/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro is in gromacs-data 5.0.2-1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 | Methanol, equilibrated (24/9/2001 bgroot@gwdg.de)
648
1MeOH Me1 1 1.970 1.460 1.209 -0.8587 -0.1344 -0.0643
1MeOH O2 2 1.978 1.415 1.082 0.0623 -0.1787 0.0036
1MeOH H3 3 1.905 1.460 1.030 -0.5020 -0.9564 0.0997
2MeOH Me1 4 2.013 0.181 0.123 0.0317 0.4268 -0.0034
2MeOH O2 5 1.980 0.097 0.224 -0.8424 -0.0021 -0.6308
2MeOH H3 6 2.060 0.100 0.284 -0.7967 -0.7548 -0.6455
3MeOH Me1 7 2.008 0.409 0.498 -0.6920 0.4374 0.2455
3MeOH O2 8 2.109 0.460 0.422 -0.6105 0.1049 0.1322
3MeOH H3 9 2.170 0.506 0.486 -0.6959 -1.9809 1.8452
4MeOH Me1 10 1.856 1.779 1.151 -0.2574 0.2271 -0.0352
4MeOH O2 11 1.951 1.877 1.153 0.0214 -0.0482 0.2841
4MeOH H3 12 1.921 1.951 1.093 -1.3847 0.5959 1.7174
5MeOH Me1 13 0.508 0.359 0.891 -0.0490 0.3021 0.0161
5MeOH O2 14 0.545 0.379 1.021 -0.5176 -0.3680 0.2596
5MeOH H3 15 0.636 0.338 1.021 -0.3333 -0.0374 -1.4028
6MeOH Me1 16 1.940 1.228 0.656 0.4103 0.2855 -0.1664
6MeOH O2 17 1.941 1.334 0.571 -0.0045 0.0824 -0.4259
6MeOH H3 18 1.984 1.411 0.617 -0.6677 0.2026 0.0120
7MeOH Me1 19 2.320 0.469 2.090 -0.3362 0.0404 -0.0943
7MeOH O2 20 2.371 0.362 2.156 0.2488 0.4496 0.1211
7MeOH H3 21 2.430 0.399 2.228 -1.0658 1.2308 0.8565
8MeOH Me1 22 2.335 0.060 2.025 -0.2750 0.1052 0.4195
8MeOH O2 23 2.340 0.092 2.157 0.1898 0.5335 0.2998
8MeOH H3 24 2.338 0.192 2.162 -1.4250 0.4733 2.1386
9MeOH Me1 25 0.178 1.904 0.751 -0.4260 0.0275 0.3034
9MeOH O2 26 0.184 2.038 0.775 0.4418 -0.0296 0.4547
9MeOH H3 27 0.090 2.058 0.745 1.4539 1.5971 -1.9769
10MeOH Me1 28 1.228 1.664 0.799 0.2675 -0.1010 -0.0362
10MeOH O2 29 1.350 1.634 0.852 0.2305 0.0331 0.1217
10MeOH H3 30 1.384 1.560 0.794 1.7860 -1.1433 2.3779
11MeOH Me1 31 1.267 2.405 0.681 -0.1861 0.2017 -0.2268
11MeOH O2 32 1.176 2.309 0.710 -0.4185 0.3766 -0.3713
11MeOH H3 33 1.137 2.272 0.625 0.7564 -0.7378 -0.4501
12MeOH Me1 34 1.684 1.482 2.343 -0.0663 0.1099 -0.3340
12MeOH O2 35 1.740 1.564 2.250 -0.2011 0.1782 -0.3531
12MeOH H3 36 1.779 1.636 2.308 -0.0014 -0.2969 0.1070
13MeOH Me1 37 2.218 1.547 0.600 0.1682 -0.1011 0.4926
13MeOH O2 38 2.099 1.552 0.665 0.1005 0.0511 0.3555
13MeOH H3 39 2.126 1.562 0.761 3.0332 0.4593 -0.4169
14MeOH Me1 40 1.708 1.501 1.573 0.6670 -0.0405 -0.1978
14MeOH O2 41 1.681 1.633 1.591 -0.0453 -0.2342 0.1894
14MeOH H3 42 1.764 1.688 1.581 0.1230 -0.3713 0.7738
15MeOH Me1 43 2.274 1.693 2.091 0.5479 0.1996 -0.3715
15MeOH O2 44 2.361 1.649 1.996 0.1462 -0.5724 -0.3848
15MeOH H3 45 2.433 1.613 2.056 0.5413 1.5124 0.4627
16MeOH Me1 46 2.063 1.626 0.204 0.5106 0.4115 -0.1673
16MeOH O2 47 1.987 1.738 0.212 -0.1844 -0.0555 -0.1841
16MeOH H3 48 1.955 1.732 0.307 1.4336 -1.4412 0.3232
17MeOH Me1 49 1.776 0.963 1.670 -0.0540 0.2394 -0.1352
17MeOH O2 50 1.891 0.965 1.599 0.0600 0.2249 0.0502
17MeOH H3 51 1.960 1.003 1.661 1.6014 -0.9543 -0.8609
18MeOH Me1 52 1.780 2.219 1.798 0.1352 -0.1984 0.2420
18MeOH O2 53 1.785 2.207 1.933 0.1069 -0.2564 0.2373
18MeOH H3 54 1.876 2.168 1.950 1.0932 0.8340 -2.1079
19MeOH Me1 55 2.288 1.851 1.278 0.0138 0.4581 0.4594
19MeOH O2 56 2.235 1.969 1.237 0.4272 0.6358 0.4349
19MeOH H3 57 2.151 1.936 1.194 0.5065 -0.4387 1.0884
20MeOH Me1 58 0.342 2.428 0.256 0.0825 0.2399 -0.4746
20MeOH O2 59 0.329 2.294 0.274 -0.1395 0.3058 -0.1496
20MeOH H3 60 0.230 2.286 0.284 -0.1310 0.0473 -0.2725
21MeOH Me1 61 0.820 0.891 0.604 -0.0238 -0.0035 -0.1619
21MeOH O2 62 0.921 0.962 0.661 -0.2200 -0.2505 0.5004
21MeOH H3 63 1.007 0.915 0.640 0.8402 1.5907 0.4810
22MeOH Me1 64 1.472 0.507 0.475 -0.4313 0.4482 -0.1872
22MeOH O2 65 1.585 0.562 0.527 -0.1794 -0.0102 -0.2463
22MeOH H3 66 1.656 0.565 0.457 -0.9182 -2.3776 -1.1790
23MeOH Me1 67 2.191 2.166 0.712 -0.2325 -0.4519 1.1123
23MeOH O2 68 2.288 2.229 0.784 0.1566 -0.2979 0.4640
23MeOH H3 69 2.249 2.292 0.851 0.4463 1.3681 -0.8627
24MeOH Me1 70 0.198 1.338 0.188 -0.3016 0.4327 0.1024
24MeOH O2 71 0.233 1.302 0.314 -0.2279 -0.1845 -0.0926
24MeOH H3 72 0.229 1.203 0.327 1.4446 -0.1510 1.0734
25MeOH Me1 73 0.227 1.980 1.794 -0.0665 0.3080 -0.2313
25MeOH O2 74 0.212 1.889 1.894 0.2149 0.2076 -0.2819
25MeOH H3 75 0.237 1.942 1.976 0.6502 2.1602 -1.6128
26MeOH Me1 76 0.788 0.845 1.252 -0.2529 0.2522 -0.4109
26MeOH O2 77 0.921 0.821 1.246 -0.2152 0.2540 0.3867
26MeOH H3 78 0.964 0.869 1.323 -0.9276 -0.0414 0.9807
27MeOH Me1 79 1.644 2.046 1.454 0.1091 -0.2294 0.0884
27MeOH O2 80 1.604 2.172 1.486 0.8116 -0.3029 1.3228
27MeOH H3 81 1.517 2.188 1.440 1.1022 0.2976 0.9742
