PC-Compounds ::= { { id { id cid 24770227 }, 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 }, 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, 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, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 8, 9, 9, 10, 11, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 29, 30, 31, 32, 32, 33, 34, 35, 36, 37, 38, 39, 39, 40, 41, 42, 43, 43, 44, 45, 46, 46, 47, 48, 49, 49, 50, 51, 52, 53, 53, 54, 55, 55, 55, 56, 56, 56, 57, 57, 57, 58, 58, 58, 59, 59, 59, 60, 60, 60, 61, 61, 61, 62, 62, 62, 63, 63, 63, 64, 64, 64, 65, 65, 65, 66, 66, 66, 67, 67, 67, 68, 68, 68, 69, 69, 69, 70, 70, 70, 71, 71, 71, 72, 72, 72, 73, 73, 73, 74, 74, 74, 75, 75, 75, 76, 76, 76, 77, 77, 77, 78, 78, 78, 79, 79, 79, 80, 80, 80, 81, 81, 81, 82, 82, 82, 83, 83, 83, 84, 84, 84, 85, 85, 85, 86, 86, 86, 87, 87, 87, 88, 88, 88, 89, 89, 89, 90, 90, 90, 91, 91, 91, 92, 92, 92, 93, 93, 94, 95, 95, 97, 97, 98, 98, 98, 99, 99, 99, 100, 101, 101, 102, 102, 102, 104, 104, 105, 106, 106, 106, 107, 107, 108, 108, 109, 109, 110, 110, 112, 112, 113, 113, 114, 114, 116, 117, 117, 118, 118, 118, 119, 119, 120, 120, 122, 122, 122, 123, 123, 123, 124, 124, 124, 125, 126, 126, 127, 127, 127, 128, 128, 129, 129, 130, 130, 134, 134, 134, 134, 135, 135, 136, 137, 137, 137, 138, 138, 140, 140, 140, 141, 142, 142, 142, 143, 143, 143, 144, 144, 145, 145, 145, 146, 146, 146, 148, 148, 148, 149, 149, 149, 151, 151, 151, 152, 152, 152, 153, 153, 153, 154, 154, 154, 155, 155, 155, 156, 156, 156, 158, 158, 158, 159, 159, 159, 161, 161, 161, 162, 162, 162, 164, 164, 165, 165, 165, 166, 166, 167, 167, 168, 168, 168, 171, 171, 172, 172, 175, 175, 175, 176, 176, 176, 177, 178, 178, 178, 179, 179, 180, 180, 181, 181, 183, 183, 183, 185, 185, 185, 186, 186, 187, 187, 188, 189, 189, 190, 190, 191, 191, 192, 192, 193, 193, 193, 194, 194, 195, 195, 196, 196, 197, 197, 197, 198, 199, 199, 200, 200, 201, 201, 201, 202, 202, 203, 203, 205, 205, 206, 206, 207, 207, 207, 208, 208, 208, 211, 213, 213, 213, 214, 214, 215, 215, 216, 217, 217, 217, 220, 220, 221, 222, 222, 224, 224, 225, 225, 225, 226, 226, 226, 227, 227, 228, 228, 230, 230, 230, 231, 231, 232, 232 }, aid2 { 3, 110, 4, 112, 123, 124, 6, 130, 166, 94, 96, 97, 252, 100, 103, 105, 111, 115, 275, 116, 119, 285, 120, 288, 121, 125, 131, 132, 133, 136, 139, 141, 147, 150, 157, 164, 372, 160, 163, 170, 377, 169, 170, 173, 174, 177, 182, 192, 403, 184, 188, 204, 209, 408, 210, 212, 218, 421, 218, 219, 222, 424, 221, 223, 229, 233, 427, 234, 90, 93, 94, 95, 100, 244, 96, 99, 245, 101, 105, 255, 103, 106, 256, 107, 116, 265, 111, 118, 268, 117, 125, 274, 121, 127, 281, 126, 136, 293, 128, 141, 294, 129, 139, 295, 133, 145, 302, 131, 152, 305, 132, 155, 307, 138, 150, 315, 135, 157, 314, 143, 147, 318, 137, 160, 319, 144, 177, 341, 159, 173, 348, 156, 188, 349, 169, 175, 351, 165, 182, 355, 163, 193, 356, 174, 185, 360, 178, 184, 368, 191, 212, 392, 204, 207, 397, 196, 221, 402, 210, 217, 404, 223, 225, 412, 219, 413, 414, 224, 229, 418, 