,179)(H,142,185)(H,143,180) (H,144,193)(H,145,184)(H,146,188)(H,147,200)(H,148,182)(H,149,192)(H,150,194)( H,151,190)(H,152,189)(H,153,197)(H,154,198)(H,155,201)(H,156,174)(H,157,186)(H ,158,183)(H,159,195)(H,160,204)(H,161,187)(H,162,196)(H,163,202)(H,175,176)(H, 177,178)/t63-,64-,65-,66-,67+,68+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-, 85-,86-,87-,88-,89-,90-,91-,97-,98-,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 "VOEHYNCOJOURDE-BTBSYRIQSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -49, 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 "3097.3015548" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C132H201N33O41S6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "3098.6" }, { 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)N2CCCC2C(=O)NC3CSSCC4C(=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)O)CCCC 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)C(C)C)C C(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 "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H]3CSSC[C@H]4C(=O )N[C@H](C(=O)N[C@H]5CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)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)CC 7=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)O)CCCCN)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)C(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)CCC (=O)O)CO)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 { 129, 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 "3096.2982000" } }, count { heavy-atom 212, 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 } } }