28MeOH Me1 82 0.733 1.194 2.167 0.2288 -0.3167 -0.4880
28MeOH O2 83 0.619 1.161 2.099 -0.1440 -0.2639 0.1014
28MeOH H3 84 0.549 1.111 2.151 -0.9432 1.7307 1.0328
29MeOH Me1 85 1.449 2.278 1.793 0.3585 -0.2127 0.6995
29MeOH O2 86 1.426 2.408 1.827 -0.0286 0.0573 -0.5554
29MeOH H3 87 1.360 2.408 1.902 -0.4348 1.7370 -0.8644
30MeOH Me1 88 0.297 1.120 1.209 -0.3933 0.2406 0.2245
30MeOH O2 89 0.207 1.029 1.163 0.3626 -0.2139 -0.4067
30MeOH H3 90 0.263 0.948 1.150 0.3812 -0.2498 -0.1086
31MeOH Me1 91 2.116 0.424 0.907 0.1111 0.3148 -0.3858
31MeOH O2 92 2.225 0.505 0.898 0.1782 0.1951 -0.6229
31MeOH H3 93 2.198 0.590 0.943 2.7918 1.1689 -0.7198
32MeOH Me1 94 1.520 0.131 0.962 -0.2024 0.2521 -0.1930
32MeOH O2 95 1.567 0.237 0.891 0.1544 -0.0329 -0.3847
32MeOH H3 96 1.527 0.319 0.932 -0.0180 -0.5678 0.5548
33MeOH Me1 97 1.729 1.833 1.907 0.5668 -0.5830 0.0348
33MeOH O2 98 1.630 1.923 1.935 0.6307 -0.5990 0.3113
33MeOH H3 99 1.671 2.012 1.918 0.8913 -1.2855 -3.7028
34MeOH Me1 100 1.507 1.225 2.231 -0.7013 -0.0845 0.7610
34MeOH O2 101 1.537 1.101 2.184 -0.2399 0.3854 -0.2046
34MeOH H3 102 1.475 1.038 2.230 -0.5802 0.7751 -0.1310
35MeOH Me1 103 0.167 0.377 0.985 -0.4659 0.5194 0.3990
35MeOH O2 104 0.117 0.469 0.898 -0.2451 0.0680 -0.2111
35MeOH H3 105 0.022 0.483 0.925 0.8422 3.4153 2.6450
36MeOH Me1 106 1.704 0.975 1.270 0.7924 -0.2346 -0.5013
36MeOH O2 107 1.806 0.894 1.308 0.8006 -0.2977 -0.6577
36MeOH H3 108 1.849 0.926 1.393 -0.2081 -0.6026 -0.0088
37MeOH Me1 109 0.579 1.363 0.618 -0.2447 -0.1355 0.5442
37MeOH O2 110 0.556 1.235 0.576 -0.0369 -0.1078 0.3461
37MeOH H3 111 0.563 1.227 0.477 -3.5954 1.4499 -0.1944
38MeOH Me1 112 0.019 1.320 1.914 0.0363 1.1462 -0.4691
38MeOH O2 113 0.130 1.289 1.842 0.0321 -0.5610 0.2285
38MeOH H3 114 0.118 1.345 1.761 -0.1406 1.9003 1.8491
39MeOH Me1 115 2.000 1.153 2.032 0.0737 0.2985 0.0223
39MeOH O2 116 1.992 1.020 2.010 0.5192 0.3558 -0.4973
39MeOH H3 117 1.899 0.998 2.039 0.6946 1.6987 1.1853
40MeOH Me1 118 2.159 0.859 -0.075 0.9695 -0.7750 -0.0948
40MeOH O2 119 2.242 0.777 -0.005 0.6878 -0.5633 0.5016
40MeOH H3 120 2.199 0.750 0.080 -0.0200 -1.1423 -0.0354
41MeOH Me1 121 1.022 2.305 2.409 0.2767 0.1496 -0.2236
41MeOH O2 122 0.966 2.235 2.306 0.4900 0.1860 -0.3642
41MeOH H3 123 0.976 2.137 2.322 2.5960 0.5152 0.6906
42MeOH Me1 124 0.299 0.659 2.276 -0.3753 -1.0975 0.3979
42MeOH O2 125 0.194 0.617 2.200 -0.7668 -0.1855 0.4218
42MeOH H3 126 0.166 0.695 2.145 -2.3706 1.3259 3.1148
43MeOH Me1 127 1.165 0.390 0.624 -0.0344 0.1434 0.0595
43MeOH O2 128 1.168 0.510 0.687 -0.0395 0.2304 -0.1096
43MeOH H3 129 1.095 0.506 0.755 -1.2159 0.5597 -1.2867
44MeOH Me1 130 2.344 2.043 2.057 -0.3507 -0.0199 0.2955
44MeOH O2 131 2.248 2.083 2.144 0.0147 0.6644 0.3893
44MeOH H3 132 2.273 2.044 2.232 0.9024 -0.7241 -0.4475
45MeOH Me1 133 1.750 1.956 0.261 0.0517 -0.1290 -0.6556
45MeOH O2 134 1.661 2.045 0.211 -0.3207 0.2656 0.6691
45MeOH H3 135 1.690 2.140 0.225 0.3103 -0.2129 2.9849
46MeOH Me1 136 1.717 2.301 0.080 0.1761 0.2418 -0.1330
46MeOH O2 137 1.750 2.328 0.209 -0.5240 -0.5406 0.2116
46MeOH H3 138 1.835 2.379 0.206 -1.6218 1.3602 -0.0233
47MeOH Me1 139 2.430 2.225 1.377 1.0337 -0.5803 0.2207
47MeOH O2 140 2.382 2.108 1.428 -0.5482 0.0378 0.1917
47MeOH H3 141 2.343 2.041 1.366 -0.6256 -0.5648 0.8808
48MeOH Me1 142 1.421 0.774 1.231 0.2517 -0.3350 -0.0262
48MeOH O2 143 1.433 0.642 1.263 -0.4469 -0.2500 0.6018
48MeOH H3 144 1.488 0.641 1.347 1.2421 -0.8993 -0.4618
49MeOH Me1 145 0.236 1.730 0.337 0.0813 0.2936 0.2518
49MeOH O2 146 0.148 1.713 0.440 -0.3835 -0.1897 -0.2256
49MeOH H3 147 0.193 1.650 0.503 -0.3261 0.9450 0.8872
50MeOH Me1 148 1.170 1.681 2.154 -0.3657 -0.3017 -0.3483
50MeOH O2 149 1.219 1.575 2.224 -0.3532 0.0081 0.1144
50MeOH H3 150 1.307 1.551 2.185 -0.7697 0.5278 -1.1983
51MeOH Me1 151 0.298 1.580 1.721 -0.1572 -0.1063 -0.6613
51MeOH O2 152 0.273 1.616 1.850 -0.0275 0.0079 -0.6681
51MeOH H3 153 0.241 1.711 1.849 2.3111 0.8729 0.4238
52MeOH Me1 154 1.106 1.149 1.236 0.2077 0.3855 -0.9390
52MeOH O2 155 1.196 1.049 1.252 0.1432 0.5319 0.4319
52MeOH H3 156 1.178 1.012 1.343 0.6743 -0.5171 0.1302
53MeOH Me1 157 0.995 1.855 0.077 -0.0335 0.2503 0.0711
53MeOH O2 158 0.945 1.974 0.035 0.3679 0.2867 -0.2958
53MeOH H3 159 0.861 1.955 -0.016 0.7703 -1.1596 -0.4708
54MeOH Me1 160 2.301 0.189 0.362 0.2893 0.1643 0.5352
54MeOH O2 161 2.194 0.111 0.395 0.1060 0.4414 0.5947
54MeOH H3 162 2.195 0.106 0.495 3.8006 -2.5198 0.6359
55MeOH Me1 163 2.256 1.273 0.847 -0.1460 0.5589 -1.3378
