PC-Compounds ::= { { id { id cid 56842123 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, 312, 313, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 345, 346, 347, 348, 349, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376, 377, 378, 379, 380, 381, 382, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 394, 395, 396, 397, 398, 399, 400, 401, 402, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 414, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434, 435, 436, 437, 438, 439, 440, 441, 442, 443, 444, 445, 446, 447, 448, 449, 450, 451, 452, 453, 454, 455, 456, 457, 458, 459, 460, 461, 462, 463, 464, 465, 466, 467, 468, 469, 470, 471, 472, 473, 474, 475, 476, 477, 478, 479, 480, 481, 482, 483, 484, 485, 486, 487, 488, 489, 490, 491, 492, 493, 494, 495, 496, 497, 498, 499, 500, 501, 502, 503, 504, 505, 506, 507, 508, 509, 510, 511, 512, 513, 514, 515, 516, 517, 518, 519, 520, 521, 522, 523, 524, 525, 526, 527, 528, 529, 530, 531, 532, 533, 534, 535, 536, 537, 538, 539, 540, 541, 542, 543, 544, 545, 546, 547, 548, 549, 550, 551, 552, 553, 554, 555, 556, 557, 558, 559, 560, 561, 562, 563, 564, 565, 566, 567, 568, 569, 570, 571, 572, 573, 574, 575, 576, 577, 578, 579, 580, 581, 582, 583, 584, 585, 586, 587, 588, 589, 590, 591, 592, 593, 594, 595, 596, 597, 598, 599, 600, 601, 602, 603, 604, 605, 606, 607, 608, 609, 610, 611, 612, 613, 614, 615, 616, 617, 618, 619, 620 }, element { cl, cl, s, s, s, p, 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, 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, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 5, value 1 } } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 47, 48, 49, 50, 50, 51, 51, 52, 52, 53, 54, 55, 55, 56, 57, 58, 58, 59, 60, 61, 62, 63, 65, 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, 81, 81, 82, 82, 82, 83, 83, 84, 84, 84, 85, 85, 85, 86, 86, 86, 87, 87, 87, 88, 88, 88, 89, 89, 89, 90, 90, 91, 91, 92, 92, 92, 93, 93, 94, 94, 95, 95, 95, 96, 96, 96, 97, 97, 98, 98, 98, 99, 99, 100, 101, 101, 102, 102, 103, 103, 103, 104, 104, 104, 104, 105, 105, 106, 106, 107, 107, 107, 108, 108, 108, 108, 109, 109, 110, 110, 110, 111, 112, 112, 113, 113, 113, 114, 114, 115, 115, 116, 116, 117, 117, 118, 118, 118, 119, 120, 120, 120, 121, 122, 122, 123, 123, 123, 124, 124, 125, 125, 126, 126, 126, 127, 128, 130, 130, 131, 131, 131, 132, 132, 133, 133, 133, 134, 135, 135, 135, 136, 138, 138, 139, 139, 140, 141, 142, 142, 142, 143, 144, 144, 144, 145, 145, 146, 147, 148, 148, 148, 149, 150, 150, 150, 151, 152, 152, 152, 153, 153, 153, 154, 154, 154, 155, 155, 155, 157, 158, 158, 158, 159, 159, 159, 160, 160, 160, 161, 161, 161, 162, 162, 164, 164, 164, 165, 165, 166, 166, 166, 167, 167, 168, 168, 169, 169, 169, 170, 170, 170, 171, 171, 172, 172, 173, 173, 174, 174, 175, 176, 176, 177, 177, 177, 178, 178, 179, 179, 180, 180, 181, 181, 181, 182, 183, 183, 183, 183, 184, 184, 184, 185, 185, 185, 186, 186, 187, 187, 187, 188, 188, 189, 189, 189, 190, 190, 191, 191, 191, 192, 192, 192, 193, 193, 193, 194, 194, 195, 195, 195, 196, 196, 197, 197, 197, 198, 198, 198, 199, 199, 201, 201, 201, 202, 202, 202, 203, 203, 204, 205, 205, 205, 206, 207, 207, 207, 208, 209, 209, 210, 211, 211, 211, 212, 212, 213, 213, 214, 214, 215, 215, 217, 217, 217, 218, 218, 218, 219, 219, 220, 220, 220, 221, 221, 222, 223, 223, 224, 224, 224, 225, 225, 226, 226, 227, 227, 228, 229, 230, 231, 231, 232, 233, 233, 233, 234, 234, 235, 235, 235, 236, 236, 237, 237, 238, 239, 239, 240, 240, 241, 241, 242, 243, 243, 244, 245, 245, 246, 246, 247, 247, 248, 249, 249, 250, 250, 250, 251, 251, 252, 253, 253, 254, 254, 255, 255, 256, 257, 260, 261, 261, 261, 262, 262, 262, 263, 263, 264, 265, 266, 266, 266, 267, 