234, 428, 429, 91, 96, 235, 92, 236, 237, 93, 238, 239, 240, 241, 95, 97, 242, 98, 243, 246, 247, 248, 103, 249, 250, 101, 102, 251, 104, 253, 254, 108, 109, 107, 110, 111, 257, 112, 258, 113, 259, 114, 260, 261, 262, 263, 264, 115, 266, 115, 267, 117, 119, 269, 120, 121, 270, 122, 271, 272, 273, 276, 277, 278, 126, 279, 280, 128, 282, 283, 129, 131, 284, 130, 132, 286, 133, 287, 289, 290, 291, 292, 135, 142, 148, 296, 147, 297, 138, 139, 140, 298, 149, 299, 146, 300, 301, 144, 158, 303, 304, 150, 151, 306, 153, 308, 154, 163, 309, 161, 162, 310, 311, 312, 313, 170, 316, 317, 167, 320, 321, 169, 322, 323, 172, 325, 326, 171, 327, 328, 174, 329, 330, 157, 164, 324, 331, 332, 333, 160, 168, 334, 335, 336, 337, 338, 339, 340, 176, 342, 166, 173, 343, 344, 345, 179, 180, 181, 346, 347, 186, 187, 189, 190, 183, 184, 350, 352, 353, 354, 191, 182, 192, 357, 194, 358, 195, 359, 199, 200, 197, 361, 362, 201, 204, 363, 202, 364, 203, 365, 196, 205, 366, 206, 367, 369, 370, 208, 371, 210, 373, 374, 198, 375, 198, 376, 378, 379, 218, 380, 381, 382, 214, 383, 215, 384, 219, 385, 386, 209, 387, 209, 388, 211, 389, 211, 390, 212, 213, 391, 393, 394, 395, 396, 220, 400, 401, 216, 398, 216, 399, 405, 222, 223, 406, 227, 228, 224, 226, 407, 409, 410, 229, 230, 411, 415, 416, 417, 231, 419, 232, 420, 234, 422, 423, 233, 425, 233, 426 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, double, double, double, double, single, single, double, single, single, single, single, double, double, double, double, double, double, double, double, double, double, double, single, single, double, double, single, single, double, double, double, double, double, double, single, single, double, double, double, single, single, double, double, single, single, double, double, single, single, double, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 90, above 55, top 91, bottom 96, below 235, parity clockwise, type tetrahedral }, tetrahedral { center 95, above 56, top 97, bottom 94, below 242, parity counterclockwise, type tetrahedral }, tetrahedral { center 97, above 9, top 95, bottom 98, below 243, parity clockwise, type tetrahedral }, tetrahedral { center 101, above 58, top 102, bottom 100, below 251, parity counterclockwise, type tetrahedral }, tetrahedral { center 106, above 59, top 110, bottom 111, below 257, parity clockwise, type tetrahedral }, tetrahedral { center 107, above 60, top 112, bottom 105, below 258, parity counterclockwise, type tetrahedral }, tetrahedral { center 117, above 62, top 119, bottom 116, below 269, parity counterclockwise, type tetrahedral }, tetrahedral { center 118, above 61, top 120, bottom 121, below 270, parity clockwise, type tetrahedral }, tetrahedral { center 119, above 16, top 117, bottom 122, below 271, parity clockwise, type tetrahedral }, tetrahedral { center 126, above 64, top 123, bottom 131, below 284, parity clockwise, type tetrahedral }, tetrahedral { center 127, above 63, top 130, bottom 132, below 286, parity clockwise, type tetrahedral }, tetrahedral { center 