55MeOH O2 164 2.342 1.190 0.782 0.2126 0.2208 -0.4354
55MeOH H3 165 2.376 1.114 0.838 2.8099 2.1497 0.8400
56MeOH Me1 166 0.671 0.403 0.528 0.0373 -0.3440 -0.3841
56MeOH O2 167 0.618 0.297 0.595 -0.3167 0.0230 -0.0854
56MeOH H3 168 0.670 0.213 0.578 -0.0332 0.2545 -0.3722
57MeOH Me1 169 2.320 0.704 0.660 -0.9768 0.3367 -0.5596
57MeOH O2 170 2.248 0.591 0.637 -0.2922 -0.1447 -0.3875
57MeOH H3 171 2.224 0.553 0.727 0.4954 -0.9586 -0.5116
58MeOH Me1 172 1.000 0.058 0.360 -0.1173 -0.5562 -0.4142
58MeOH O2 173 1.078 0.153 0.302 -0.4299 0.1229 0.2654
58MeOH H3 174 1.132 0.104 0.234 -0.8296 2.1714 -1.6498
59MeOH Me1 175 0.980 0.974 1.589 0.1786 0.4545 -0.2515
59MeOH O2 176 1.049 0.923 1.484 0.4501 0.2748 0.0125
59MeOH H3 177 1.115 0.861 1.526 1.0296 -0.9713 -2.5723
60MeOH Me1 178 0.482 1.738 1.375 0.4606 0.8400 0.3721
60MeOH O2 179 0.424 1.634 1.439 -0.1539 0.5176 -0.6878
60MeOH H3 180 0.402 1.575 1.361 -0.0515 2.6784 -2.4433
61MeOH Me1 181 0.880 1.536 2.018 -0.5338 0.5391 -0.4314
61MeOH O2 182 0.809 1.546 2.134 -0.5246 0.3118 -0.4072
61MeOH H3 183 0.713 1.544 2.106 0.0646 -0.1228 -2.5923
62MeOH Me1 184 1.686 1.332 0.350 0.5268 0.3266 -0.1011
62MeOH O2 185 1.683 1.403 0.466 0.2173 0.4205 -0.1666
62MeOH H3 186 1.775 1.407 0.504 0.1075 -0.1035 0.1671
63MeOH Me1 187 2.283 1.950 0.483 0.0603 0.1812 -0.3452
63MeOH O2 188 2.413 1.973 0.449 -0.0384 0.6564 -0.4088
63MeOH H3 189 2.457 1.883 0.450 -0.1799 0.5724 1.4229
64MeOH Me1 190 0.644 2.246 2.134 -0.2773 0.0624 0.3307
64MeOH O2 191 0.579 2.153 2.209 0.0243 0.0291 0.5506
64MeOH H3 192 0.557 2.203 2.293 0.5530 2.2785 -0.5710
65MeOH Me1 193 0.621 2.130 0.139 -0.0292 -0.5680 0.0052
65MeOH O2 194 0.536 2.213 0.073 0.2803 -0.2035 0.0655
65MeOH H3 195 0.475 2.241 0.147 1.6364 1.5521 0.6208
66MeOH Me1 196 1.681 0.537 0.175 0.2433 0.2451 0.1136
66MeOH O2 197 1.740 0.441 0.251 0.4050 0.1405 -0.1445
66MeOH H3 198 1.814 0.399 0.197 -0.5206 -1.9320 0.1376
67MeOH Me1 199 0.762 2.263 1.336 -0.5494 0.0893 -0.2533
67MeOH O2 200 0.690 2.218 1.230 -0.6138 0.0128 -0.1768
67MeOH H3 201 0.752 2.222 1.152 1.2939 -0.8405 1.2171
68MeOH Me1 202 1.284 1.244 0.351 0.1061 0.0480 -0.0059
68MeOH O2 203 1.381 1.172 0.413 -0.0399 0.1583 0.3530
68MeOH H3 204 1.413 1.236 0.483 -0.9704 2.3313 -1.0898
69MeOH Me1 205 0.701 1.151 1.763 -1.2071 0.2461 0.2195
69MeOH O2 206 0.772 1.220 1.856 0.8459 -0.5329 -0.7049
69MeOH H3 207 0.705 1.222 1.931 -0.7924 -2.4901 -2.0320
70MeOH Me1 208 1.774 0.486 0.789 0.0644 -0.0362 0.0296
70MeOH O2 209 1.800 0.365 0.844 0.3059 0.0761 0.1661
70MeOH H3 210 1.712 0.317 0.838 0.3491 -0.0571 0.5860
71MeOH Me1 211 1.724 0.180 1.815 -0.3641 -0.3175 0.0389
71MeOH O2 212 1.616 0.216 1.742 -0.7490 -0.1597 0.6768
71MeOH H3 213 1.545 0.152 1.771 -0.4631 -0.7019 0.1984
72MeOH Me1 214 0.676 0.918 0.197 -0.1892 -0.0935 0.8748
72MeOH O2 215 0.742 0.802 0.221 0.1424 -0.0166 0.3500
72MeOH H3 216 0.678 0.746 0.275 0.8866 0.4910 1.8215
73MeOH Me1 217 1.838 1.945 2.273 -0.5053 -0.4109 0.6390
73MeOH O2 218 1.860 1.828 2.338 0.2777 -0.6484 -0.0339
73MeOH H3 219 1.929 1.853 2.406 2.0678 0.5446 -2.1615
74MeOH Me1 220 0.090 0.232 1.525 1.3019 0.0287 0.0814
74MeOH O2 221 0.121 0.328 1.433 -0.0650 0.5745 0.1562
74MeOH H3 222 0.193 0.291 1.374 1.7843 2.1083 1.3307
75MeOH Me1 223 2.012 0.708 1.872 -0.1307 -0.6032 0.2553
75MeOH O2 224 2.127 0.671 1.934 0.0153 -0.3773 0.1218
75MeOH H3 225 2.136 0.725 2.018 -0.3514 0.3119 -0.2774
76MeOH Me1 226 2.278 1.112 0.449 0.2105 -0.5557 0.0747
76MeOH O2 227 2.323 1.227 0.506 -0.1111 -0.4541 0.1227
76MeOH H3 228 2.329 1.220 0.606 1.6401 0.6104 0.1246
77MeOH Me1 229 1.950 1.563 2.003 -0.0305 0.4879 -0.2251
77MeOH O2 230 1.920 1.485 1.896 -0.4652 -0.0136 0.2564
77MeOH H3 231 1.942 1.528 1.808 0.3830 0.0538 0.4959
78MeOH Me1 232 1.062 0.060 1.364 -0.5494 -0.1208 0.1934
78MeOH O2 233 0.988 0.174 1.366 0.2291 0.4089 -0.5840
78MeOH H3 234 1.001 0.225 1.281 0.1926 1.8141 0.2115
79MeOH Me1 235 2.200 0.467 0.054 0.3072 -0.3336 -0.1175
79MeOH O2 236 2.265 0.426 0.166 0.4488 -0.0159 -0.0859
79MeOH H3 237 2.205 0.454 0.241 0.7534 -1.4203 0.7231
80MeOH Me1 238 2.277 1.115 1.283 0.2071 0.4302 -0.1301
80MeOH O2 239 2.360 1.014 1.320 -0.1143 -0.0104 -0.6030
80MeOH H3 240 2.437 1.021 1.255 2.5709 -1.3143 2.1992
81MeOH Me1 241 1.012 1.470 0.036 0.2876 -0.2177 0.0578
81MeOH O2 242 0.876 1.460 0.038 0.3000 -0.3591 0.1989
81MeOH H3 243 0.839 1.456 -0.055 -2.8039 -1.7587 1.3586
82MeOH Me1 244 0.238 1.409 0.706 -0.4587 -0.1155 -0.0083
82MeOH O2 245 0.250 1.487 0.596 0.1980 -0.2909 -0.0593