267, 267, 268, 269, 269, 269, 271, 271, 272, 272, 272, 273, 275, 275, 275, 276, 276, 277, 277, 279, 279, 279, 280, 280, 280, 281, 281, 281, 283, 283, 284, 284, 284, 285, 285, 285, 288, 288, 289, 291, 291, 292, 294, 294, 294, 295, 295, 295, 296, 296, 297, 297, 297, 298, 298, 298, 299, 299, 299, 300, 300, 300, 301, 301, 302, 302, 302, 303, 303, 303, 304, 304, 305, 305, 306, 306, 306, 307, 307, 307, 308, 308, 308, 309, 309, 309, 310, 310, 310, 312, 312, 313, 313, 314, 314, 315, 316, 317, 317, 317, 318, 318, 318, 319, 319, 319, 320, 321, 323 }, aid2 { 304, 305, 287, 289, 290, 292, 296, 297, 298, 63, 64, 93, 94, 111, 147, 109, 350, 119, 149, 117, 359, 129, 154, 129, 134, 158, 137, 161, 137, 141, 166, 143, 147, 149, 156, 191, 156, 163, 201, 163, 167, 419, 176, 437, 190, 458, 200, 208, 214, 463, 216, 218, 223, 223, 227, 217, 475, 226, 493, 233, 239, 228, 494, 238, 241, 230, 495, 239, 246, 229, 238, 250, 234, 501, 236, 503, 237, 504, 243, 259, 240, 506, 245, 507, 242, 244, 249, 510, 252, 262, 251, 511, 258, 259, 263, 531, 264, 270, 277, 550, 278, 282, 286, 293, 301, 311, 322, 105, 116, 123, 106, 121, 133, 112, 125, 131, 115, 128, 143, 151, 175, 391, 165, 172, 174, 157, 182, 405, 171, 178, 180, 225, 485, 486, 254, 264, 512, 257, 265, 513, 258, 261, 515, 259, 522, 523, 260, 265, 268, 273, 270, 272, 532, 273, 274, 276, 281, 541, 274, 542, 543, 278, 284, 549, 282, 556, 557, 283, 558, 559, 286, 560, 561, 287, 288, 290, 291, 293, 294, 564, 302, 303, 299, 581, 306, 311, 593, 97, 312, 606, 317, 607, 99, 318, 319, 100, 617, 320, 320, 323, 321, 323, 322, 619, 620, 105, 106, 110, 114, 107, 324, 109, 325, 111, 120, 122, 112, 115, 118, 124, 111, 129, 116, 326, 327, 328, 113, 329, 119, 126, 130, 121, 132, 117, 330, 331, 332, 119, 137, 125, 333, 334, 335, 135, 336, 337, 134, 127, 338, 127, 339, 340, 128, 138, 341, 342, 142, 343, 344, 345, 141, 136, 346, 136, 347, 348, 140, 349, 351, 352, 353, 139, 354, 355, 356, 357, 146, 358, 140, 144, 360, 145, 361, 362, 363, 364, 150, 151, 156, 146, 148, 365, 153, 155, 157, 163, 159, 152, 366, 367, 162, 164, 165, 368, 369, 370, 371, 372, 373, 374, 160, 375, 376, 168, 377, 378, 379, 380, 381, 382, 170, 171, 383, 384, 385, 386, 169, 173, 167, 387, 388, 389, 390, 392, 393, 394, 172, 181, 177, 179, 174, 395, 396, 176, 397, 398, 399, 400, 401, 402, 175, 186, 403, 404, 188, 178, 187, 180, 406, 407, 408, 409, 182, 196, 410, 411, 197, 412, 413, 199, 184, 190, 193, 202, 185, 192, 414, 189, 198, 415, 203, 416, 207, 417, 418, 204, 421, 195, 200, 420, 194, 208, 422, 423, 424, 194, 425, 426, 200, 427, 428, 429, 430, 206, 211, 212, 209, 431, 432, 433, 434, 205, 435, 436, 210, 438, 439, 440, 441, 442, 443, 444, 204, 445, 446, 206, 447, 448, 213, 449, 450, 451, 214, 210, 452, 453, 454, 455, 456, 215, 457, 216, 459, 460, 461, 216, 462, 219, 220, 229, 219, 221, 464, 465, 466, 222, 467, 468, 222, 228, 230, 224, 469, 225, 470, 471, 226, 472, 227, 473, 235, 474, 231, 236, 232, 232, 242, 244, 234, 238, 476, 237, 477, 478, 479, 480, 481, 482, 241, 483, 484, 240, 487, 243, 488, 249, 489, 247, 245, 490, 248, 246, 491, 251, 492, 248, 252, 253, 496, 497, 254, 257, 498, 499, 500, 255, 256, 502, 258, 505, 256, 508, 509, 260, 514, 263, 267, 516, 518, 519, 520, 266, 517, 268, 521, 269, 270, 524, 525, 526, 527, 271, 528, 529, 530, 274, 275, 277, 278, 533, 276, 534, 535, 536, 279, 537, 280, 538, 282, 539, 540, 544, 545, 546, 283, 547, 548, 286, 551, 285, 552, 553, 287, 554, 555, 289, 290, 562, 292, 293, 563, 295, 565, 566, 296, 567, 568, 569, 570, 571, 572, 573, 574, 575, 576, 300, 577, 578, 301, 579, 580, 582, 583, 304, 584, 585, 305, 586, 587, 588, 589, 590, 591, 309, 310, 592, 311, 313, 314, 312, 315, 316, 594, 595, 596, 597, 598, 599, 600, 601, 315, 602, 316, 603, 604, 605, 