PC-Compound ::= { id { id cid 44592641 }, 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 }, 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, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 30, 31, 32, 33, 34, 34, 35, 35, 36, 37, 38, 39, 40, 41, 42, 42, 43, 44, 45, 45, 45, 46, 46, 46, 47, 47, 47, 48, 48, 48, 49, 49, 49, 50, 50, 50, 51, 51, 51, 52, 52, 52, 53, 53, 53, 54, 54, 54, 55, 55, 55, 56, 56, 56, 57, 57, 57, 58, 58, 58, 59, 59, 59, 60, 60, 60, 61, 61, 61, 62, 62, 62, 63, 63, 63, 64, 64, 64, 65, 65, 65, 66, 66, 66, 67, 67, 67, 68, 68, 68, 69, 69, 69, 70, 70, 70, 71, 71, 71, 72, 72, 72, 73, 73, 73, 74, 74, 74, 75, 75, 75, 76, 76, 76, 77, 77, 77, 78, 78, 78, 79, 79, 80, 80, 80, 81, 81, 81, 82, 82, 82, 83, 83, 83, 84, 84, 84, 85, 85, 85, 86, 86, 87, 87, 87, 89, 89, 89, 90, 90, 90, 91, 91, 91, 92, 92, 92, 93, 93, 95, 95, 95, 97, 97, 97, 98, 98, 98, 100, 100, 100, 101, 101, 101, 102, 102, 102, 103, 104, 104, 104, 105, 105, 106, 106, 106, 107, 107, 107, 108, 108, 108, 109, 109, 111, 111, 111, 112, 113, 113, 113, 114, 114, 115, 115, 116, 116, 116, 118, 119, 119, 120, 120, 121, 121, 122, 122, 122, 123, 123, 123, 124, 126, 127, 127, 127, 128, 128, 129, 129, 129, 130, 130, 130, 131, 131, 131, 132, 132, 133, 133, 133, 134, 134, 134, 135, 136, 137, 137, 138, 138, 138, 139, 140, 140, 141, 141, 142, 142, 144, 144, 146, 146, 146, 147, 147, 147, 148, 148, 150, 150, 151, 151, 151, 152, 152, 152, 154, 154, 154, 155, 156, 156, 157, 157, 157, 158, 158, 158, 161, 161, 161, 163, 163, 163, 164, 164, 164, 167, 167, 167, 168, 168, 168, 169, 169, 169, 170, 170, 171, 171, 171, 173, 173, 173, 174, 174, 174, 175, 175, 175, 176, 177, 177, 178, 178, 179, 180, 180, 181, 181, 181, 182, 182, 183, 183, 186, 186, 186, 187, 187, 187, 188, 188, 189, 189, 190, 190, 191, 191, 191, 192, 192, 192, 195, 195, 195, 196, 196, 196, 198, 198, 198, 199, 199, 199, 200, 201, 201, 202, 202, 203, 203, 204, 204, 204, 205, 205, 205, 209, 209, 209, 210, 210, 211, 211, 211, 212, 212, 212, 213, 213, 213, 214, 214, 214, 216, 216 }, aid2 { 3, 109, 4, 115, 138, 146, 6, 148, 181, 88, 94, 96, 99, 103, 110, 112, 117, 118, 125, 135, 136, 144, 330, 143, 145, 149, 153, 155, 159, 160, 162, 165, 166, 170, 371, 172, 176, 179, 184, 396, 188, 398, 184, 185, 193, 194, 197, 200, 206, 415, 208, 215, 83, 85, 88, 89, 92, 96, 87, 103, 237, 94, 101, 241, 95, 112, 248, 99, 107, 253, 105, 118, 262, 110, 113, 264, 124, 126, 278, 117, 133, 279, 119, 135, 280, 120, 136, 281, 125, 134, 292, 140, 153, 310, 141, 155, 313, 143, 151, 314, 142, 159, 317, 145, 163, 319, 149, 154, 322, 152, 166, 329, 156, 162, 332, 150, 176, 333, 158, 179, 342, 165, 175, 346, 160, 354, 355, 172, 187, 362, 182, 185, 370, 178, 207, 374, 180, 200, 375, 183, 197, 379, 192, 194, 386, 193, 196, 389, 203, 208, 397, 207, 413, 414, 207, 416, 210, 417, 418, 215, 421, 422, 216, 423, 424, 84, 94, 217, 86, 218, 219, 86, 220, 221, 222, 223, 88, 90, 224, 91, 99, 225, 97, 100, 226, 93, 227, 228, 93, 229, 230, 231, 232, 96, 98, 233, 104, 234, 235, 102, 106, 236, 238, 239, 240, 109, 110, 242, 111, 243, 244, 105, 245, 246, 247, 108, 249, 250, 251, 252, 115, 117, 254, 114, 255, 256, 257, 258, 259, 260, 261, 119, 116, 125, 263, 121, 124, 265, 266, 122, 127, 267, 120, 268, 269, 123, 270, 126, 128, 129, 271, 272, 130, 131, 273, 274, 132, 275, 276, 277, 137, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291, 139, 293, 143, 294, 295, 144, 145, 296, 140, 141, 139, 297, 142, 298, 299, 300, 147, 301, 148, 302, 149, 303, 304, 305, 150, 306, 307, 160, 308, 309, 311, 312, 165, 315, 157, 162, 316, 153, 161, 318, 166, 167, 320, 156, 170, 321, 169, 323, 324, 159, 164, 325, 168, 326, 327, 171, 