82MeOH H3 246 0.205 1.429 0.528 1.0416 0.5788 -1.4160
83MeOH Me1 247 0.137 0.654 1.294 -0.5147 0.3443 -0.1192
83MeOH O2 248 0.239 0.743 1.277 -0.0622 -0.2475 -0.5835
83MeOH H3 249 0.321 0.687 1.280 -1.0784 -1.9661 -2.4457
84MeOH Me1 250 0.917 0.452 0.258 0.1019 -0.0155 0.3452
84MeOH O2 251 1.013 0.432 0.353 0.2086 -0.1349 0.2102
84MeOH H3 252 1.028 0.333 0.359 1.2262 0.0688 1.2768
85MeOH Me1 253 0.933 0.144 0.785 -0.1290 0.0990 0.3245
85MeOH O2 254 0.837 0.048 0.786 -0.1079 0.0804 0.4996
85MeOH H3 255 0.798 0.046 0.694 0.0306 -2.0789 0.4382
86MeOH Me1 256 0.834 0.446 1.781 -0.5980 0.7283 0.4075
86MeOH O2 257 0.945 0.486 1.847 0.1080 -0.1920 -0.2061
86MeOH H3 258 0.983 0.403 1.886 -1.2729 -0.2957 0.9950
87MeOH Me1 259 0.737 2.090 1.746 0.1281 0.2370 0.5407
87MeOH O2 260 0.773 2.216 1.711 0.4620 0.1859 0.6951
87MeOH H3 261 0.867 2.205 1.680 1.0907 0.8849 2.2325
88MeOH Me1 262 1.054 0.564 2.154 -0.2186 0.0035 0.4414
88MeOH O2 263 1.014 0.542 2.283 -0.4813 -0.4186 0.2917
88MeOH H3 264 0.953 0.619 2.302 0.9741 1.1484 -0.9719
89MeOH Me1 265 2.406 1.190 2.290 -0.5532 -0.4958 -0.1742
89MeOH O2 266 2.308 1.281 2.267 -0.1609 0.0941 0.4545
89MeOH H3 267 2.222 1.235 2.288 0.9393 -3.0271 -1.3403
90MeOH Me1 268 2.355 1.703 1.652 -1.0461 0.0724 -0.5051
90MeOH O2 269 2.295 1.636 1.753 -0.0353 0.1227 0.1429
90MeOH H3 270 2.347 1.642 1.838 0.6801 1.2160 -0.3579
91MeOH Me1 271 2.245 1.050 1.729 -0.4954 -0.3538 -0.1756
91MeOH O2 272 2.119 1.005 1.754 -0.5665 0.1019 0.3060
91MeOH H3 273 2.106 1.001 1.853 -2.3375 -0.9400 0.0746
92MeOH Me1 274 1.347 2.091 0.983 -0.0943 -0.0814 -0.2922
92MeOH O2 275 1.389 2.211 0.935 -0.1881 0.2375 0.4159
92MeOH H3 276 1.331 2.229 0.856 -1.3942 1.2592 1.4705
93MeOH Me1 277 1.523 1.213 1.132 0.5716 -0.3748 -0.2201
93MeOH O2 278 1.440 1.179 1.235 0.3462 0.3240 -0.1682
93MeOH H3 279 1.368 1.112 1.219 -0.3622 0.2571 2.6865
94MeOH Me1 280 1.080 0.895 0.959 -0.1768 -0.2079 0.4070
94MeOH O2 281 1.207 0.943 0.971 0.0429 -0.6769 -0.0274
94MeOH H3 282 1.212 0.967 1.068 0.2384 -1.2614 0.1128
95MeOH Me1 283 0.796 1.526 1.483 -0.3094 -0.1535 -0.4213
95MeOH O2 284 0.715 1.445 1.556 -0.2960 -0.1318 -0.3834
95MeOH H3 285 0.740 1.460 1.651 -1.1669 1.0950 -0.3286
96MeOH Me1 286 0.183 0.322 0.087 0.1458 -0.3933 0.1463
96MeOH O2 287 0.137 0.381 0.201 -0.4107 0.4096 -0.4815
96MeOH H3 288 0.038 0.387 0.192 -0.7035 1.6556 2.5948
97MeOH Me1 289 0.884 0.546 0.904 -0.3462 0.6091 -0.1846
97MeOH O2 290 1.006 0.558 0.964 -0.0420 -0.5064 -0.5478
97MeOH H3 291 0.989 0.583 1.059 -1.1110 -0.5036 -0.7258
98MeOH Me1 292 0.497 0.514 0.229 0.3537 -0.1737 -0.0158
98MeOH O2 293 0.523 0.632 0.291 -0.1369 0.0961 -0.3185
98MeOH H3 294 0.483 0.625 0.382 1.1397 -0.3540 0.2405
99MeOH Me1 295 1.763 1.073 0.111 -0.2158 -0.0485 0.1433
99MeOH O2 296 1.825 1.127 0.003 -0.0890 0.0165 0.2493
99MeOH H3 297 1.761 1.136 -0.073 1.2197 -0.5700 -0.9664
100MeOH Me1 298 2.005 0.117 0.700 0.0184 -0.0929 0.3977
100MeOH O2 299 2.140 0.112 0.689 0.0068 0.0981 0.1756
100MeOH H3 300 2.174 0.109 0.783 0.1881 -0.4603 0.0927
101MeOH Me1 301 0.833 0.803 1.917 0.0723 0.3143 -0.2116
101MeOH O2 302 0.956 0.779 1.864 0.1041 -0.1674 0.0777
101MeOH H3 303 0.979 0.685 1.838 0.8620 -0.1850 0.7716
102MeOH Me1 304 0.408 0.469 1.533 0.5067 -0.6167 0.7578
102MeOH O2 305 0.407 0.371 1.627 -0.3914 -0.6644 0.7044
102MeOH H3 306 0.381 0.287 1.578 2.0531 -0.0729 -1.9045
103MeOH Me1 307 0.714 1.172 1.315 -0.4604 -0.3607 -0.6958
103MeOH O2 308 0.659 1.294 1.342 0.2495 -0.1990 0.0475
103MeOH H3 309 0.693 1.329 1.430 -0.6129 -1.0463 0.7434
104MeOH Me1 310 0.913 1.612 0.550 -0.3902 0.1525 0.2641
104MeOH O2 311 0.851 1.720 0.496 0.3366 0.3264 -0.2291
104MeOH H3 312 0.831 1.696 0.402 1.5871 0.9408 -0.6819
105MeOH Me1 313 0.917 1.879 1.415 0.3580 0.1009 -0.1035
105MeOH O2 314 0.987 1.987 1.372 0.1892 0.1937 -0.1405
105MeOH H3 315 1.064 1.948 1.323 0.7404 0.4738 0.4896
106MeOH Me1 316 1.908 0.486 2.141 -0.3138 0.6715 0.3285
106MeOH O2 317 1.855 0.440 2.257 -0.0360 -0.3470 0.0665
106MeOH H3 318 1.756 0.427 2.252 -0.0064 -1.0627 0.9781
107MeOH Me1 319 2.333 1.847 0.071 0.3493 -0.5394 -1.0292
107MeOH O2 320 2.299 1.953 -0.007 0.6059 0.3116 0.0091
107MeOH H3 321 2.211 1.975 0.034 0.8149 0.7739 0.2229
108MeOH Me1 322 0.464 1.446 1.126 -0.5576 0.5264 -0.4131
108MeOH O2 323 0.404 1.433 1.247 0.1887 -0.2184 -0.1136
108MeOH H3 324 0.461 1.367 1.296 3.1968 1.4045 -1.1623
109MeOH Me1 325 1.088 2.099 0.373 0.3922 -0.0026 0.2549
109MeOH O2 326 1.074 2.149 0.499 -0.2983 0.2338 0.0888
109MeOH H3 327 1.045 2.064 0.543 0.3024 1.1462 2.3470