128, above 65, top 124, bottom 133, below 287, parity clockwise, type tetrahedral }, tetrahedral { center 134, above 135, top 148, bottom 142, below 296, parity counterclockwise, type tetrahedral }, tetrahedral { center 135, above 71, top 134, bottom 147, below 297, parity clockwise, type tetrahedral }, tetrahedral { center 137, above 73, top 140, bottom 139, below 298, parity counterclockwise, type tetrahedral }, tetrahedral { center 138, above 70, top 149, bottom 136, below 299, parity counterclockwise, type tetrahedral }, tetrahedral { center 143, above 72, top 151, bottom 150, below 306, parity counterclockwise, type tetrahedral }, tetrahedral { center 144, above 74, top 153, bottom 141, below 308, parity counterclockwise, type tetrahedral }, tetrahedral { center 145, above 67, top 154, bottom 163, below 309, parity clockwise, type tetrahedral }, tetrahedral { center 156, above 76, top 164, bottom 157, below 324, parity counterclockwise, type tetrahedral }, tetrahedral { center 159, above 75, top 168, bottom 160, below 334, parity counterclockwise, type tetrahedral }, tetrahedral { center 164, above 29, top 156, bottom 176, below 342, parity clockwise, type tetrahedral }, tetrahedral { center 165, above 78, top 166, bottom 173, below 343, parity clockwise, type tetrahedral }, tetrahedral { center 175, above 77, top 183, bottom 184, below 350, parity clockwise, type tetrahedral }, tetrahedral { center 178, above 81, top 192, bottom 182, below 357, parity counterclockwise, type tetrahedral }, tetrahedral { center 185, above 80, top 201, bottom 204, below 363, parity clockwise, type tetrahedral }, tetrahedral { center 192, above 39, top 178, bottom 208, below 371, parity clockwise, type tetrahedral }, tetrahedral { center 207, above 83, top 213, bottom 212, below 391, parity counterclockwise, type tetrahedral }, tetrahedral { center 217, above 85, top 222, bottom 223, below 406, parity clockwise, type tetrahedral }, tetrahedral { center 222, above 49, top 217, bottom 226, below 407, parity clockwise, type tetrahedral }, tetrahedral { center 225, above 86, top 230, bottom 229, below 411, 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 }, conformers { { x { { 127634, 10, -4 }, { 99216, 10, -4 }, { 133236, 10, -4 }, { 101067, 10, -4 }, { 146671, 10, -4 }, { 148314, 10, -4 }, { 89808, 10, -4 }, { 108192, 10, -4 }, { 86893, 10, -4 }, { 85379, 10, -4 }, { 120613, 10, -4 }, { 85884, 10, -4 }, { 132275, 10, -4 }, { 65923, 10, -4 }, { 73556, 10, -4 }, { 49682, 10, -4 }, { 146672, 10, -4 }, { 141295, 10, -4 }, { 77506, 10, -4 }, { 161085, 10, -4 }, { 146213, 10, -4 }, { 86544, 10, -4 }, { 183231, 10, -4 }, { 8207, 10, -3 }, { 108304, 10, -4 }, { 237689, 10, -4 }, { 221402, 10, -4 }, { 227711, 10, -4 }, { 217698, 10, -4 }, { 95416, 10, -4 }, { 52729, 10, -4 }, { 213697, 10, -4 }, { 186019, 10, -4 }, { 211825, 10, -4 }, { 125152, 10, -4 }, { 146236, 10, -4 }, { 120727, 10, -4 }, { 145116, 10, -4 }, { 154114, 10, -4 }, { 178314, 10, -4 }, { 194152, 10, -4 }, { 14136, 10, -3 }, { 24966, 