172, 328, 173, 174, 331, 177, 334, 335, 178, 336, 337, 184, 338, 339, 340, 341, 343, 344, 345, 347, 351, 352, 348, 349, 350, 185, 188, 353, 183, 189, 190, 356, 357, 180, 186, 358, 182, 359, 360, 193, 361, 363, 364, 191, 365, 366, 194, 198, 367, 368, 369, 201, 372, 202, 373, 199, 376, 377, 195, 197, 378, 204, 380, 381, 205, 208, 382, 383, 384, 385, 210, 387, 388, 203, 206, 390, 206, 391, 209, 392, 212, 213, 393, 211, 394, 395, 215, 399, 400, 401, 402, 214, 403, 404, 405, 406, 410, 407, 408, 409, 216, 411, 412, 419, 420 }, order { single, single, single, single, single, single, single, single, single, double, double, double, double, double, double, double, double, double, double, double, double, single, single, double, double, double, double, double, double, double, double, double, double, single, single, double, double, double, single, single, single, single, double, double, double, double, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 83, above 45, top 84, bottom 94, below 217, parity clockwise, type tetrahedral }, tetrahedral { center 87, above 47, top 90, bottom 88, below 224, parity counterclockwise, type tetrahedral }, tetrahedral { center 89, above 46, top 91, bottom 99, below 225, parity clockwise, type tetrahedral }, tetrahedral { center 90, above 87, top 100, bottom 97, below 226, parity counterclockwise, type tetrahedral }, tetrahedral { center 95, above 49, top 98, bottom 96, below 233, parity counterclockwise, type tetrahedral }, tetrahedral { center 98, above 95, top 106, bottom 102, below 236, parity counterclockwise, type tetrahedral }, tetrahedral { center 101, above 48, top 109, bottom 110, below 242, parity clockwise, type tetrahedral }, tetrahedral { center 105, above 51, top 108, bottom 103, below 249, parity counterclockwise, type tetrahedral }, tetrahedral { center 107, above 50, top 115, bottom 117, below 254, parity clockwise, type tetrahedral }, tetrahedral { center 113, above 52, top 116, bottom 125, below 263, parity clockwise, type tetrahedral }, tetrahedral { center 116, above 113, top 127, bottom 122, below 267, parity counterclockwise, type tetrahedral }, tetrahedral { center 120, above 56, top 123, bottom 118, below 270, parity counterclockwise, type tetrahedral }, tetrahedral { center 134, above 57, top 144, bottom 145, below 296, parity clockwise, type tetrahedral }, tetrahedral { center 140, above 58, top 147, bottom 135, below 301, parity counterclockwise, type tetrahedral }, tetrahedral { center 141, above 59, top 148, bottom 136, below 302, parity counterclockwise, type tetrahedral }, tetrahedral { center 142, above 61, top 138, bottom 149, below 303, parity clockwise, type tetrahedral }, tetrahedral { center 150, above 66, top 146, bottom 165, below 315, parity clockwise, type tetrahedral }, tetrahedral { center 151, above 60, top 157, bottom 162, below 316, parity clockwise, type tetrahedral }, tetrahedral { center 152, above 64, top 161, bottom 153, below 318, parity counterclockwise, type tetrahedral }, tetrahedral { center 154, above 63, top 167, bottom 166, below 320, parity counterclockwise, type tetrahedral }, tetrahedral { center 156, above 65, top 170, bottom 155, below 321, parity counterclockwise, type tetrahedral }, tetrahedral { center 158, above 67, top 164, bottom 159, below 325, parity counterclockwise, type tetrahedral }, tetrahedral { center 163, above 62, top 171, bottom 172, below 328, parity clockwise, type tetrahedral }, tetrahedral { center 175, above 68, top 188, bottom 185, below 353, parity counterclockwise, type tetrahedral }, tetrahedral { center 180, above 73, top 186, bottom 179, below 358, parity