110MeOH Me1 328 1.811 2.092 0.591 0.5450 -0.1956 -0.0505
110MeOH O2 329 1.860 2.185 0.678 -0.4815 0.5937 -0.2948
110MeOH H3 330 1.797 2.262 0.671 0.5054 1.3869 -0.6944
111MeOH Me1 331 1.296 1.946 1.357 0.0867 -0.0692 0.0950
111MeOH O2 332 1.217 1.914 1.251 0.5520 0.1472 -0.3211
111MeOH H3 333 1.277 1.855 1.196 0.1405 -0.3949 -0.1923
112MeOH Me1 334 0.646 0.122 1.566 0.6075 -0.1444 -0.5253
112MeOH O2 335 0.672 0.077 1.691 0.3633 0.5477 -0.2213
112MeOH H3 336 0.698 -0.020 1.697 -0.1285 0.4804 2.0486
113MeOH Me1 337 0.515 0.175 -0.014 0.0296 -0.1642 -0.8358
113MeOH O2 338 0.604 0.261 0.043 -0.3724 -0.2549 -0.0620
113MeOH H3 339 0.612 0.339 -0.018 0.9041 -2.6964 -3.3403
114MeOH Me1 340 1.778 1.695 0.503 -0.0721 0.5259 0.5849
114MeOH O2 341 1.910 1.718 0.486 0.0694 -0.2783 0.5496
114MeOH H3 342 1.967 1.696 0.566 -0.1472 2.6183 1.6407
115MeOH Me1 343 0.387 0.098 0.692 0.0683 0.0470 0.4091
115MeOH O2 344 0.430 0.039 0.577 0.0153 -0.4587 0.6495
115MeOH H3 345 0.384 -0.048 0.562 1.7069 -1.4298 0.7467
116MeOH Me1 346 0.145 2.018 1.093 0.1873 -0.2254 -0.2254
116MeOH O2 347 0.250 1.932 1.095 0.5133 0.1729 -0.0797
116MeOH H3 348 0.331 1.989 1.108 1.1922 -0.3616 -1.6915
117MeOH Me1 349 1.386 0.103 0.121 -0.0951 -0.5465 -0.0700
117MeOH O2 350 1.294 0.016 0.171 -0.7968 0.3598 0.2256
117MeOH H3 351 1.346 -0.069 0.166 -0.7783 0.4552 -1.7236
118MeOH Me1 352 1.143 1.303 0.931 0.1652 -0.0341 -0.6022
118MeOH O2 353 1.015 1.344 0.911 -0.0848 -0.4233 0.1881
118MeOH H3 354 0.953 1.268 0.894 -0.3683 0.0014 -0.7126
119MeOH Me1 355 2.026 2.338 2.241 0.0505 -0.3130 -0.3936
119MeOH O2 356 2.063 2.217 2.292 0.3372 0.1332 0.4678
119MeOH H3 357 2.127 2.175 2.227 0.4644 -1.1921 1.4023
120MeOH Me1 358 1.972 2.391 1.506 0.2291 0.2049 0.1417
120MeOH O2 359 1.991 2.371 1.639 0.1606 0.8171 0.2503
120MeOH H3 360 2.072 2.313 1.633 0.7553 1.7558 -2.8759
121MeOH Me1 361 0.213 0.909 1.638 0.2282 -0.5358 0.0102
121MeOH O2 362 0.311 0.931 1.546 -0.0757 -0.4457 -0.2914
121MeOH H3 363 0.266 0.893 1.466 0.8203 -0.5436 -0.7607
122MeOH Me1 364 1.586 0.289 2.155 0.6839 0.0942 -0.1655
122MeOH O2 365 1.584 0.425 2.155 -0.4064 0.0843 0.1547
122MeOH H3 366 1.533 0.443 2.070 3.1407 0.4781 -2.1044
123MeOH Me1 367 2.147 0.766 1.497 -0.5815 -0.0847 -0.1936
123MeOH O2 368 2.282 0.765 1.481 -0.5989 0.4177 -0.3722
123MeOH H3 369 2.313 0.817 1.401 -0.8715 -3.3059 -3.1916
124MeOH Me1 370 -0.010 0.876 0.984 -0.3801 0.4892 0.0499
124MeOH O2 371 0.036 0.998 0.945 -0.1844 0.1683 -0.7482
124MeOH H3 372 0.105 1.006 1.017 -0.6070 -1.2677 -0.1430
125MeOH Me1 373 0.978 0.137 1.827 -0.4930 -0.1264 0.5252
125MeOH O2 374 1.056 0.218 1.903 0.0166 -0.3531 0.2517
125MeOH H3 375 1.122 0.155 1.945 1.0631 0.7378 0.3009
126MeOH Me1 376 1.996 0.869 0.836 -0.2853 -0.2772 -0.5522
126MeOH O2 377 2.029 0.749 0.891 -0.1832 0.1941 0.4386
126MeOH H3 378 1.958 0.728 0.958 -0.2061 3.1495 1.4953
127MeOH Me1 379 1.776 1.519 0.831 0.2366 0.1909 -0.6067
127MeOH O2 380 1.716 1.596 0.925 -0.0386 0.1435 -0.7428
127MeOH H3 381 1.671 1.664 0.868 -1.1916 0.0687 0.0515
128MeOH Me1 382 0.279 0.060 1.892 -0.5475 0.0313 0.0387
128MeOH O2 383 0.212 0.024 1.779 -0.2014 0.4671 -0.3073
128MeOH H3 384 0.279 -0.030 1.728 -1.3903 -2.1876 0.7471
129MeOH Me1 385 1.464 1.814 2.250 0.0194 0.3091 0.5895
129MeOH O2 386 1.518 1.792 2.373 0.3502 -0.4876 0.3066
129MeOH H3 387 1.613 1.825 2.373 0.3305 -0.4287 -0.0448
130MeOH Me1 388 0.585 1.296 0.172 0.4433 -0.2827 -0.2110
130MeOH O2 389 0.555 1.340 0.297 -0.0471 0.0764 -0.4529
130MeOH H3 390 0.460 1.369 0.300 -0.4344 -1.2307 0.8896
131MeOH Me1 391 0.377 0.111 1.251 0.0190 -0.6436 0.0179
131MeOH O2 392 0.349 0.241 1.279 0.5210 -0.4669 -0.2844
131MeOH H3 393 0.382 0.301 1.206 -0.1456 0.6377 0.2856
132MeOH Me1 394 1.382 1.977 0.522 0.1562 0.3898 -0.0080
132MeOH O2 395 1.449 1.859 0.519 0.0205 0.3058 0.2736
132MeOH H3 396 1.455 1.832 0.423 1.2333 -0.6010 0.5694
133MeOH Me1 397 0.470 1.797 0.856 0.7274 0.3257 -0.2147
133MeOH O2 398 0.383 1.755 0.953 0.4931 0.5655 -0.3203
133MeOH H3 399 0.342 1.833 0.999 -0.0538 -0.5467 1.1295
134MeOH Me1 400 1.511 2.220 2.127 0.1961 -0.0408 -0.5465
134MeOH O2 401 1.632 2.276 2.151 -0.0278 0.4433 -0.5506
134MeOH H3 402 1.688 2.264 2.068 0.9613 -1.3690 0.3273
135MeOH Me1 403 1.378 0.525 0.914 -0.5884 0.1249 0.5719
135MeOH O2 404 1.437 0.466 1.021 -0.1328 -0.3960 0.0370
135MeOH H3 405 1.467 0.529 1.092 0.9192 -0.4527 -0.3396
136MeOH Me1 406 1.135 0.226 1.024 0.8745 0.5422 -0.0407
136MeOH O2 407 1.058 0.281 1.121 0.8019 0.3530 0.0091
