# Number of dimensions 3 #INAME 1 13C #INAME 2 H1 #INAME 3 1H 4525 119.578 4.684 7.067 2 U 8.400e+02 0.00e+00 m 0 148 141 152 0 4526 119.578 3.206 7.067 2 U 1.201e+03 0.00e+00 m 0 148 143 152 0 4527 119.578 3.092 7.067 2 U 1.399e+03 0.00e+00 m 0 148 144 152 0 4528 119.578 7.067 7.067 2 U 2.731e+05 0.00e+00 m 0 148 152 152 0 4533 119.475 3.212 7.117 2 U 1.741e+03 0.00e+00 m 0 193 188 197 0 4534 119.475 3.272 7.117 2 U 1.486e+03 0.00e+00 m 0 193 189 197 0 4535 119.475 7.117 7.117 2 U 2.287e+05 0.00e+00 m 0 193 197 197 0 4539 132.367 4.757 7.059 2 U 4.363e+03 0.00e+00 m 0 385 376 381 0 4540 132.367 3.154 7.059 2 U 7.305e+03 0.00e+00 m 0 385 378 381 0 4541 132.367 3.079 7.059 2 U 6.644e+03 0.00e+00 m 0 385 379 381 0 4542 132.367 7.059 7.059 2 U 8.176e+04 0.00e+00 m 0 385 381 381 0 4543 132.367 7.171 7.059 2 U 1.734e+04 0.00e+00 m 0 385 382 381 0 4544 132.367 6.946 7.059 2 U 4.664e+03 0.00e+00 m 0 385 390 381 0 4545 130.753 7.059 7.171 2 U 1.215e+04 0.00e+00 m 0 387 381 382 0 4546 130.753 7.171 7.171 2 U 9.718e+04 0.00e+00 m 0 387 382 382 0 4547 130.753 6.946 7.171 2 U 1.713e+04 0.00e+00 m 0 387 390 382 0 4548 128.740 7.059 6.946 2 U 2.022e+03 0.00e+00 m 0 389 381 390 0 4549 128.740 7.171 6.946 2 U 1.493e+04 0.00e+00 m 0 389 382 390 0 4550 128.740 6.946 6.946 2 U 4.480e+04 0.00e+00 m 0 389 390 390 0 4552 120.871 3.371 7.306 2 U 1.369e+03 0.00e+00 m 0 416 411 420 0 4553 120.871 3.307 7.306 2 U 1.077e+03 0.00e+00 m 0 416 412 420 0 4554 120.871 7.306 7.306 2 U 1.483e+05 0.00e+00 m 0 416 420 420 0 4558 133.552 4.719 7.128 2 U 2.158e+03 0.00e+00 m 0 478 469 474 0 4559 133.552 2.946 7.128 2 U 9.350e+03 0.00e+00 m 0 478 471 474 0 4560 133.552 2.717 7.128 2 U 9.805e+03 0.00e+00 m 0 478 472 474 0 4561 133.552 7.128 7.128 2 U 1.998e+05 0.00e+00 m 0 478 474 474 0 4562 133.552 6.787 7.128 2 U 2.963e+04 0.00e+00 m 0 478 475 474 0 4563 117.713 7.128 6.787 2 U 2.661e+04 0.00e+00 m 0 480 474 475 0 4564 117.713 6.787 6.787 2 U 3.014e+05 0.00e+00 m 0 480 475 475 0 4566 119.629 3.193 7.045 2 U 2.451e+03 0.00e+00 m 0 608 603 612 0 4567 119.629 3.190 7.045 2 U 2.451e+03 0.00e+00 m 0 608 604 612 0 4568 119.629 7.045 7.045 2 U 2.461e+05 0.00e+00 m 0 608 612 612 0 4572 127.057 4.012 7.141 2 U 1.608e+03 0.00e+00 m 0 887 881 892 0 4573 127.057 3.504 7.141 2 U 1.940e+03 0.00e+00 m 0 887 883 892 0 4574 127.057 3.291 7.141 2 U 4.908e+03 0.00e+00 m 0 887 884 892 0 4575 127.057 7.141 7.141 2 U 1.133e+05 0.00e+00 m 0 887 892 892 0 4577 127.057 9.950 7.141 2 U 1.187e+04 0.00e+00 m 0 887 896 892 0 4582 121.061 6.968 6.968 2 U 2.577e+04 0.00e+00 m 0 889 893 893 0 4584 121.061 5.719 6.968 2 U 2.391e+03 0.00e+00 m 0 889 897 893 0 4588 120.812 6.968 5.719 2 U 1.826e+03 0.00e+00 m 0 894 893 897 0 4590 120.812 5.719 5.719 2 U 5.367e+03 0.00e+00 