counterclockwise, type tetrahedral }, tetrahedral { center 182, above 71, top 181, bottom 193, below 361, parity clockwise, type tetrahedral }, tetrahedral { center 187, above 70, top 198, bottom 194, below 367, parity counterclockwise, type tetrahedral }, tetrahedral { center 192, above 75, top 195, bottom 197, below 378, parity clockwise, type tetrahedral }, tetrahedral { center 196, above 76, top 205, bottom 208, below 382, parity clockwise, type tetrahedral }, tetrahedral { center 203, above 77, top 209, bottom 200, below 392, parity counterclockwise, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, 312, 313, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 345, 346, 347, 348, 349, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376, 377, 378, 379, 380, 381, 382, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 394, 395, 396, 397, 398, 399, 400, 401, 402, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 414, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424 }, conformers { { x { { 92894, 10, -4 }, { 318862, 10, -4 }, { 83492, 10, -4 }, { 321665, 10, -4 }, { 264478, 10, -4 }, { 264129, 10, -4 }, { 160458, 10, -4 }, { 129024, 10, -4 }, { 25423, 10, -3 }, { 293115, 10, -4 }, { 192529, 10, -4 }, { 117354, 10, -4 }, { 20009, 10, -3 }, { 292548, 10, -4 }, { 224885, 10, -4 }, { 146851, 10, -4 }, { 144827, 10, -4 }, { 257172, 10, -4 }, { 161141, 10, -4 }, { 278438, 10, -4 }, { 177355, 10, -4 }, { 54051, 10, -4 }, { 97372, 10, -4 }, { 259495, 10, -4 }, { 65186, 10, -4 }, { 113295, 10, -4 }, { 27155, 10, -3 }, { 32559, 10, -3 }, { 6539, 10, -3 }, { 25392, 10, -3 }, { 208531, 10, -4 }, { 302665, 10, -4 }, { 96995, 10, -4 }, { 270945, 10, -4 }, { 312645, 10, -4 }, { 256111, 10, -4 }, { 298161, 10, -4 }, { 253763, 10, -4 }, { 240038, 10, -4 }, { 269788, 10, -4 }, { 14434, 10, -3 }, { 25338, 10, -4 }, { 199571, 10, -4 }, { 147593, 10, -4 }, { 152112, 10, -4 }, { 264922, 10, -4 }, { 182979, 10, -4 }, { 121974, 10, -4 }, { 216873, 10, -4 }, { 297157, 10, -4 }, { 214235, 10, -4 }, { 130761, 10, -4 }, { 192886, 10, -4 }, { 296424, 10, -4 }, { 16499, 10, -3 }, { 245538, 10, -4 }, { 159639, 10, -4 }, { 117656, 10, -4 }, { 267699, 10, -4 }, { 283761, 10, -4 }, { 68657, 10, -4 }, { 189383, 10, -4 }, { 65256, 10, -4 }, { 82519, 10, -4 }, { 274151, 10, -4 }, { 310443, 10, -4 }, { 92172, 10, -4 }, { 309648, 10, -4 }, { 118343, 10, -4 }, { 219668, 10, -4 }, { 27834, 10, -3 }, { 60767, 10, -4 }, { 132001, 10, -4 }, { 280532, 10, -4 }, { 250163, 10, -4 }, { 233266, 10, -4 }, { 18171, 10, -3 }, { 44914, 10, -4 }, { 58883, 10, -4 }, { 8676, 10, -3 }, { 15682, 10, -3 }, { 230439, 10, -4 }, { 141969, 10, -4 }, { 141579, 10, -4 }, { 156966, 10, -4 }, { 150617, 10, -4 }, { 17263, 10, -3 }, { 162337, 10, -4 }, { 273012, 10, -4 }, { 173705, 10, -4 }, { 281102, 10, -4 }, { 268012, 10, -4 }, { 278012, 10, -4 }, { 131919, 10, -4 }, { 233724, 10, -4 }, { 249838, 10, -4 }, { 165632, 10, -4 }, { 234304, 10, -4 }, { 285928, 10, -4 }, { 182852, 10, -4 }, { 112147, 10, -4 }, { 243239, 10, -4 }, { 193371, 10, -4 }, { 166707, 10, -4 }, { 203794, 10, -4 }, { 225948, 10, -4 }, { 306496, 10, -4 }, { 209118, 10, -4 }, { 10245, 10, -3 }, { 121383, 10, -4 }, { 243818, 10, -4 }, { 19959, 10, -3 }, { 140271, 10, -4 }, { 204451, 10, -4 }, { 313775, 10, -4 }, { 139442, 10, -4 }, { 301301, 10, -4 }, { 224681, 10, -4 }, { 182191, 10, -4 }, { 23512, 10, -3 }, { 208843, 10, -4 }, { 130397, 10, -4 }, { 23307, 10, -3 }, { 194609, 10, -4 }, { 149901, 10, -4 }, { 201658, 10, -4 }, { 138613, 10, -4 }, { 218458, 10, -4 }, { 129568, 10, -4 }, { 240521, 10, -4 }, { 231019, 10, -4 }, { 204089, 10, -4 }, { 291872, 10, -4 }, { 169473, 