10, -4 }, { 42416, 10, -4 }, { 132373, 10, -4 }, { 203084, 10, -4 }, { 205256, 10, -4 }, { 130443, 10, -4 }, { 42241, 10, -4 }, { 146041, 10, -4 }, { 5838, 10, -3 }, { 96325, 10, -4 }, { 110522, 10, -4 }, { 6786, 10, -3 }, { 99918, 10, -4 }, { 9589, 10, -3 }, { 113463, 10, -4 }, { 95097, 10, -4 }, { 12185, 10, -3 }, { 88732, 10, -4 }, { 129278, 10, -4 }, { 63413, 10, -4 }, { 134547, 10, -4 }, { 164514, 10, -4 }, { 108081, 10, -4 }, { 65881, 10, -4 }, { 79958, 10, -4 }, { 166278, 10, -4 }, { 136806, 10, -4 }, { 203483, 10, -4 }, 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wedge-down, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, wedge-down, aromatic, aromatic, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic }, aid1 { 90, 95, 97, 101, 104, 104, 106, 107, 108, 109, 113, 114, 117, 118, 119, 126, 127, 128, 134, 135, 137, 138, 143, 144, 145, 156, 159, 164, 165, 167, 167, 171, 171, 172, 172, 175, 178, 179, 180, 181, 181, 185, 186, 187, 189, 190, 192, 194, 195, 199, 200, 202, 203, 205, 206, 207, 214, 215, 217, 220, 220, 222, 225, 227, 228, 231, 232 }, aid2 { 235, 242, 9, 102, 108, 109, 257, 258, 113, 114, 115, 115, 269, 120, 16, 284, 286, 287, 148, 297, 140, 149, 151, 153, 154, 324, 168, 29, 343, 179, 180, 186, 187, 189, 190, 183, 357, 194, 195, 199, 200, 201, 202, 203, 205, 206, 39, 198, 198, 214, 215, 209, 209, 211, 211, 213, 216, 216, 406, 227, 228, 49, 230, 231, 232, 233, 233 } } } } } }, 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 { 795, 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 54 }, { 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 45 }, { 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 31 }, { 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 '00000371F07FFE007000000000000000000000000001600000003060 C1830000000000015400001E04100800000D3CE5D806B20E83C00200880221D218000200002020 000888818E08880A763E82D13394700026F611989807BFDFA28E20000000000000004000000000 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,4S,7R,13S,16S,22S,25R,28S,34S,37S,46S,49S,52S,55S,5 8R,64S,67S,70R,73S,76S,82S,85R,88S,91S,97S)-13,37-bis(2-amino-2-oxo-ethyl)-22, 52,73-tribenzyl-55-(carboxymethyl)-34,46,67,82,91-pentakis[(1R)-1-hydroxyethyl ]-4-(hydroxymethyl)-16,28,88-tris[(4-hydroxyphenyl)methyl]-76-isobutyl-49-[(1S )-1-methylpropyl]-1a,2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59, 62,65,68,71,74,77,80,83,86,89,92,98-tritriacontaoxo-4a,5a,8a,9a,12a,13a-hexath ia-2a,3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75, 78,81,84,87,90,93,99-tritriacontazapentacyclo[56.44.4.47,70.425,85.093,97]tetr adecahectan-64-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,22S,25R,28S,34S,37S,46S,49S,52S,55S,5 8R,64S,67S,70R,73S,76S,82S,85R,88S,91S,97S)-13,37-bis(2-amino-2-oxoethyl)-49-[ (2S)-butan-2-yl]-55-(carboxymethyl)-34,46,67,82,91-pentakis[(1R)-1-hydroxyethy l]-4-(hydroxymethyl)-16,28,88-tris[(4-hydroxyphenyl)methyl]-76-(2-methylpropyl )-1a,2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,7 