608, 609, 610, 611, 612, 613, 614, 615, 616, 321, 322, 618 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, double, double, single, single, double, single, single, double, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, double, single, single, double, double, single, single, double, double, double, double, 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, double, 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, double, 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, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, double, 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, double, single, single, single, single, single, double, 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, 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, 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, double, single, single, single, single, single, single, double, 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, 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, double, single, single, double, 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 } }, stereo { tetrahedral { center 6, above 63, top 64, bottom 93, below 94, parity any, type tetrahedral }, tetrahedral { center 104, above 105, top 106, bottom 110, below 114, parity clockwise, type tetrahedral }, tetrahedral { center 105, above 67, top 107, bottom 104, below 324, parity counterclockwise, type tetrahedral }, tetrahedral { center 106, above 68, top 109, bottom 104, below 325, parity counterclockwise, type tetrahedral }, tetrahedral { center 107, above 105, top 111, bottom 120, below 122, parity clockwise, type tetrahedral }, tetrahedral { center 108, above 112, top 115, bottom 118, below 124, parity clockwise, type tetrahedral }, tetrahedral { center 109, above 8, top 106, bottom 111, below 129, parity clockwise, type tetrahedral }, tetrahedral { center 111, above 7, top 109, bottom 107, below 328, parity counterclockwise, type tetrahedral }, tetrahedral { center 112, above 69, top 113, bottom 108, below 329, parity counterclockwise, type tetrahedral }, tetrahedral { center 113, above 112, top 119, bottom 126, below 130, parity clockwise, type tetrahedral }, tetrahedral { center 115, above 70, top 117, bottom 108, below 330, parity counterclockwise, type tetrahedral }, tetrahedral { center 117, above 10, top 115, bottom 119, below 137, parity clockwise, type tetrahedral }, tetrahedral { center 119, above 9, top 117, bottom 113, below 335, parity counterclockwise, type tetrahedral }, tetrahedral { center 144, above 139, top 150, bottom 151, below 156, parity clockwise, type tetrahedral }, tetrahedral { center 148, above 145, top 155, bottom 157, below 163, parity clockwise, type tetrahedral }, tetrahedral { center 152, above 150, top 165, bottom 164, below 368, parity counterclockwise, type tetrahedral }, tetrahedral { center 160, above 155, top 171, bottom 170, below 383, parity counterclockwise, type tetrahedral }, tetrahedral { center 167, above 24, top 164, bottom 172, below 181, parity clockwise, type tetrahedral }, tetrahedral { center 176, above 25, top 170, bottom 178, below 187, parity clockwise, type tetrahedral }, tetrahedral { center 183, above 184, top 190, bottom 193, below 202, parity clockwise, type tetrahedral }, tetrahedral { center 184, above 183, top 192, bottom 185, below 414, parity counterclockwise, type tetrahedral }, tetrahedral { center 185, above 184, top 189, bottom 198, below 415, parity clockwise, type tetrahedral }, tetrahedral { center 189, above 185, top 195, bottom 200, below 420, parity clockwise, type tetrahedral }, tetrahedral { center 190, above 26, top 183, bottom 194, below 208, parity clockwise, type tetrahedral }, tetrahedral { center 195, above 189, top 206, bottom 211, below 212, parity clockwise, type tetrahedral }, tetrahedral { center 217, above 33, top 220, bottom 219, below 229, parity counterclockwise, type tetrahedral }, tetrahedral { center 218, above 31, top 219, bottom 221, below 464, parity clockwise, type tetrahedral }, tetrahedral { center 223, above 31, top 224, bottom 32, below 469, parity counterclockwise, type tetrahedral }, tetrahedral { center 225, above 75, top 224, bottom 226, below 472, parity clockwise, type tetrahedral }, tetrahedral { center 226, above 34, top 225, bottom 227, below 473, parity clockwise, type tetrahedral }, tetrahedral { center 227, above 32, top 235, bottom 226, below 474, parity counterclockwise, type tetrahedral }, tetrahedral { center 233, above 35, top 234, bottom 238, below 476, parity clockwise, type tetrahedral }, tetrahedral { center 234, above 42, top 237, bottom 233, below 477, parity counterclockwise, type tetrahedral }, tetrahedral { center 237, above 44, top 234, bottom 241, below 483, parity clockwise, type tetrahedral }, tetrahedral { center 238, above 37, top 41, bottom 233, below 484, parity clockwise, type tetrahedral }, tetrahedral { center 239, above 35, top 39, bottom 240, below 487, parity clockwise, type tetrahedral }, tetrahedral { center 240, above 46, top 239, bottom 243, below 488, parity clockwise, type tetrahedral }, tetrahedral { center 241, above 37, top 249, bottom 237, below 489, parity counterclockwise, type tetrahedral }, tetrahedral { center 243, above 45, top 245, bottom 240, below 490, parity counterclockwise, type tetrahedral }, tetrahedral { center 245, above 47, top 243, bottom 246, below 491, parity clockwise, type tetrahedral }, tetrahedral { center 246, above 39, top 245, bottom 251, below 492, parity clockwise, type tetrahedral }, tetrahedral { center 250, above 41, top 254, bottom 257, below 498, parity any, type tetrahedral }, tetrahedral { center 254, above 76, top 250, bottom 258, below 505, parity clockwise, type tetrahedral }, tetrahedral { center 261, above 78, top 263, bottom 267, below 516, parity clockwise, type tetrahedral }, tetrahedral { center 263, above 55, top 266, bottom 261, below 517, parity counterclockwise, type tetrahedral }, tetrahedral { center 266, above 263, top 270, bottom 269, below 524, parity counterclockwise, type tetrahedral }, tetrahedral { center 272, above 82, top 277, bottom 278, below 533, parity clockwise, type tetrahedral }, tetrahedral { center 276, above 84, top 279, bottom 273, below 537, parity counterclockwise, type tetrahedral }, tetrahedral { center 277, above 58, top 272, bottom 280, below 538, parity clockwise, type tetrahedral }, tetrahedral { center 283, above 88, top 281, bottom 286, below 551, parity clockwise, type tetrahedral }, planar { left 100, ltop -1, lbottom 99, right 320, rtop 321, rbottom 101, parity opposite, type planar } }, coords 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aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, wedge-up, aromatic, wedge-down, aromatic, wedge-down, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, wedge-up, wedge-down, wedge-up, aromatic, aromatic, wedge-down, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-down, aromatic, aromatic, aromatic, wedge-down, wedge-up, wedge-up, wedge-up, aromatic, aromatic, aromatic, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, wedge-down, aromatic, aromatic, wedge-up, wedge-down, wedge-down, aromatic, aromatic, wedge-down, wedge-down, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 6, 71, 71, 73, 73, 77, 77, 80, 80, 81, 81, 83, 83, 90, 90, 91, 91, 104, 105, 106, 107, 108, 109, 111, 112, 113, 114, 114, 115, 117, 119, 121, 124, 124, 