10, -4 }, { 148301, 10, -4 }, { 255924, 10, -4 }, { 220889, 10, -4 }, { 74254, 10, -4 }, { 213706, 10, -4 }, { 132427, 10, -4 }, { 266264, 10, -4 }, { 65192, 10, -4 }, { 287649, 10, -4 }, { 16969, 10, -3 }, { 179392, 10, -4 }, { 322132, 10, -4 }, { 130168, 10, -4 }, { 26519, 10, -3 }, { 64051, 10, -4 }, { 320255, 10, -4 }, { 280212, 10, -4 }, { 92473, 10, -4 }, { 104257, 10, -4 }, { 68786, 10, -4 }, { 269494, 10, -4 }, { 271645, 10, -4 }, { 271459, 10, -4 }, { 82271, 10, -4 }, { 74385, 10, -4 }, { 120602, 10, -4 }, { 86561, 10, -4 }, { 277008, 10, -4 }, { 199434, 10, -4 }, { 75301, 10, -4 }, { 316068, 10, -4 }, { 74575, 10, -4 }, { 60175, 10, -4 }, { 7662, 10, -3 }, { 271271, 10, -4 }, { 261898, 10, -4 }, { 200695, 10, -4 }, { 209533, 10, -4 }, { 65606, 10, -4 }, { 78026, 10, -4 }, { 30111, 10, -3 }, { 300544, 10, -4 }, { 51466, 10, -4 }, { 70708, 10, -4 }, { 103908, 10, -4 }, { 117265, 10, -4 }, { 264143, 10, -4 }, { 264521, 10, -4 }, { 290569, 10, -4 }, { 266109, 10, -4 }, { 290611, 10, -4 }, { 113682, 10, -4 }, { 229826, 10, -4 }, { 310607, 10, -4 }, { 42856, 10, -4 }, { 51367, 10, -4 }, { 103805, 10, -4 }, { 260316, 10, -4 }, { 249405, 10, -4 }, { 239995, 10, -4 }, { 25845, 10, -3 }, { 216399, 10, -4 }, { 270443, 10, -4 }, { 226943, 10, -4 }, { 100221, 10, -4 }, { 147849, 10, -4 }, { 34146, 10, -4 }, { 42658, 10, -4 }, { 164519, 10, -4 }, { 251922, 10, -4 }, { 215593, 10, -4 }, { 34048, 10, -4 }, { 54855, 10, -4 }, { 199109, 10, -4 }, { 164901, 10, -4 }, { 90344, 10, -4 }, { 223822, 10, -4 }, { 255218, 10, -4 }, { 242481, 10, -4 }, { 223016, 10, -4 }, { 156438, 10, -4 }, { 231245, 10, -4 }, { 139794, 10, -4 }, { 13996, 10, -3 }, { 13545, 10, -3 }, { 161957, 10, -4 }, { 161177, 10, -4 }, { 155734, 10, -4 }, { 14771, 10, -3 }, { 169196, 10, -4 }, { 273012, 10, -4 }, { 17871, 10, -3 }, { 284202, 10, -4 }, { 286766, 10, -4 }, { 26866, 10, -3 }, { 261948, 10, -4 }, { 284077, 10, -4 }, { 277364, 10, -4 }, { 238394, 10, -4 }, { 162898, 10, -4 }, { 159677, 10, -4 }, { 228764, 10, -4 }, { 182241, 10, -4 }, { 180347, 10, -4 }, { 188524, 10, -4 }, { 185357, 10, -4 }, { 119973, 10, -4 }, { 109125, 10, -4 }, { 245019, 10, -4 }, { 249397, 10, -4 }, { 160543, 10, -4 }, { 167373, 10, -4 }, { 172871, 10, -4 }, { 218013, 10, -4 }, { 201896, 10, -4 }, { 229354, 10, -4 }, { 220767, 10, -4 }, { 222542, 10, -4 }, { 302152, 10, -4 }, { 310736, 10, -4 }, { 214015, 10, -4 }, { 213713, 10, -4 }, { 97488, 10, -4 }, { 104856, 10, -4 }, { 250008, 10, -4 }, { 244178, 10, -4 }, { 237629, 10, -4 }, { 217258, 10, -4 }, { 135425, 10, -4 }, { 128463, 10, -4 }, { 319873, 10, -4 }, { 307982, 10, -4 }, { 14562, 10, -3 }, { 184949, 10, -4 }, { 182717, 10, -4 }, { 237053, 10, -4 }, { 124223, 10, -4 }, { 128767, 10, -4 }, { 227001, 10, -4 }, { 190296, 10, -4 }, { 144792, 10, -4 }, { 138099, 10, -4 }, { 132434, 10, -4 }, { 187313, 10, -4 }, { 290896, 10, -4 }, { 163638, 10, -4 }, { 246097, 10, -4 }, { 222913, 10, -4 }, { 135747, 10, -4 }, { 129054, 10, -4 }, { 123389, 10, -4 }, { 236386, 10, -4 }, { 245141, 10, -4 }, { 244656, 10, -4 }, { 224951, 10, -4 }, { 229748, 10, -4 }, { 237087, 10, -4 }, { 157955, 10, -4 }, { 199635, 10, -4 }, { 288338, 10, -4 }, { 297495, 10, -4 }, { 16649, 10, -3 }, { 226851, 10, -4 }, { 6893, 10, -3 }, { 77244, 10, -4 }, { 215213, 10, -4 }, { 128194, 10, -4 }, { 274678, 10, -4 }, { 56767, 10, -4 }, { 175771, 10, -4 }, { 171937, 10, -4 }, { 327295, 10, -4 }, { 315937, 10, -4 }, { 136359, 10, -4 }, { 130917, 10, -4 }, { 11403, 10, -3 }, { 260127, 10, -4 }, { 271367, 10, -4 }, { 261574, 10, -4 }, { 27797, 10, -3 }, { 328456, 10, -4 }, { 278033, 10, -4 }, { 62678, 10, -4 }, { 86799, 10, -4 }, { 188332, 10, -4 }, { 62586, 10, -4 }, { 268398, 10, -4 }, { 59114, 10, -4 }, { 265334, 10, -4 }, { 269449, 10, -4 }, { 76306, 10, -4 }, { 92122, 10, -4 }, { 84826, 10, -4 }, { 19608, 10, -3 }, { 77206, 10, -4 }, { 161275, 10, -4 }, { 73612, 10, -4 }, { 269773, 10, -4 }, { 311969, 10, -4 }, { 64207, 10, -4 }, { 56237, 10, -4 }, { 71059, 10, -4 }, { 78355, 10, -4 }, { 277136, 10, -4 }, { 265314, 10, -4 }, { 264641, 10, -4 }, { 25712, 10, -3 }, { 87323, 10, -4 }, { 206846, 10, -4 }, { 201477, 10, -4 }, { 194545, 10, -4 }, { 315243, 10, -4 }, { 67126, 10, -4 }, { 7206, 10, -3 }, { 79715, 10, -4 }, { 83991, 10, -4 }, { 59595, 10, -4 }, { 64086, 10, -4 }, { 305239, 10, -4 }, { 112412, 10, -4 }, { 122873, 10, -4 }, { 76269, 10, -4 }, { 68974, 10, -4 }, { 112447, 10, -4 }, { 258734, 10, -4 }, { 270342, 10, -4 }, { 26922, 10, -3 }, { 219262, 10, -4 }, { 294603, 10, -4 }, { 289467, 10, -4 }, { 113573, 10, -4 }, { 119768, 10, -4 }, { 231247, 10, -4 }, { 316805, 10, -4 }, { 311497, 10, -4 }, { 282431, 10, -4 }, { 24821, 10, -3 }, { 42917, 10, -4 }, { 56706, 10, -4 }, { 5827, 10, -3 }, { 129065, 10, -4 }, { 103913, 10, -4 }, { 97719, 10, -4 }, { 26236, 10, -3 }, { 28437, 10, -3 }, { 264569, 10, -4 }, { 252866, 10, -4 }, { 219056, 10, -4 }, { 23288, 10, -3 }, { 225156, 10, -4 }, { 221007, 10, -4 }, { 250405, 10, -4 }, { 100113, 10, -4 }, { 106307, 10, -4 }, { 235193, 10, -4 }, { 28808, 10, -4 }, { 42597, 10, -4 }, { 161627, 10, -4 }, { 248432, 10, -4 }, { 209594, 10, -4 }, { 21301, 10, -3 }, { 267744, 10, -4 }, { 181161, 10, -4 }, { 318533, 10, -4 }, { 167243, 10, -4 }, { 170962, 10, -4 }, { 90452, 10, -4 }, { 84258, 10, -4 }, { 229821, 10, -4 }, { 226405, 10, -4 }, { 261071, 10, -4 }, { 257261, 10, -4 }, { 244526, 10, -4 }, { 236628, 10, -4 }, { 240437, 10, -4 }, { 249364, 10, -4 }, { 217017, 10, -4 }, { 220433, 10, -4 }, { 41248, 10, -4 }, { 42417, 10, -4 }, { 2, 10, 0 }, { 55217, 10, -4 }, { 80637, 10, -4 }, { 90662, 10, -4 }, { 237244, 10, -4 }, { 233828, 10, -4 }, { 151573, 10, -4 }, { 162304, 10, -4 }, { 235541, 10, -4 }, { 224837, 10, -4 } }, y { { -19366, 10, -4 }, { 41712, 10, -4 }, { -14814, 10, -4 }, { 24537, 10, -4 }, { -63954, 10, -4 }, { -74363, 10, -4 }, { -51522, 10, -4 }, { -43784, 10, -4 }, { 137345, 10, -4 }, { 109093, 10, -4 }, { -55932, 10, -4 }, { -14059, 10, -4 }, { 151302, 10, -4 }, { 69971, 10, -4 }, { -56966, 10, -4 }, { -2881, 10, -4 }, { 142814, 10, -4 }, { -54611, 10, -4 }, { 8302, 10, -4 }, { 4094, 10, -3 }, { 5153, 10, -4 }, { 12642, 10, -4 }, { 113251, 10, -4 }, { -2247, 10, -3 }, { -42149, 10, -4 }, { 132134, 10, -4 }, { 16063, 10, -4 }, { -30106, 10, -4 }, { 67391, 10, -4 }, { -16234, 10, -4 }, { 9954, 10, -4 }, { 4617, 10, -4 }, { -88128, 10, -4 }, { 49744, 10, -4 }, { -71311, 10, -4 }, { 40804, 10, -4 }, { -78825, 10, -4 }, { -112808, 10, -4 }, { 1147, 10, -3 }, { 9722, 10, -4 }, { -117868, 10, -4 }, { 32453, 10, -4 }, { -126563, 10, -4 }, { -124152, 10, -4 }, { -39559, 10, -4 }, { 119682, 10, -4 }, { -44907, 10, -4 }, { -31014, 10, -4 }, { 139277, 10, -4 }, { 88846, 10, -4 }, { -46999, 10, -4 }, { -19278, 10, -4 }, { -75168, 10, -4 }, { 55933, 10, -4 }, { 138368, 10, -4 }, { -45812, 10, -4 }, { -9473, 10, -4 }, { 117104, 10, -4 }, { -32889, 10, -4 }, { 27384, 10, -4 }, { -21796, 10, -4 }, { -274, 10, -3 }, { 29984, 10, -4 }, { 78919, 10, -4 }, { -2332, 10, -4 }, { -7486, 10, -4 }, { -68053, 10, -4 }, { -43226, 10, -4 }, { 148703, 10, -4 }, { 847, 10, -4 }, { -84608, 10, -4 }, { 107148, 10, -4 }, { -101314, 10, -4 }, { -1539, 10, -4 }, { 1249, 10, -4 }, { -110319, 10, -4 }, { -116204, 10, -4 }, { 114125, 10, -4 }, { 124366, 10, -4 }, { -123193, 10, -4 }, { -138811, 10, -4 }, { -155866, 10, -4 }, { -37062, 10, -4 }, { -27352, 10, -4 }, { -3114, 10, -3 }, { -23783, 10, -4 }, { -43484, 10, -4 }, { -417, 10, -2 }, { 113804, 10, -4 }, { -53426, 10, -4 }, { 119682, 10, -4 }, { 129192, 10, -4 }, { 129192, 10, -4 }, { -34213, 10, -4 }, { 134932, 10, -4 }, { 128361, 10, -4 }, { -59328, 10, -4 }, { 144915, 10, -4 }, { 10214, 10, -3 }, { -57466, 10, -4 }, { -27471, 10, -4 }, { 149405, 10, -4 }, { -45968, 10, -4 }, { -6927, 10, -3 }, { -46665, 10, -4 }, { 150409, 10, -4 }, { 74162, 10, -4 }, { -5513, 10, -3 }, { -23586, 10, -4 }, { -23212, 10, -4 }, { 159388, 10, -4 }, { 141315, 10, -4 }, { -15675, 10, -4 }, { -63973, 10, -4 }, { 58355, 10, -4 }, { -5709, 10, -4 }, { 65135, 10, -4 }, { -46968, 10, -4 }, { 14101, 10, -3 }, { -46572, 10, -4 }, { -72891, 10, -4 }, { -1444, 10, -4 }, { -5636, 10, -3 }, { -65378, 10, -4 }, { -12405, 10, -4 }, { -79847, 10, -4 }, { 4257, 10, -4 }, { -75636, 10, -4 }, { 8521, 10, -4 }, { -63029, 10, -4 }, { -66147, 10, -4 }, { -89547, 10, -4 }, { 46566, 10, -4 }, { -6883, 10, -4 }, { 133437, 10, -4 }, { -44689, 10, -4 }, { -85336, 10, -4 }, { -9938, 10, -4 }, { -92291, 10, -4 }, { 126306, 10, -4 }, { -43204, 10, -4 }, { -4742, 10, -4 }, { 37046, 10, -4 }, { 3115, 10, -4 }, { -4638, 10, -4 }, { 7141, 10, -4 }, { 136047, 10, -4 }, { -53564, 10, -4 }, { 12623, 10, -4 }, { -1016, 10, -3 }, { 17593, 10, -4 }, { 93194, 10, -4 }, { 105999, 10, -4 }, { 47025, 10, -4 }, { -2263, 10, -3 }, { -1244, 10, -3 }, { 22429, 10, -4 }, { -53741, 10, -4 }, { -38228, 10, -4 }, { 138961, 10, -4 }, { 101259, 10, -4 }, { 7683, 10, -4 }, { -1192, 10, -4 }, { -60912, 10, -4 }, { -27051, 10, -4 }, { 63436, 10, -4 }, { 5211, 10, -3 }, { 100171, 10, -4 }, { 32427, 10, -4 }, { -10204, 10, -4 }, { 8728, 10, -4 }, { 4, 10, -4 }, { -58461, 10, -4 }, { -70533, 10, -4 }, { -5839, 10, -3 }, { -5156, 10, -4 }, { 47196, 10, -4 }, { 108236, 10, -4 }, { -80902, 10, -4 }, { -92057, 10, -4 }, { -84777, 10, -4 }, { -95185, 10, -4 }, { -3172, 10, -4 }, { 40992, 10, -4 }, { -72268, 10, -4 }, { -101393, 10, -4 }, { 1336, 10, -4 }, { -61521, 10, -4 }, { 52281, 10, -4 }, { 37196, 10, -4 }, { -102957, 10, -4 }, { 674, 10, -4 }, { -103808, 10, -4 }, { 147, 10, -3 }, { 10498, 10, -4 }, { -1146, 10, -2 }, { -256, 10, -4 }, { 10912, 10, -4 }, { -112293, 10, -4 }, { -108504, 10, -4 }, { 47367, 10, -4 }, { 32282, 10, -4 }, { -113498, 10, -4 }, { 18073, 10, -4 }, { -124568, 10, -4 }, { 37368, 10, -4 }, { 115213, 10, -4 }, { -116574, 10, -4 }, { -123491, 10, -4 }, { -113857, 10, -4 }, { -130249, 10, -4 }, { 27514, 10, -4 }, { 2137, 10, -3 }, { -140217, 10, -4 }, { -128818, 10, -4 }, { -145898, 10, -4 }, { -45279, 10, -4 }, { -21367, 10, -4 }, { -28292, 10, -4 }, { -34817, 10, -4 }, { -2659, 10, -3 }, { -20282, 10, -4 }, { -18307, 10, -4 }, { -51259, 10, -4 }, { 105304, 10, -4 }, { -49766, 10, -4 }, { 114312, 10, -4 }, { 122204, 10, -4 }, { 135358, 10, -4 }, { 130481, 10, -4 }, { 130481, 10, -4 }, { 135358, 10, -4 }, { 142035, 10, -4 }, { -53763, 10, -4 }, { -61054, 10, -4 }, { 142132, 10, -4 }, { -51063, 10, -4 }, { -63137, 10, -4 }, { -59971, 10, -4 }, { -51794, 10, -4 }, { -36882, 10, -4 }, { -35415, 10, -4 }, { 143466, 10, -4 }, { 150126, 10, -4 }, { -69936, 10, -4 }, { -75434, 10, -4 }, { -68603, 10, -4 }, { 145371, 10, -4 }, { -52568, 10, -4 }, { 155589, 10, -4 }, { 153815, 10, -4 }, { 145228, 10, -4 }, { 92518, 10, -4 }, { 81529, 10, -4 }, { -58932, 10, -4 }, { -50968, 10, -4 }, { -27303, 10, -4 }, { -17872, 10, -4 }, { 159029, 10, -4 }, { 165578, 10, -4 }, { 159748, 10, -4 }, { -52412, 10, -4 }, { -8691, 10, -4 }, { -1352, 10, -3 }, { 57233, 10, -4 }, { 56147, 10, -4 }, { -5195, 10, -4 }, { 146563, 10, -4 }, { 134833, 10, -4 }, { -52463, 10, -4 }, { -877, 10, -4 }, { -7426, 10, -4 }, { -55088, 10, -4 }, { -60923, 10, -4 }, { 4771, 10, -4 }, { 10435, 10, -4 }, { 3743, 10, -4 }, { -77883, 10, -4 }, { 5874, 10, -3 }, { 144419, 10, -4 }, { -51987, 10, -4 }, { -71323, 10, -4 }, { 9035, 10, -4 }, { 147, 10, -2 }, { 8008, 10, -4 }, { -67648, 10, -4 }, { -67164, 10, -4 }, { -58409, 10, -4 }, { -64876, 10, -4 }, { -72215, 10, -4 }, { -67418, 10, -4 }, { -3506, 10, -4 }, { -93859, 10, -4 }, { 5166, 10, -3 }, { 43953, 10, -4 }, { -1447, 10, -4 }, { -87037, 10, -4 }, { -13116, 10, -4 }, { -4506, 10, -4 }, { -98305, 10, -4 }, { 130836, 10, -4 }, { -41996, 10, -4 }, { -5869, 10, -4 }, { 1906, 10, -4 }, { 8893, 10, -4 }, { 3709, 10, -4 }, { 7393, 10, -4 }, { 136378, 10, -4 }, { 142202, 10, -4 }, { 122134, 10, -4 }, { -49985, 10, -4 }, { -54096, 10, -4 }, { -31928, 10, -4 }, { 29598, 10, -4 }, { -12395, 10, -4 }, { 23397, 10, -4 }, { -23437, 10, -4 }, { 95691, 10, -4 }, { 3371, 10, -4 }, { 47086, 10, -4 }, { -7158, 10, -4 }, { 30829, 10, -4 }, { 2339, 10, -3 }, { 16564, 10, -4 }, { -55431, 10, -4 }, { 104, 10, -1 }, { 107211, 10, -4 }, { 4022, 10, -4 }, { 82115, 10, -4 }, { 145, 10, -2 }, { -54946, 10, -4 }, { -6722, 10, -4 }, { -1476, 10, -4 }, { 5682, 10, -3 }, { 56899, 10, -4 }, { 97429, 10, -4 }, { 94218, 10, -4 }, { 30417, 10, -4 }, { 3071, 10, -3 }, { -4644, 10, -4 }, { -6253, 10, -4 }, { -71916, 10, -4 }, { 7946, 10, -4 }, { 14879, 10, -4 }, { 951, 10, -3 }, { -45896, 10, -4 }, { -5245, 10, -3 }, { -72223, 10, -4 }, { -76499, 10, -4 }, { -68844, 10, -4 }, { -56941, 10, -4 }, { -64471, 10, -4 }, { -63015, 10, -4 }, { 15051, 10, -3 }, { 152936, 10, -4 }, { 110977, 10, -4 }, { 114188, 10, -4 }, { -95959, 10, -4 }, { -81747, 10, -4 }, { -8466, 10, -3 }, { -102268, 10, -4 }, { 7034, 10, -4 }, { 1537, 10, -4 }, { -9274, 10, -4 }, { -107592, 10, -4 }, { -102576, 10, -4 }, { 7371, 10, -4 }, { -61331, 10, -4 }, { -55385, 10, -4 }, { -89266, 10, -4 }, { -13818, 10, -4 }, { 58481, 10, -4 }, { 34043, 10, -4 }, { 101473, 10, -4 }, { -106774, 10, -4 }, { -96758, 10, -4 }, { -101774, 10, -4 }, { 6527, 10, -4 }, { 3331, 10, -4 }, { 9502, 10, -4 }, { 7804, 10, -4 }, { -120202, 10, -4 }, { 12699, 10, -4 }, { 16848, 10, -4 }, { 9124, 10, -4 }, { 7444, 10, -4 }, { -118492, 10, -4 }, { -113476, 10, -4 }, { -116212, 10, -4 }, { 5052, 10, -3 }, { 26082, 10, -4 }, { -118982, 10, -4 }, { 12948, 10, -4 }, { -123002, 10, -4 }, { -130204, 10, -4 }, { 55055, 10, -4 }, { -12238, 10, -3 }, { -73252, 10, -4 }, { -129232, 10, -4 }, { -122182, 10, -4 }, { -107658, 10, -4 }, { -112674, 10, -4 }, { -131814, 10, -4 }, { -124613, 10, -4 }, { 25471, 10, -4 }, { 33368, 10, -4 }, { 27224, 10, -4 }, { 23415, 10, -4 }, { 15517, 10, -4 }, { 29558, 10, -4 }, { -138652, 10, -4 }, { -145853, 10, -4 }, { 119125, 10, -4 }, { 10845, 10, -3 }, { 35606, 10, -4 }, { 129366, 10, -4 }, { -124163, 10, -4 }, { -128011, 10, -4 }, { -147464, 10, -4 }, { -140262, 10, -4 }, { -142113, 10, -4 }, { -141703, 10, -4 }, { -159388, 10, -4 }, { -158523, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, aromatic, aromatic, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, aromatic, aromatic, wedge-up, wedge-up, wedge-up, aromatic, aromatic, wedge-up, wedge-up, aromatic, aromatic, wedge-up }, aid1 { 53, 53, 83, 87, 89, 90, 95, 98, 101, 105, 107, 113, 114, 114, 116, 120, 121, 121, 126, 128, 132, 134, 137, 140, 141, 142, 150, 151, 152, 154, 156, 158, 163, 175, 177, 177, 180, 182, 187, 189, 190, 192, 196, 201, 202, 203 }, aid2 { 124, 126, 217, 224, 225, 100, 233, 106, 242, 108, 254, 263, 121, 124, 127, 123, 126, 128, 