7,80,83,86,89,92,98-tritriacontaoxo-22,52,73-tris(phenylmethyl)-4a,5a,8a,9a,12 a,13a-hexathia-2a,3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63, 66,69,72,75,78,81,84,87,90,93,99-tritriacontazapentacyclo[56.44.4.47,70.425,85 .093,97]tetradecahectan-64-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,22 S,25R,28S,34S,37S,46S,49S,52< I>S,55S,58R,64S,67S,70R,73S,76S,82S,85R,88S,91S,97S)-13,37-bis(2-ami no-2-oxoethyl)-22,52,73-tribenzyl-49-[(2S)-butan-2-yl]-55-(carboxymethy l)-34,46,67,82,91-pentakis[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-16,28 ,88-tris[(4-hydroxyphenyl)methyl]-76-(2-methylpropyl)-1a,2,5,8,11,14,17 ,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,98 -tritriacontaoxo-4a,5a,8a,9a,12a,13a -hexathia-2a,3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,6 3,66,69,72,75,78,81,84,87,90,93,99-tritriacontazapentacyclo[56.44.4.47,70 .425,85.093,97]tetradecahectan-64-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,22S,25R,28S,34S,37S,46S,49S,52S,55S,5 8R,64S,67S,70R,73S,76S,82S,85R,88S,91S,97S)-13,37-bis(2-amino-2-oxoethyl)-22,5 2,73-tribenzyl-49-[(2S)-butan-2-yl]-55-(carboxymethyl)-34,46,67,82,91-pentakis [(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-16,28,88-tris[(4-hydroxyphenyl)methyl] -76-(2-methylpropyl)-1a,2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56, 59,62,65,68,71,74,77,80,83,86,89,92,98-tritriacontaoxo-4a,5a,8a,9a,12a,13a-hex athia-2a,3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72, 75,78,81,84,87,90,93,99-tritriacontazapentacyclo[56.44.4.47,70.425,85.093,97]t etradecahectan-64-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,22S,25R,28S,34S,37S,46S,49S,52S,55S,5 8R,64S,67S,70R,73S,76S,82S,85R,88S,91S,97S)-13,37-bis(2-azanyl-2-oxidanylidene -ethyl)-49-[(2S)-butan-2-yl]-4-(hydroxymethyl)-55-(2-hydroxy-2-oxoethyl)-16,28 ,88-tris[(4-hydroxyphenyl)methyl]-76-(2-methylpropyl)-34,46,67,82,91-pentakis[ (1R)-1-oxidanylethyl]-1a,2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56 ,59,62,65,68,71,74,77,80,83,86,89,92,98-tritriacontakis(oxidanylidene)-22,52,7 3-tris(phenylmethyl)-4a,5a,8a,9a,12a,13a-hexathia-2a,3,6,9,12,15,18,21,24,27,3 0,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,99-tritriacon tazapentacyclo[56.44.4.47,70.425,85.093,97]tetradecahectan-64-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,22S,25R,28S,34S,37S,46S,49S,52S,55S,5 8R,64S,67S,70R,73S,76S,82S,85R,88S,91S,97S)-13,37-bis(2-amino-2-keto-ethyl)-22 ,52,73-tribenzyl-55-(carboxymethyl)-16,28,88-tris(4-hydroxybenzyl)-34,46,67,82 ,91-pentakis[(1R)-1-hydroxyethyl]-76-isobutyl-1a,2,5,8,11,14,17,20,23,26,29,32 ,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,98-tritriacontake to-4-methylol-49-[(1S)-1-methylpropyl]-4a,5a,8a,9a,12a,13a-hexathia-2a,3,6,9,1 2,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,9 0,93,99-tritriacontazapentacyclo[56.44.4.47,70.425,85.093,97]tetradecahectan-6 4-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/C145H195N35O48S6/c1-10-69(4)115-140(223)166-90(46 -77-25-18-13-19-26-77)130(213)165-94(52-114(202)203)132(215)169-96-62-229-231- 