136MeOH H3 408 1.101 0.369 1.144 0.8517 0.5712 -0.8678
137MeOH Me1 409 0.398 0.649 0.686 0.6729 0.2612 0.5299
137MeOH O2 410 0.430 0.600 0.563 -0.4053 0.1997 0.2642
137MeOH H3 411 0.378 0.516 0.548 0.9769 -0.6951 0.3639
138MeOH Me1 412 1.783 2.163 1.001 -0.5221 -0.5541 -0.1068
138MeOH O2 413 1.873 2.074 0.949 0.3553 0.3511 -0.1698
138MeOH H3 414 1.899 2.113 0.861 1.1659 -1.7061 -0.8959
139MeOH Me1 415 0.063 1.438 1.409 -0.4008 0.4793 0.2107
139MeOH O2 416 0.116 1.495 1.298 0.2436 -0.1525 0.1853
139MeOH H3 417 0.207 1.456 1.289 0.1434 -0.2467 -0.4483
140MeOH Me1 418 1.781 0.558 1.101 -0.2491 0.1906 -0.1668
140MeOH O2 419 1.829 0.684 1.086 -0.4132 0.2749 0.0229
140MeOH H3 420 1.797 0.738 1.164 -1.0853 -0.8362 0.5294
141MeOH Me1 421 0.379 2.039 0.512 -0.0832 0.3322 -0.1532
141MeOH O2 422 0.464 2.138 0.474 0.0564 0.3229 0.1341
141MeOH H3 423 0.435 2.182 0.390 1.2100 -0.0949 -0.5011
142MeOH Me1 424 0.352 1.022 2.268 0.3606 0.0837 0.1775
142MeOH O2 425 0.448 1.028 2.365 0.1190 0.1835 0.4104
142MeOH H3 426 0.410 1.043 2.456 1.2838 3.4766 0.4935
143MeOH Me1 427 1.601 1.931 0.798 0.1869 0.2163 -0.3555
143MeOH O2 428 1.621 1.803 0.754 -0.2563 -0.0890 0.3135
143MeOH H3 429 1.549 1.775 0.691 0.9173 -0.1684 -1.0266
144MeOH Me1 430 2.181 0.807 0.331 -0.4071 0.0162 -0.0410
144MeOH O2 431 2.164 0.698 0.251 -0.0461 -0.0963 0.0372
144MeOH H3 432 2.122 0.637 0.318 -1.5794 0.4560 -0.3831
145MeOH Me1 433 1.549 0.829 0.879 -0.2942 -0.6937 -0.0164
145MeOH O2 434 1.486 0.916 0.963 0.3573 0.1105 -0.3527
145MeOH H3 435 1.392 0.908 0.932 -0.2949 -0.0965 1.5396
146MeOH Me1 436 0.782 1.592 1.030 -0.0580 -0.2596 -0.0470
146MeOH O2 437 0.814 1.543 0.907 0.7604 0.1062 0.0118
146MeOH H3 438 0.897 1.487 0.905 2.0603 1.9571 -1.2760
147MeOH Me1 439 1.328 2.069 0.054 -0.6300 0.1087 0.6307
147MeOH O2 440 1.397 2.135 0.151 -0.1219 -0.1599 0.4590
147MeOH H3 441 1.483 2.087 0.164 -0.2766 -0.8299 -0.8233
148MeOH Me1 442 0.760 2.294 0.513 -0.0662 -0.1956 -0.6945
148MeOH O2 443 0.700 2.414 0.533 -0.2261 -0.3518 -0.2469
148MeOH H3 444 0.600 2.405 0.540 -0.3670 0.9153 -0.4338
149MeOH Me1 445 2.256 2.260 1.753 -0.0614 -0.2329 -0.1305
149MeOH O2 446 2.203 2.207 1.639 -0.2792 0.1679 -0.2162
149MeOH H3 447 2.280 2.165 1.590 1.4924 1.7135 1.0616
150MeOH Me1 448 2.089 1.982 1.833 -0.2348 -0.4181 0.0703
150MeOH O2 449 2.035 2.049 1.939 0.2130 -0.1779 0.1475
150MeOH H3 450 2.113 2.068 1.998 1.2710 -0.5475 -1.0757
151MeOH Me1 451 1.073 2.129 2.007 -0.2968 -0.0595 0.7120
151MeOH O2 452 1.083 2.252 2.066 -0.1815 0.0602 0.4418
151MeOH H3 453 1.030 2.241 2.150 -1.0538 0.3259 -0.0637
152MeOH Me1 454 0.698 1.830 2.204 0.1123 -0.2126 -0.0225
152MeOH O2 455 0.727 1.944 2.273 -0.2678 -0.6452 0.8690
152MeOH H3 456 0.661 2.014 2.246 0.5817 -1.2037 -3.4736
153MeOH Me1 457 1.286 0.249 1.587 0.1094 -0.1323 -0.0823
153MeOH O2 458 1.341 0.129 1.557 0.1017 -0.3050 0.5928
153MeOH H3 459 1.374 0.085 1.641 -1.3227 -1.1410 0.7380
154MeOH Me1 460 1.119 1.239 2.165 -0.1314 0.0883 0.2803
154MeOH O2 461 1.139 1.345 2.081 0.2335 -0.1185 0.1056
154MeOH H3 462 1.152 1.431 2.130 1.3748 0.2090 -0.7293
155MeOH Me1 463 0.667 0.258 2.026 -0.7434 0.1779 -0.7048
155MeOH O2 464 0.576 0.341 2.085 -0.4680 0.2344 -0.3574
155MeOH H3 465 0.546 0.401 2.012 -0.2945 0.6798 -0.0653
156MeOH Me1 466 0.726 1.159 0.853 0.0572 0.0792 -0.4615
156MeOH O2 467 0.861 1.142 0.849 0.0181 -0.6387 0.8167
156MeOH H3 468 0.877 1.071 0.780 0.5776 0.2185 0.0352
157MeOH Me1 469 2.010 1.831 1.499 0.1831 0.0653 0.0509
157MeOH O2 470 1.975 1.730 1.583 0.2046 0.2571 0.2887
157MeOH H3 471 2.031 1.650 1.563 -1.0334 -1.2314 2.3951
158MeOH Me1 472 0.072 0.585 1.692 0.0625 -0.6708 -0.1169
158MeOH O2 473 0.066 0.673 1.796 0.1956 -0.3084 -0.4168
158MeOH H3 474 -0.031 0.695 1.802 0.1553 -0.2260 -1.2209
159MeOH Me1 475 2.030 0.418 1.475 0.2015 0.0204 0.0473
159MeOH O2 476 1.945 0.360 1.387 0.4533 0.1081 -0.2526
159MeOH H3 477 1.860 0.324 1.425 0.0042 -1.8637 -2.8479
160MeOH Me1 478 0.922 0.233 2.348 0.4041 0.5086 -0.3990
160MeOH O2 479 1.049 0.280 2.352 0.2601 0.8562 0.3046
160MeOH H3 480 1.049 0.369 2.305 -0.0713 -0.0600 -1.5216
161MeOH Me1 481 0.907 1.280 0.426 0.0025 -0.0308 0.1829
161MeOH O2 482 0.974 1.186 0.499 0.7524 0.2412 -0.1491
161MeOH H3 483 0.919 1.141 0.569 -0.9712 1.4561 -0.6515
162MeOH Me1 484 0.778 0.460 1.367 0.0899 0.2111 -0.3688
162MeOH O2 485 0.689 0.456 1.265 -0.4916 -0.1844 0.1404
162MeOH H3 486 0.724 0.389 1.200 0.7014 -1.0408 1.6095
163MeOH Me1 487 2.080 1.275 0.152 1.0283 0.5091 -0.6220
163MeOH O2 488 2.081 1.234 0.022 0.0559 0.4432 -0.6152