132, 137, 139, 144, 139, 147, 302, 303, 315, 157, 161, 167, 170, 164, 171, 188, 189, 190, 186, 361, 198, 201, 202, 195, 205, 206, 206, 209 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, value ival 0 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 724, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 47 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 41 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 37 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371F07FFE00700000000000000000000000000162C58000306000 00000000005801F400001E04100800000D2CE5DE06BFCEF3C99200A80335F77C00828020B12220 09D9A1BE6C988A76FEC2D9B394700866F613D8D807BDDFE28EA000000000020000400000000004 0000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C134H208N38O38S6/c1-15-66(10)104-131(208)160-85(54- 173)119(196)147-69(13)107(184)146-70(14)108(185)153-80(45-63(4)5)109(186)143-5 2-99(180)149-89-58-212-211-57-88-111(188)145-51-98(179)148-79(38-39-101(182)18 3)114(191)158-86(55-174)120(197)162-92-61-215-213-59-90(161-121(198)87(56-175) 159-122(89)199)123(200)152-76(29-20-22-40-135)112(189)156-84(49-97(138)178)117 (194)150-77(30-21-23-41-136)115(192)167-103(65(8)9)130(207)165-91(60-214-216-6 2-93(126(203)169-104)164-128(205)95-33-26-44-172(95)133(210)106(68(12)17-3)170 -118(195)82(157-129(206)102(64(6)7)168-125(92)202)47-72-50-142-75-28-19-18-27- 74(72)75)124(201)154-81(46-71-34-36-73(176)37-35-71)116(193)151-78(31-24-42-14 1-134(139)140)113(190)155-83(48-96(137)177)110(187)144-53-100(181)166-105(67(1 1)16-2)132(209)171-43-25-32-94(171)127(204)163-88/h18-19,27-28,34-37,50,63-70, 76-95,102-106,142,173-176H,15-17,20-26,29-33,38-49,51-62,135-136H2,1-14H3,(H2, 137,177)(H2,138,178)(H,143,186)(H,144,187)(H,145,188)(H,146,184)(H,147,196)(H, 148,179)(H,149,180)(H,150,194)(H,151,193)(H,152,200)(H,153,185)(H,154,201)(H,1 55,190)(H,156,189)(H,157,206)(H,158,191)(H,159,199)(H,160,208)(H,161,198)(H,16 2,197)(H,163,204)(H,164,205)(H,165,207)(H,166,181)(H,167,192)(H,168,202)(H,169 ,203)(H,170,195)(H,182,183)(H4,139,140,141)/t66-,67-,68-,69-,70-,76-,77-,78-,7 9-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,102-,103-,1 04-,105-,106-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "OEDKDVKQFDPTHK-UBIDWWFKSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { -75, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 3150386955, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C134H208N38O38S6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 315170712, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC2CSSCC 3C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC( CSSCC(C(=O)N1)NC(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)C)CC6=CNC7=CC=CC=C 76)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N8CCCC8C(=O)N3)C(C)CC)CC (=O)N)CCCNC(=N)N)CC9=CC=C(C=C9)O)C(C)C)CCCCN)CC(=O)N)CCCCN)NC(=O)C(NC2=O)CO)CO )CCC(=O)O)CC(C)C)C)C)CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C @H](C(=O)NCC(=O)N[C@H]2CSSC[C@H]3C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]4CS SC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@ H](C(=O)N1)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC4=O)C(C)C )CC6=CNC7=CC=CC=C76)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(= O)N[C@H](C(=O)N8CCC[C@H]8C(=O)N3)[C@@H](C)CC)CC(=O)N)CCCNC(=N)N)CC9=CC=C(C=C9) O)C(C)C)CCCCN)CC(=O)N)CCCCN)NC(=O)[C@@H](NC2=O)CO)CO)CCC(=O)O)CC(C)C)C)C)CO" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 134, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 31493836, 10, -4 } } }, count { heavy-atom 216, atom-chiral 30, atom-chiral-def 30, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1000 } }