64-98-135(218)168-95(61-181)134(217)170-97-63-230-233-67-101(173-143(226)119(7 3(8)185)178-127(210)84(40-41-113(200)201)156-106(193)55-153-125(96)208)137(220 )163-89(45-76-23-16-12-17-24-76)129(212)160-85(43-68(2)3)121(204)151-59-111(19 8)176-117(71(6)183)142(225)172-100(138(221)164-91(49-80-32-38-83(189)39-33-80) 133(216)179-120(74(9)186)145(228)180-42-20-27-102(180)139(222)155-58-109(196)1 59-98)66-234-232-65-99(171-128(211)88(44-75-21-14-11-15-22-75)157-107(194)56-1 50-122(205)86(47-78-28-34-81(187)35-29-78)161-131(214)93(51-104(147)191)158-10 8(195)57-154-126(97)209)136(219)162-87(48-79-30-36-82(188)37-31-79)123(206)152 -60-112(199)175-116(70(5)182)141(224)167-92(50-103(146)190)124(207)149-53-105( 192)148-54-110(197)174-118(72(7)184)144(227)177-115/h11-19,21-26,28-39,68-74,8 4-102,115-120,181-189H,10,20,27,40-67H2,1-9H3,(H2,146,190)(H2,147,191)(H,148,1 92)(H,149,207)(H,150,205)(H,151,204)(H,152,206)(H,153,208)(H,154,209)(H,155,22 2)(H,156,193)(H,157,194)(H,158,195)(H,159,196)(H,160,212)(H,161,214)(H,162,219 )(H,163,220)(H,164,221)(H,165,213)(H,166,223)(H,167,224)(H,168,218)(H,169,215) (H,170,217)(H,171,211)(H,172,225)(H,173,226)(H,174,197)(H,175,199)(H,176,198)( H,177,227)(H,178,210)(H,179,216)(H,200,201)(H,202,203)/t69-,70+,71+,72+,73+,74 +,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,10 2-,115-,116-,117-,118-,119-,120-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VHTJWGJOMAUUJU-VFSQODMXSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -62, 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 "3387.2251550" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C145H195N35O48S6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "3388.7" }, { 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)NC(C(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC4CSSC C(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC( C(=O)NCC(=O)NCC(=O)NC(C(=O)N1)C(C)O)CC(=O)N)C(C)O)CC5=CC=C(C=C5)O)NC(=O)C(NC(= O)CNC(=O)C(NC(=O)C(NC(=O)CNC4=O)CC(=O)N)CC6=CC=C(C=C6)O)CC7=CC=CC=C7)C(=O)NC(C (=O)NC(C(=O)N8CCCC8C(=O)NCC(=O)N3)C(C)O)CC9=CC=C(C=C9)O)C(C)O)CC(C)C)CC1=CC=CC =C1)NC(=O)C(NC(=O)C(NC(=O)CNC2=O)CCC(=O)O)C(C)O)CO)CC(=O)O)CC1=CC=CC=C1" }, { 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]2CSSC[C @H]3C(=O)N[C@H](C(=O)N[C@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C @H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NC C(=O)NCC(=O)N[C@H](C(=O)N1)[C@@H](C)O)CC(=O)N)[C@@H](C)O)CC5=CC=C(C=C5)O)NC(=O )[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC4=O)CC(=O)N)CC6=CC=C(C=C6)O) CC7=CC=CC=C7)C(=O)N[C@H](C(=O)N[C@H](C(=O)N8CCC[C@H]8C(=O)NCC(=O)N3)[C@@H](C)O )CC9=CC=C(C=C9)O)[C@@H](C)O)CC(C)C)CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@@H](NC(= O)CNC2=O)CCC(=O)O)[C@@H](C)O)CO)CC(=O)O)CC1=CC=CC=C1" }, { 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 { 145, 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 "3386.2218001" } }, count { heavy-atom 234, 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 } } }