163MeOH H3 489 1.989 1.199 0.004 0.7298 -0.7929 -1.9245
164MeOH Me1 490 0.484 0.660 1.102 -0.4361 0.2889 0.0045
164MeOH O2 491 0.498 0.657 1.237 -0.3583 0.5363 0.0022
164MeOH H3 492 0.562 0.581 1.250 -3.5530 -2.4125 -0.0870
165MeOH Me1 493 0.247 2.127 2.214 0.2224 -0.3229 0.3148
165MeOH O2 494 0.330 2.070 2.122 0.3176 0.3711 -0.0356
165MeOH H3 495 0.423 2.090 2.153 0.4268 -0.1885 -0.0063
166MeOH Me1 496 0.636 0.769 1.568 -0.4670 -0.3992 0.1860
166MeOH O2 497 0.597 0.892 1.524 0.3157 -0.3165 -0.2980
166MeOH H3 498 0.498 0.893 1.514 0.2736 0.3655 0.1371
167MeOH Me1 499 1.469 1.343 0.704 0.8266 -0.1481 0.2468
167MeOH O2 500 1.492 1.475 0.682 -0.3322 0.0072 -0.1025
167MeOH H3 501 1.561 1.482 0.609 0.0759 0.2524 0.3085
168MeOH Me1 502 0.172 0.345 0.554 0.3016 0.2638 0.4384
168MeOH O2 503 0.254 0.412 0.468 0.1952 0.5183 0.5348
168MeOH H3 504 0.212 0.394 0.379 0.4155 0.1116 0.5096
169MeOH Me1 505 0.372 0.980 0.350 -0.8027 -0.8705 0.0105
169MeOH O2 506 0.307 1.035 0.244 -0.3526 -0.2521 0.0512
169MeOH H3 507 0.227 0.983 0.218 0.1246 -1.2475 0.5091
170MeOH Me1 508 1.404 2.336 1.259 0.2177 0.1603 -0.2236
170MeOH O2 509 1.390 2.294 1.388 0.0011 0.1591 -0.2477
170MeOH H3 510 1.348 2.364 1.445 1.1783 0.0567 0.7823
171MeOH Me1 511 1.344 0.885 0.246 -0.1342 -0.0335 -0.0552
171MeOH O2 512 1.415 0.786 0.184 -0.2493 -0.1173 -0.0540
171MeOH H3 513 1.366 0.700 0.196 0.7578 -1.4839 -4.1628
172MeOH Me1 514 1.579 0.242 1.377 0.0871 -0.4826 0.3405
172MeOH O2 515 1.682 0.264 1.464 -0.2735 0.0528 0.6316
172MeOH H3 516 1.652 0.232 1.553 -0.1833 3.3186 1.9871
173MeOH Me1 517 1.315 1.914 1.824 0.4703 -0.1252 -0.4618
173MeOH O2 518 1.370 2.010 1.904 0.1066 -0.0743 -0.2692
173MeOH H3 519 1.463 1.977 1.919 -0.3873 -1.1868 0.4663
174MeOH Me1 520 1.020 1.033 0.144 0.3359 0.2434 -0.8014
174MeOH O2 521 0.937 1.137 0.116 0.2613 0.3741 -0.1041
174MeOH H3 522 0.884 1.180 0.189 0.1828 -0.5549 0.4104
175MeOH Me1 523 1.341 1.678 0.264 -0.3940 0.1661 0.4322
175MeOH O2 524 1.420 1.788 0.251 -0.3031 0.0844 0.2993
175MeOH H3 525 1.435 1.798 0.152 -1.8434 0.1262 0.0487
176MeOH Me1 526 1.129 2.208 1.604 -0.4381 0.1693 -0.0126
176MeOH O2 527 1.003 2.165 1.579 -0.2280 -0.1283 -0.5688
176MeOH H3 528 1.003 2.124 1.488 1.9389 0.4524 -0.8799
177MeOH Me1 529 1.342 0.688 1.575 0.3878 -0.2235 0.0337
177MeOH O2 530 1.228 0.762 1.590 0.3521 -0.1371 -0.6154
177MeOH H3 531 1.244 0.795 1.683 -1.0459 -0.1105 -0.3671
178MeOH Me1 532 0.090 1.646 1.045 -0.1415 0.0759 0.7673
178MeOH O2 533 -0.025 1.587 1.086 -0.4252 0.1317 0.0650
178MeOH H3 534 -0.002 1.543 1.173 2.5950 -1.7710 -1.5275
179MeOH Me1 535 1.869 0.151 1.166 -0.4359 -0.6048 -0.1382
179MeOH O2 536 1.895 0.132 1.034 0.6413 0.5004 -0.0950
179MeOH H3 537 1.853 0.197 0.971 -0.5352 -1.0733 -1.0020
180MeOH Me1 538 1.604 0.134 0.513 0.5603 0.0948 0.7049
180MeOH O2 539 1.617 -0.001 0.499 0.6779 0.1736 0.0109
180MeOH H3 540 1.637 -0.030 0.406 -1.5467 -0.2164 -0.4078
181MeOH Me1 541 1.380 1.191 1.585 0.3060 -0.3334 0.5068
181MeOH O2 542 1.285 1.132 1.506 0.3391 -0.2310 0.3910
181MeOH H3 543 1.313 1.150 1.412 1.0602 1.8960 0.9369
182MeOH Me1 544 1.602 0.934 0.509 -0.1298 -0.6468 0.3479
182MeOH O2 545 1.717 0.861 0.512 0.0610 -0.3734 -0.2260
182MeOH H3 546 1.693 0.769 0.543 0.1232 -0.2296 0.2695
183MeOH Me1 547 1.496 1.587 1.921 -0.2741 -0.1486 -0.6328
183MeOH O2 548 1.472 1.563 2.053 -0.5268 -0.1833 -0.6865
183MeOH H3 549 1.561 1.561 2.097 -0.7434 3.3513 0.2850
184MeOH Me1 550 0.426 1.454 2.104 0.2124 -0.2934 0.5224
184MeOH O2 551 0.472 1.567 2.044 0.0852 -0.6800 -0.3147
184MeOH H3 552 0.396 1.590 1.984 -0.3446 0.4703 0.6305
185MeOH Me1 553 1.311 0.485 0.103 -0.6252 0.0774 0.1152
185MeOH O2 554 1.278 0.569 0.205 -0.0536 -0.0106 0.3724
185MeOH H3 555 1.202 0.536 0.261 0.1159 2.2902 2.1368
186MeOH Me1 556 1.312 1.616 1.481 -0.7476 0.0014 0.4226
186MeOH O2 557 1.382 1.651 1.593 0.2065 -0.4929 -0.0089
186MeOH H3 558 1.480 1.640 1.577 0.1258 -0.9192 -0.2440
187MeOH Me1 559 1.672 0.598 1.591 -0.1294 0.3195 0.0288
187MeOH O2 560 1.633 0.660 1.476 0.1358 0.3676 -0.0369
187MeOH H3 561 1.720 0.699 1.447 1.0729 -0.8596 0.9782
188MeOH Me1 562 2.089 2.096 0.212 -0.4576 0.3120 -0.1148
188MeOH O2 563 2.069 2.026 0.098 0.1510 -0.2190 0.0986
188MeOH H3 564 2.043 2.089 0.025 1.4925 0.3551 0.0972
189MeOH Me1 565 1.205 0.836 0.537 0.8610 -0.0983 0.3772
189MeOH O2 566 1.111 0.768 0.608 -0.0765 0.6878 -0.0856
189MeOH H3 567 1.129 0.671 0.595 1.2182 1.2559 -3.4215
190MeOH Me1 568 0.332 1.068 0.816 0.1604 0.4796 0.3492