128, 132, 134, 138, 139, 141, 144, 145, 148, 151, 152, 157, 160, 162, 167, 168, 173, 173, 175, 176, 179, 179, 182, 183, 184, 185, 186, 188, 189, 190, 195, 196, 199, 203, 209, 217, 218, 221, 221, 222, 223, 225, 226, 227, 228, 230, 231, 233, 234, 237, 238, 239, 240, 241, 243, 245, 246, 247, 247, 248, 250, 252, 253, 254, 255, 257, 261, 263, 266, 268, 271, 272, 276, 277, 283, 288, 291, 307, 307, 308, 308, 313, 314 }, aid2 { 287, 289, 290, 292, 93, 151, 175, 157, 182, 257, 265, 260, 265, 268, 273, 273, 274, 287, 288, 290, 291, 110, 324, 325, 120, 118, 8, 7, 329, 126, 121, 132, 330, 10, 9, 134, 128, 138, 141, 140, 139, 146, 140, 145, 156, 146, 163, 162, 368, 168, 383, 173, 24, 179, 175, 186, 188, 25, 182, 196, 199, 202, 414, 415, 203, 204, 420, 26, 211, 209, 210, 204, 210, 33, 31, 222, 228, 230, 31, 75, 34, 235, 231, 232, 232, 35, 42, 44, 41, 35, 46, 249, 45, 47, 251, 248, 252, 253, 41, 255, 256, 76, 256, 260, 78, 55, 269, 271, 274, 82, 84, 58, 88, 289, 292, 313, 314, 315, 316, 315, 316 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, 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 { 849, 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 83 }, { 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 40 }, { 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 76 }, { 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 '00000371F07FFE026600000000000000000000000001E2C58B163C78 F1E34000000078C1FE00001E06188820000F7FF5DF47BFFFF7EB9718AC43B7F7FC8682F8ADF73A BA19F9B5FF7CD99F7FFEE6FDFBFF75686FF613FFF9A7FFFFFFFFC1000340001A1000D280069408 34A00180000C000000'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-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-2-[[6-amino- 2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxo-propyl]amino]-3-oxo-propyl]-5-methy l-pyrimidine-4-carbonyl]amino]-3-[(2R,3S,4S,5S,6S)-3-[(2R,3R,4S,5R,6R)-4-carba moyloxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydroxy- 6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino] -3-hydroxy-2-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]ethyl]thiazol-4- yl]thiazole-4-carbonyl]amino]propyl-dimethyl-sulfonium;(7S,9S)-7-[(2R,4S,5S,6S )-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(2-h ydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;N,N-bis(2-chloroe thyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine;(5Z)-5-(dimethylaminohydrazon o)imidazole-4-carboxamide;(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacet yl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11 -dione;N-isopropyl-4-[(2-methylhydrazino)methyl]benzamide;methyl (1R,9R,10S,11R,12R,19R)-11-acetoxy-12-ethyl-5-[(13S,15R,17S)-17-ethyl-17-hydr oxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12), 5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-6-methoxy-8,16-diazapentacyclo[10.6.1 .01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;methyl (1R,9R,10S,11R,12R,19R)-11-acetoxy-12-ethyl-5-[(13S,15R,17S)-17-ethyl-17-hydr oxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12), 5,7,9-tetraen-13-yl]-10-hydroxy-6-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1 .01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate" }, { 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 "(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-5-[(13S,15R, 17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12. 