m 0 894 897 897 0 4592 120.812 6.443 5.719 2 U 5.190e+02 0.00e+00 m 0 894 900 897 0 4595 114.033 9.950 7.250 2 U 5.302e+03 0.00e+00 m 0 895 896 899 0 4596 114.033 5.719 7.250 2 U 4.820e+02 0.00e+00 m 0 895 897 899 0 4597 114.033 7.250 7.250 2 U 8.111e+04 0.00e+00 m 0 895 899 899 0 4598 114.033 6.443 7.250 2 U 6.058e+03 0.00e+00 m 0 895 900 899 0 4602 123.431 5.719 6.443 2 U 3.141e+03 0.00e+00 m 0 898 897 900 0 4603 123.431 7.250 6.443 2 U 5.736e+03 0.00e+00 m 0 898 899 900 0 4604 123.431 6.443 6.443 2 U 2.764e+04 0.00e+00 m 0 898 900 900 0 4605 131.446 3.756 7.746 2 U 7.460e+02 0.00e+00 m 0 914 905 910 0 4606 131.446 3.266 7.746 2 U 1.431e+03 0.00e+00 m 0 914 907 910 0 4607 131.446 3.531 7.746 2 U 1.174e+03 0.00e+00 m 0 914 908 910 0 4608 131.446 7.746 7.746 2 U 2.426e+04 0.00e+00 m 0 914 910 910 0 4609 131.446 7.527 7.746 2 U 1.976e+03 0.00e+00 m 0 914 911 910 0 4610 131.446 7.178 7.746 2 U 6.600e+02 0.00e+00 m 0 914 919 910 0 4611 131.873 7.746 7.527 2 U 7.010e+03 0.00e+00 m 0 916 910 911 0 4612 131.873 7.527 7.527 2 U 5.155e+04 0.00e+00 m 0 916 911 911 0 4613 131.873 7.178 7.527 2 U 6.508e+03 0.00e+00 m 0 916 919 911 0 4614 132.894 4.438 7.148 2 U 8.055e+03 0.00e+00 m 0 1021 1012 1017 0 4615 132.894 3.094 7.148 2 U 7.408e+03 0.00e+00 m 0 1021 1014 1017 0 4616 132.894 3.166 7.148 2 U 8.964e+03 0.00e+00 m 0 1021 1015 1017 0 4617 132.894 7.148 7.148 2 U 5.694e+05 0.00e+00 m 0 1021 1017 1017 0 4618 132.894 6.816 7.148 2 U 4.306e+04 0.00e+00 m 0 1021 1018 1017 0 4619 117.877 7.148 6.816 2 U 3.486e+04 0.00e+00 m 0 1023 1017 1018 0 4620 117.877 6.814 6.816 2 U 4.625e+05 0.00e+00 m 0 1023 1018 1018 0 4621 119.475 1.387 7.117 1 U 6.070e+02 0.00e+00 m 0 193 0 197 0 4622 119.475 1.214 7.117 1 U 5.990e+02 0.00e+00 m 0 193 0 197 0 4623 119.475 1.067 7.117 1 U 5.380e+02 0.00e+00 m 0 193 0 197 0 4624 119.475 0.691 7.117 1 U 1.399e+03 0.00e+00 m 0 193 0 197 0 4626 119.629 4.072 7.045 1 U 1.083e+03 0.00e+00 m 0 608 0 612 0 4627 132.367 4.223 7.059 1 U 8.790e+02 0.00e+00 m 0 385 0 381 0 4628 132.367 4.082 7.059 1 U 1.110e+03 0.00e+00 m 0 385 0 381 0 4629 132.367 3.897 7.059 1 U 2.518e+03 0.00e+00 m 0 385 0 381 0 4630 132.367 7.532 7.059 1 U 3.897e+03 0.00e+00 m 0 385 0 381 0 4631 132.367 7.759 7.059 1 U 2.755e+03 0.00e+00 m 0 385 0 381 0 4632 132.367 8.131 7.059 1 U 9.820e+02 0.00e+00 m 0 385 0 381 0 4633 132.367 8.992 7.059 1 U 1.058e+03 0.00e+00 m 0 385 0 381 0 4634 130.753 7.544 7.171 1 U 1.215e+03 0.00e+00 m 0 387 0 382 0 4635 130.753 7.748 7.171 1 U 1.560e+03 0.00e+00 m 0 387 0 382 0 4636 132.367 6.449 7.059 1 U 8.990e+02 0.00e+00 m 0 385 0 381 0 4637 132.367 5.737 7.059 1 U 1.588e+03 0.00e+00 m 0 385 0 381 0 4638 130.753 4.092 7.171 1 U 2.093e+03 0.00e+00 m 0 387 0 382 0 4639 130.753 3.895 7.171 1 U 2.141e+03 