190MeOH O2 569 0.446 1.038 0.749 -0.1833 -0.2803 0.0890
190MeOH H3 570 0.477 1.113 0.689 1.3161 -1.1715 -0.2993
191MeOH Me1 571 0.657 1.658 0.200 -0.1541 -0.2869 -0.7231
191MeOH O2 572 0.770 1.605 0.255 -0.4448 -0.1715 -0.0055
191MeOH H3 573 0.795 1.535 0.188 -2.5864 -1.6776 0.6827
192MeOH Me1 574 1.505 1.654 1.175 -0.1260 0.2950 0.1264
192MeOH O2 575 1.388 1.704 1.127 -0.1096 0.2109 0.0002
192MeOH H3 576 1.392 1.694 1.028 2.5851 0.0946 0.0476
193MeOH Me1 577 0.367 0.589 1.889 -0.1581 -0.2971 0.0445
193MeOH O2 578 0.459 0.490 1.879 0.1504 -0.0064 -0.0286
193MeOH H3 579 0.450 0.438 1.793 -0.7905 -0.4897 0.3428
194MeOH Me1 580 0.110 0.968 2.026 -0.5272 -0.2442 -0.1038
194MeOH O2 581 0.140 0.836 2.014 1.0652 0.0778 0.1211
194MeOH H3 582 0.098 0.805 1.930 -0.8059 0.2964 0.9390
195MeOH Me1 583 0.118 0.707 0.211 -0.6502 -0.5158 0.3225
195MeOH O2 584 0.069 0.830 0.179 0.1598 -0.1787 0.3710
195MeOH H3 585 0.002 0.816 0.106 1.1190 0.6574 -0.7022
196MeOH Me1 586 0.746 0.132 1.125 0.1721 -0.6285 -0.3817
196MeOH O2 587 0.788 0.254 1.082 0.9331 -0.7802 -0.0692
196MeOH H3 588 0.888 0.255 1.090 0.8484 -1.8939 1.8820
197MeOH Me1 589 0.526 2.120 0.956 -0.2238 0.1721 0.6504
197MeOH O2 590 0.488 2.096 1.084 -0.4994 -0.3402 0.4749
197MeOH H3 591 0.555 2.144 1.141 -1.1432 0.2245 0.7762
198MeOH Me1 592 1.738 0.794 2.242 -0.4721 -0.4643 0.3726
198MeOH O2 593 1.756 0.895 2.153 -0.4814 -0.6137 0.1999
198MeOH H3 594 1.674 0.952 2.156 1.4490 2.4578 0.4829
199MeOH Me1 595 1.083 1.383 1.755 -0.2635 0.2425 0.4566
199MeOH O2 596 0.952 1.400 1.724 -0.1352 0.5631 0.0820
199MeOH H3 597 0.895 1.331 1.768 0.8289 -1.1464 -1.2454
200MeOH Me1 598 0.144 1.556 2.300 -0.3302 0.0493 0.0756
200MeOH O2 599 0.079 1.493 2.199 -0.0179 -0.3464 0.1194
200MeOH H3 600 0.020 1.418 2.229 1.6203 -1.7938 -0.1227
201MeOH Me1 601 1.354 0.772 2.270 0.1916 -0.0880 -0.6409
201MeOH O2 602 1.423 0.880 2.314 -0.2016 -0.0966 0.0056
201MeOH H3 603 1.441 0.866 2.411 -1.8296 1.8240 0.6469
202MeOH Me1 604 1.310 0.505 1.889 0.0713 0.2594 0.2108
202MeOH O2 605 1.368 0.614 1.947 0.3555 0.4022 -0.3324
202MeOH H3 606 1.306 0.690 1.932 0.0654 0.0896 -0.7516
203MeOH Me1 607 1.107 0.563 1.304 0.4497 0.2898 -0.0029
203MeOH O2 608 1.188 0.497 1.216 -0.2500 -0.4082 -0.1251
203MeOH H3 609 1.275 0.545 1.225 -0.2388 -0.5431 0.5249
204MeOH Me1 610 2.156 1.825 0.904 0.0929 -0.4536 -0.2497
204MeOH O2 611 2.222 1.710 0.872 -0.0163 -0.4497 -0.4913
204MeOH H3 612 2.255 1.682 0.962 0.8348 0.6301 -0.4420
205MeOH Me1 613 0.974 2.166 0.991 -0.4187 -0.3247 -0.8037
205MeOH O2 614 0.856 2.228 1.017 -0.0793 -0.1348 0.3240
205MeOH H3 615 0.850 2.290 0.939 -1.1900 -2.3144 -1.4399
206MeOH Me1 616 -0.027 2.292 0.119 0.0098 0.2134 -0.2289
206MeOH O2 617 0.058 2.330 0.020 0.4639 0.1595 0.1373
206MeOH H3 618 0.010 2.384 -0.049 0.6023 -0.6269 -0.5958
207MeOH Me1 619 0.678 0.675 2.282 -0.3835 0.3693 -0.2797
207MeOH O2 620 0.793 0.677 2.355 0.0404 0.3654 -0.9370
207MeOH H3 621 0.770 0.723 2.441 0.2255 0.4977 -0.9595
208MeOH Me1 622 2.233 0.066 1.071 -0.4256 -0.0616 0.3979
208MeOH O2 623 2.161 0.054 0.956 0.3634 0.4785 -0.1561
208MeOH H3 624 2.067 0.067 0.987 0.7137 -1.9601 2.3308
209MeOH Me1 625 0.863 1.964 0.710 0.3437 -0.0754 -0.0790
209MeOH O2 626 0.953 1.933 0.612 0.0466 -0.1522 -0.3281
209MeOH H3 627 0.918 1.851 0.567 0.4702 -0.7721 0.4381
210MeOH Me1 628 1.273 0.106 2.150 -0.0176 -0.1326 0.1398
210MeOH O2 629 1.240 0.061 2.026 0.3250 -0.1438 0.0508
210MeOH H3 630 1.173 -0.011 2.045 0.9683 -1.0209 -0.9183
211MeOH Me1 631 0.405 1.278 1.628 0.0323 -0.2460 0.1330
211MeOH O2 632 0.333 1.228 1.525 -0.0097 -0.6366 0.3505
211MeOH H3 633 0.327 1.128 1.525 -2.3806 -0.5468 0.4627
212MeOH Me1 634 0.111 2.305 0.530 -0.1275 -0.2917 -0.1027
212MeOH O2 635 0.076 2.255 0.409 -0.2087 -0.3271 -0.0643
212MeOH H3 636 0.037 2.165 0.422 2.2539 -1.9095 -2.4919
213MeOH Me1 637 1.199 0.999 1.894 -0.4637 0.0926 -0.4219
213MeOH O2 638 1.204 0.872 1.847 -0.0758 -0.2327 0.4682
213MeOH H3 639 1.109 0.839 1.839 -0.7421 1.9826 -2.5606
214MeOH Me1 640 0.417 2.171 1.562 -0.3288 0.5126 0.1256
214MeOH O2 641 0.442 2.252 1.668 -0.1965 0.5779 0.0446
214MeOH H3 642 0.534 2.238 1.705 0.2411 1.7889 -0.5411
215MeOH Me1 643 2.065 1.355 1.636 0.4628 -0.7016 -0.5393
215MeOH O2 644 2.093 1.487 1.619 -0.7124 -0.2819 0.5825
215MeOH H3 645 2.185 1.517 1.641 -0.4091 -0.2659 -0.6223
216MeOH Me1 646 1.553 1.235 1.902 0.4750 -0.0887 0.5102
216MeOH O2 647 1.666 1.241 1.826 0.1335 -0.5686 -0.0386
216MeOH H3 648 1.730 1.308 1.866 -0.4505 -0.0930 0.1183
2.38793 2.38793 2.38793
|