05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-6-methoxy-8,16-d iazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbox ylic acid methyl ester;(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-5-[(13S,15R,17S)-17-ethyl -17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadec a-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-6-methoxy-8-methyl-8,16-diazapentacycl o[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylic acid methyl ester;3-[[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-2-[[[6-amino-2-[(1S)-3-a mino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methyl-4-pyrimidin yl]-oxomethyl]amino]-3-[[(2R,3S,4S,5S,6S)-3-[[(2R,3R,4S,5R,6R)-4-carbamoyloxy- 3,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)- 2-oxanyl]oxy]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-hydroxy-2-methyl-1-oxo pentyl]amino]-3-hydroxy-1-oxobutyl]amino]ethyl]-4-thiazolyl]-4-thiazolyl]-oxom ethyl]amino]propyl-dimethylsulfonium;(7S,9S)-7-[[(2R,4S,5S,6S)-4-amino-5-hydro xy-6-methyl-2-oxanyl]oxy]-6,9,11-trihydroxy-9-(2-hydroxy-1-oxoethyl)-4-methoxy -8,10-dihydro-7H-tetracene-5,12-dione;N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda 5-oxazaphosphorinan-2-amine;(5Z)-5-(dimethylaminohydrazinylidene)-4-imidazolec arboxamide;(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13- dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione;4-[ (methylhydrazo)methyl]-N-propan-2-ylbenzamide" }, { 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-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]a mino]-3-[(2R,3S,4S,5S,6S)-3-[(2R,3R,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxym ethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(1H- imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybut anoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dime thylsulfanium;(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacety l)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;N,N-bis (2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;(5Z )-5-(dimethylaminohydrazinylidene)imidazole-4-carboxamide;(8S,9S ,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacet yl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11 -dione;methyl (1R,9R,10S,11R,12R,19R)-11-acetylox y-12-ethyl-5-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methox ycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonade ca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-6-methoxy-8,16-diazapentacyc lo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5, 13-tetraene-10-carboxylate;methyl (1R,9R,10S,11R,12R,19R)-11-acetylox y-12-ethyl-5-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methox ycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonade ca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-6-methoxy-8-methyl-8,16-diazapentacyc lo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5, 13-tetraene-10-carboxylate;4-[(2-methylhydrazinyl)methyl]-N-propan-2-yl benzamide" }, { 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-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-2-[[6-amino- 2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylp yrimidine-4-carbonyl]amino]-3-[(2R,3S,4S,5S,6S)-3-[(2R,3R,4S,5R,6R)-4-carbamoy loxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymeth yl)oxan-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentan oyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-car bonyl]amino]propyl-dimethylsulfanium;(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydrox y-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-d ihydro-7H-tetracene-5,12-dione;N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxaza phosphinan-2-amine;(5Z)-5-(dimethylaminohydrazinylidene)imidazole-4-carboxamid e;(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8 ,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione;methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-5-[(13S,15R,17S)-17-ethyl-17-hy droxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12 ),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-6-methoxy-8,16-diazapentacyclo[10.6 .1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-5-[(13S,15R,17S)-17-ethyl-17-hy droxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12 ),5,7,9-tetraen-13-yl]-10-hydroxy-6-methoxy-8-methyl-8,16-diazapentacyclo[10.6 .1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;4-[(2-methylh ydrazinyl)methyl]-N-propan-2-ylbenzamide" }, { 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-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-3-[(2R,3S,4S ,5S,6S)-3-[(2R,3R,4S,5R,6R)-4-aminocarbonyloxy-6-(hydroxymethyl)-3,5-bis(oxida nyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-[[6-azany l-2-[(1S)-3-azanyl-1-[[(2S)-2,3-bis(azanyl)-3-oxidanylidene-propyl]amino]-3-ox idanylidene-propyl]-5-methyl-pyrimidin-4-yl]carbonylamino]-3-(1H-imidazol-5-yl )propanoyl]amino]-2-methyl-3-oxidanyl-pentanoyl]amino]-3-oxidanyl-butanoyl]ami no]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]carbonylamino]propyl-dimethyl-sul fanium;(7S,9S)-7-[(2R,4S,5S,6S)-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-4-m ethoxy-6,9,11-tris(oxidanyl)-9-(2-oxidanylethanoyl)-8,10-dihydro-7H-tetracene- 5,12-dione;N,N-bis(2-chloroethyl)-2-oxidanylidene-1,3,2lambda5-oxazaphosphinan -2-amine;(5Z)-5-(dimethylaminohydrazinylidene)imidazole-4-carboxamide;(8S,9S,1 0R,13S,14S,17R)-10,13-dimethyl-17-oxidanyl-17-(2-oxidanylethanoyl)-6,7,8,9,12, 14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione;methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-5-[(13S,15R,17S)-17-ethyl-13-me thoxycarbonyl-17-oxidanyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(1 2),5,7,9-tetraen-13-yl]-8-methanoyl-6-methoxy-10-oxidanyl-8,16-diazapentacyclo [10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-5-[(13S,15R,17S)-17-ethyl-13-me thoxycarbonyl-17-oxidanyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(1 2),5,7,9-tetraen-13-yl]-6-methoxy-8-methyl-10-oxidanyl-8,16-diazapentacyclo[10 .6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;4-[(2-methy lhydrazinyl)methyl]-N-propan-2-yl-benzamide" }, { 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 "(1R,9R,10S,11R,12R,19R)-11-acetoxy-5-[(13S,15R,17S)-13-car bomethoxy-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca -4(12),5,7,9-tetraen-13-yl]-12-ethyl-8-formyl-10-hydroxy-6-methoxy-8,16-diazap entacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylic acid methyl ester;(1R,9R,10S,11R,12R,19R)-11-acetoxy-5-[(13S,15R,17S)-13-carbomethoxy-17- ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9- tetraen-13-yl]-12-ethyl-10-hydroxy-6-methoxy-8-methyl-8,16-diazapentacyclo[10. 6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylic acid methyl ester;3-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-2-[[6-amino-2-[(1S)-3-ami no-1-[[(2S)-2,3-diamino-3-keto-propyl]amino]-3-keto-propyl]-5-methyl-pyrimidin e-4-carbonyl]amino]-3-[(2R,3S,4S,5S,6S)-3-[(2R,3R,4S,5R,6R)-4-carbamoyloxy-3,5 -dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-methylol-tetrah ydropyran-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methyl-pen tanoyl]amino]-3-hydroxy-butanoyl]amino]ethyl]thiazol-4-yl]thiazole-4-carbonyl] amino]propyl-dimethyl-sulfonium;(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-m ethyl-tetrahydropyran-2-yl]oxy-9-glycoloyl-6,9,11-trihydroxy-4-methoxy-8,10-di hydro-7H-tetracene-5,12-quinone;bis(2-chloroethyl)-(2-keto-1,3,2lambda5-oxazap hosphorinan-2-yl)amine;(5Z)-5-(dimethylaminohydrazono)imidazole-4-carboxamide; (8S,9S,10R,13S,14S,17R)-17-glycoloyl-17-hydroxy-10,13-dimethyl-6,7,8,9,12,14,1 5,16-octahydrocyclopenta[a]phenanthrene-3,11-quinone;N-isopropyl-4-[(N '-methylhydrazino)methyl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C55H83N17O21S3.C46H56N4O10.C46H58N4O9.C27H29NO11. C21H26O5.C12H19N3O.C7H15Cl2N2O2P.C6H10N6O/c1-20-33(69-46(72-44(20)58)25(12-31( 