0.00e+00 m 0 387 0 382 0 4640 128.740 4.095 6.946 1 U 3.885e+03 0.00e+00 m 0 389 0 390 0 4641 130.753 2.760 7.171 1 U 1.914e+03 0.00e+00 m 0 387 0 382 0 4642 130.753 2.853 7.171 1 U 8.540e+02 0.00e+00 m 0 387 0 382 0 4643 130.753 2.210 7.171 1 U 2.699e+03 0.00e+00 m 0 387 0 382 0 4644 130.753 2.032 7.171 1 U 8.770e+02 0.00e+00 m 0 387 0 382 0 4645 130.753 1.750 7.171 1 U 7.300e+02 0.00e+00 m 0 387 0 382 0 4646 130.753 1.456 7.171 1 U 4.766e+03 0.00e+00 m 0 387 0 382 0 4647 128.740 2.767 6.946 1 U 6.080e+02 0.00e+00 m 0 389 0 390 0 4648 128.740 2.221 6.946 1 U 9.650e+02 0.00e+00 m 0 389 0 390 0 4649 128.740 1.449 6.946 1 U 1.596e+03 0.00e+00 m 0 389 0 390 0 4650 132.367 0.659 7.059 1 U 8.700e+02 0.00e+00 m 0 385 0 381 0 4651 132.367 -0.292 7.059 1 U 1.031e+03 0.00e+00 m 0 385 0 381 0 4652 130.753 1.316 7.171 1 U 2.215e+03 0.00e+00 m 0 387 0 382 0 4653 130.753 0.644 7.171 1 U 1.798e+03 0.00e+00 m 0 387 0 382 0 4654 130.753 -0.299 7.171 1 U 1.217e+03 0.00e+00 m 0 387 0 382 0 4655 130.753 -0.407 7.171 1 U 9.610e+02 0.00e+00 m 0 387 0 382 0 4656 128.740 1.305 6.946 1 U 1.837e+03 0.00e+00 m 0 389 0 390 0 4657 128.740 1.227 6.946 1 U 8.620e+02 0.00e+00 m 0 389 0 390 0 4658 128.740 0.637 6.946 1 U 9.030e+02 0.00e+00 m 0 389 0 390 0 4659 120.871 4.360 7.306 1 U 7.270e+02 0.00e+00 m 0 416 0 420 0 4660 120.871 8.155 7.306 1 U 5.160e+02 0.00e+00 m 0 416 0 420 0 4661 120.871 2.048 7.306 1 U 7.870e+02 0.00e+00 m 0 416 0 420 0 4662 133.552 7.512 7.128 1 U 3.116e+03 0.00e+00 m 0 478 0 474 0 4663 133.552 8.140 7.128 1 U 1.464e+03 0.00e+00 m 0 478 0 474 0 4665 117.713 2.957 6.787 1 U 1.210e+03 0.00e+00 m 0 480 0 475 0 4666 133.552 1.568 7.128 1 U 4.442e+03 0.00e+00 m 0 478 0 474 0 4667 133.552 1.441 7.128 1 U 2.070e+03 0.00e+00 m 0 478 0 474 0 4668 117.713 2.847 6.787 1 U 2.070e+03 0.00e+00 m 0 480 0 475 0 4669 117.713 2.731 6.787 1 U 2.590e+03 0.00e+00 m 0 480 0 475 0 4670 117.713 1.568 6.787 1 U 1.792e+03 0.00e+00 m 0 480 0 475 0 4671 117.713 1.441 6.787 1 U 1.656e+03 0.00e+00 m 0 480 0 475 0 4672 117.713 1.191 6.787 1 U 6.890e+02 0.00e+00 m 0 480 0 475 0 4673 121.061 7.755 6.968 1 U 1.317e+03 0.00e+00 m 0 889 0 893 0 4674 121.061 3.506 6.968 1 U 5.170e+02 0.00e+00 m 0 889 0 893 0 4675 121.061 3.761 6.968 1 U 1.106e+03 0.00e+00 m 0 889 0 893 0 4677 127.057 1.965 7.141 1 U 7.260e+03 0.00e+00 m 0 887 0 892 0 4678 127.057 1.019 7.141 1 U 1.323e+03 0.00e+00 m 0 887 0 892 0 4679 127.057 -0.274 7.141 1 U 1.789e+03 0.00e+00 m 0 887 0 892 0 4680 121.061 -0.270 6.968 1 U 4.980e+02 0.00e+00 m 0 889 0 893 0 4681 123.431 8.409 6.443 1 U 5.990e+02 0.00e+00 m 0 898 0 900 0 4684 114.033 4.226 7.250 1 U 1.070e+03 0.00e+00 m 0 895 0 899 0 4685 123.431 4.222 6.443 1 U 6.869e+03 0.00e+00 m 0 898 0 900 0 4686 123.431 3.083 6.443 1 U 1.421e+03 0.00e+00 m 0 898 0 900 0 4688 114.033 2.454 7.250 1 U 4.147e+03 0.00e+00 m 0 895 0 899 0 4689 114.033 1.987 7.250 1 U 1.550e+03 0.00e+00 m 0 895 0 899 0 4690 114.033 1.043 7.250 1 U 4.255e+03 0.00e+00 m 0 895 0 899 0 4691 123.431 2.472 6.443 1 U 1.450e+03 0.00e+00 m 0 898 0 900 0 4692 123.431 2.187 6.443 1 U 5.950e+02 0.00e+00 m 0 898 0 900 0 4693 123.431 2.005 6.443 1 U 1.205e+03 0.00e+00 m 0 898 0 900 0 4694 114.033 0.698 7.250 1 U 6.030e+02 0.00e+00 m 0 895 0 899 0 4695 114.033 -0.276 7.250 1 U 7.840e+02 0.00e+00 m 0 895 0 899 0 4696 123.431 -0.276 6.443 1 U 1.484e+03 0.00e+00 m 0 898 0 900 0 4697 123.431 -0.395 6.443 1 U 9.140e+02 0.00e+00 m 0 898 0 900 0 4698 131.446 7.054 7.746 1 U 7.640e+02 0.00e+00 m 0 914 0 910 0 4699 131.446 6.956 7.746 1 U 1.283e+03 0.00e+00 m 0 914 0 910 0 4700 131.873 7.067 7.527 1 U 1.959e+03 0.00e+00 m 0 916 0 911 0 4701 131.873 6.965 7.527 1 U 8.430e+02 0.00e+00 m 0 916 0 911 0 4702 131.873 3.904 7.527 1 U 1.197e+03 0.00e+00 m 0 916 0 911 0 4703 131.873 4.756 7.527 1 U 1.654e+03 0.00e+00 m 0 916 0 911 0 4704 131.446 1.001 7.746 1 U 1.843e+03 0.00e+00 m 0 914 0 910 0 4705 131.873 0.932 7.527 1 U 2.087e+03 0.00e+00 m 0 916 0 911 0 4706 131.446 -0.297 7.746 1 U 5.450e+02 0.00e+00 m 0 914 0 910 0 4707 131.873 0.533 7.527 1 U 2.771e+03 0.00e+00 m 0 916 0 911 0 4708 131.873 0.169 7.527 1 U 1.343e+03 0.00e+00 m 0 916 0 911 0 4709 132.894 4.353 7.148 1 U 2.968e+03 0.00e+00 m 0 1021 0 1017 0 4710 132.894 4.118 7.148 1 U 1.139e+03 0.00e+00 m 0 1021 0 1017 0 4712 117.877 3.150 6.816 1 U 1.257e+03 0.00e+00 m 0 1023 0 1018 0 4713 117.877 3.091 6.816 1 U 7.700e+02 0.00e+00 m 0 1023 0 1018 0 4714 132.894 2.498 7.148 1 U 5.310e+02 0.00e+00 m 0 1021 0 1017 0 4715 132.894 2.371 7.148 1 U 4.580e+02 0.00e+00 m 0 1021 0 1017 0 4716 132.894 1.799 7.148 1 U 8.960e+02 0.00e+00 m 0 1021 0 1017 0 4717 132.894 1.707 7.148 1 U 1.654e+03 0.00e+00 m 0 1021 0 1017 0 4718 132.894 1.450 7.148 1 U 1.069e+03 0.00e+00 m 0 1021 0 1017 0 4719 127.057 0.541 7.141 1 U 1.090e+02 0.00e+00 m 0 887 0 892 0 4720 123.431 2.414 6.443 1 U 1.772e+03 0.00e+00 m 0 898 0 900 0 4721 123.431 3.140 6.443 1 U 1.596e+03 0.00e+00 m 0 898 0 900 0 4723 120.812 3.075 5.719 1 U 4.800e+02 0.00e+00 m 0 894 0 897 0 4724 131.873 0.459 7.527 1 U 6.500e+02 0.00e+00 m 0 916 0 911 0 4725 121.061 1.857 6.968 1 U 2.630e+02 0.00e+00 m 0 889 0 893 0 4726 121.061 7.553 6.968 1 U 3.750e+02 0.00e+00 m 0 889 0 893 0 4727 114.033 3.237 7.250 1 U 7.600e+02 0.00e+00 m 0 895 0 899 0 4728 131.446 8.947 7.746 1 U 8.400e+02 0.00e+00 m 0 914 0 910 0 4729 131.446 4.024 7.746 1 U 6.690e+02 0.00e+00 m 0 914 0 910 0 4730 131.873 0.783 7.527 1 U 6.870e+02 0.00e+00 m 0 916 0 911 0 4731 131.873 1.000 7.527 1 U 2.221e+03 0.00e+00 m 0 916 0 911 0