57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37( 78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22( 3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-9 5-52)48(84)62-9-7-11-96(5)6;1-7-42(55)22-28-23-45(40(53)58-5,36-30(16-20-48(24 -28)25-42)29-12-9-10-13-33(29)47-36)32-15-14-31-34(35(32)57-4)50(26-51)38-44(3 1)18-21-49-19-11-17-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6;1-8-42(5 4)23-28-24-45(40(52)57-6,36-30(17-21-49(25-28)26-42)29-13-10-11-14-33(29)47-36 )32-16-15-31-34(35(32)56-5)48(4)38-44(31)19-22-50-20-12-18-43(9-2,37(44)50)39( 59-27(3)51)46(38,55)41(53)58-7;1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30 )9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34;1- 19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19 ;1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3;8-2-5-11(6-3-9)14(12)10-4-1-7-13-14 ;1-12(2)11-10-6-4(5(7)13)8-3-9-6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77 -81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82, 83,84,85,86,87,88);9-15,17,26,28,37-39,47,55-56H,7-8,16,18-25H2,1-6H3;10-16,18 ,28,37-39,47,54-55H,8-9,17,19-26H2,1-7H3;3-5,10,13,15,17,22,29,31,33,35-36H,6- 9,28H2,1-2H3;5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3;4-7,9,13-14H,8H2,1-3H 3,(H,15,16);1-7H2,(H,10,12);3,11H,1-2H3,(H2,7,13)/p+1/b;;;;;;;10-6-/t21-,22+,2 3+,24-,25-,29-,30+,34-,35-,36-,37+,38+,39-,40+,41?,42-,43-,53+,54-;2*28-,37-,3 8+,39+,42-,43+,44+,45-,46-;10-,13-,15-,17-,22+,27-;14-,15-,18+,19-,20-,21-;;;/ m00000.../s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SQZPZGGFHMWBJP-DSEABGJGSA-O" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "4615.9670404" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C220H297Cl2N37O60PS3+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "4618" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C6=C(C=C5)C7 8CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.CCC1(CC2CC(C3=C(C CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C6=C(C=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC) O)OC(=O)C)CC)OC)C(=O)OC)O.CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O) C(=CC=C5)OC)O)(C(=O)CO)O)N)O.CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C( C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C( =O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O.CC(C)NC(=O)C1=CC =C(C=C1)CNNC.CC12CC(=O)C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C.CN(C)NN=C1C(=NC =N1)C(=O)N.C1CNP(=O)(OC1)N(CCCl)CCCl" }, { 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@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C( C6=C(C=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O )C)CC)OC)C(=O)OC)O.CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C 6=C(C=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(= O)C)CC)OC)C(=O)OC)O.C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(= C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O.CC1=C(N=C(N=C1N)[C@H](CC(=O)N) NC[C@@H](C(=O)N)N)C(=O)N[C@@H](C(C2=CN=CN2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3 )CO)O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H ]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+]( C)C)O.CC(C)NC(=O)C1=CC=C(C=C1)CNNC.C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C( =O)CO)O)CCC4=CC(=O)C=C[C@]34C.CN(C)N/N=C\1/C(=NC=N1)C(=O)N.C1CNP(=O)(OC1)N(CCC l)CCCl" }, { 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 { 15, 10, 2 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "4613.9603307" } }, count { heavy-atom 323, atom-chiral 50, atom-chiral-def 48, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 8, tautomers -1 } } }