# Number of dimensions 3 #INAME 1 13C #INAME 2 H1 #INAME 3 1H 4501 132.650 4.441 6.787 2 U 8.610e+02 0.00e+00 m 0 495 486 491 0 4502 132.650 2.664 6.787 2 U 2.823e+03 0.00e+00 m 0 495 488 491 0 4503 132.650 2.373 6.787 2 U 4.289e+03 0.00e+00 m 0 495 489 491 0 4504 132.650 6.787 6.787 2 U 3.545e+04 0.00e+00 m 0 495 491 491 0 4505 132.650 6.585 6.787 2 U 1.282e+04 0.00e+00 m 0 495 492 491 0 4506 117.793 6.787 6.585 2 U 1.160e+04 0.00e+00 m 0 497 491 492 0 4507 117.793 6.585 6.585 2 U 3.727e+04 0.00e+00 m 0 497 492 492 0 4508 131.731 4.767 7.125 2 U 1.888e+03 0.00e+00 m 0 926 917 922 0 4509 131.731 3.025 7.125 2 U 1.951e+03 0.00e+00 m 0 926 919 922 0 4510 131.731 2.974 7.125 2 U 2.366e+03 0.00e+00 m 0 926 920 922 0 4511 131.731 7.125 7.125 2 U 6.944e+04 0.00e+00 m 0 926 922 922 0 4520 132.040 4.778 6.856 2 U 3.474e+03 0.00e+00 m 0 1398 1389 1394 0 4521 132.040 2.664 6.856 2 U 2.638e+03 0.00e+00 m 0 1398 1391 1394 0 4522 132.040 2.850 6.856 2 U 2.224e+03 0.00e+00 m 0 1398 1392 1394 0 4523 132.040 6.856 6.856 2 U 2.793e+04 0.00e+00 m 0 1398 1394 1394 0 4524 132.040 6.715 6.856 2 U 9.748e+03 0.00e+00 m 0 1398 1395 1394 0 4525 118.075 6.856 6.715 2 U 9.385e+03 0.00e+00 m 0 1400 1394 1395 0 4526 118.075 6.715 6.715 2 U 1.538e+05 0.00e+00 m 0 1400 1395 1395 0 4527 131.806 4.568 6.720 2 U 2.150e+03 0.00e+00 m 0 1464 1455 1460 0 4528 131.806 1.042 6.720 2 U 3.116e+03 0.00e+00 m 0 1464 1457 1460 0 4529 131.806 2.075 6.720 2 U 4.414e+03 0.00e+00 m 0 1464 1458 1460 0 4530 131.806 6.720 6.720 2 U 6.099e+04 0.00e+00 m 0 1464 1460 1460 0 4531 131.806 7.097 6.720 2 U 1.354e+04 0.00e+00 m 0 1464 1461 1460 0 4532 131.806 6.990 6.720 2 U 2.161e+03 0.00e+00 m 0 1464 1469 1460 0 4533 130.139 6.720 7.097 2 U 1.075e+04 0.00e+00 m 0 1466 1460 1461 0 4534 130.139 7.097 7.097 2 U 6.481e+04 0.00e+00 m 0 1466 1461 1461 0 4535 130.139 6.990 7.097 2 U 1.067e+04 0.00e+00 m 0 1466 1469 1461 0 4536 128.170 6.720 6.990 2 U 1.259e+03 0.00e+00 m 0 1468 1460 1469 0 4537 128.170 7.097 6.990 2 U 7.248e+03 0.00e+00 m 0 1468 1461 1469 0 4538 128.170 6.990 6.990 2 U 2.288e+04 0.00e+00 m 0 1468 1469 1469 0 4539 131.517 4.340 7.225 2 U 1.333e+03 0.00e+00 m 0 1707 1698 1703 0 4540 131.517 3.295 7.225 2 U 1.195e+03 0.00e+00 m 0 1707 1700 1703 0 4541 131.517 3.036 7.225 2 U 2.016e+03 0.00e+00 m 0 1707 1701 1703 0 4542 131.517 7.225 7.225 2 U 4.486e+04 0.00e+00 m 0 1707 1703 1703 0 4543 131.517 7.136 7.225 2 U 7.987e+03 0.00e+00 m 0 1707 1704 1703 0 4545 130.552 7.225 7.136 2 U 8.919e+03 0.00e+00 m 0 1709 1703 1704 0 4546 130.552 7.136 7.136 2 U 4.788e+04 0.00e+00 m 0 1709 1704 1704 0 4550 129.169 7.083 7.083 2 U 4.049e+04 0.00e+00 m 0 1711 1712 1712 0 4551 132.425 4.672 6.984 2 U 2.843e+03 0.00e+00 m 0 1877 1868 1873 0 4552 132.425 2.466 6.984 2 U 4.181e+03 0.00e+00 m 0 1877 1870 1873 0 4553 132.425 2.755 6.984 2 U 4.096e+03 0.00e+00 m 0 1877 1871 1873 0 4554 132.425 6.984 6.984 2 U 5.654e+04 0.00e+00 m 0 1877 1873 1873 0 4555 132.425 6.717 6.984 2 U 1.718e+04 0.00e+00 m 0 1877 1874 1873 0 4556 118.203 6.984 6.717 2 U 1.618e+04 0.00e+00 m 0 1879 1873 1874 0 4557 118.203 6.717 6.717 2 U 1.538e+05 0.00e+00 m 0 1879 1874 1874 0 4558 129.643 4.022 6.790 2 U 7.135e+03 0.00e+00 m 0 2204 2195 2200 0 4559 129.643 3.218 6.790 2 U 2.823e+03 0.00e+00 m 0 2204 2197 2200 0 4560 129.643 2.343 6.790 2 U 2.420e+03 0.00e+00 m 0 2204 2198 2200 0 4561 129.643 6.790 6.790 2 U 3.872e+04 0.00e+00 m 0 2204 2200 2200 0 4562 129.643 7.139 6.790 2 U 9.532e+03 0.00e+00 m 0 2204 2201 2200 0 4563 129.643 7.019 6.790 2 U 1.011e+03 0.00e+00 m 0 2204 2209 2200 0 4564 131.362 6.790 7.139 2 U 8.169e+03 0.00e+00 m 0 2206 2200 2201 0 4565 131.362 7.139 7.139 2 U 1.081e+05 0.00e+00 m 0 2206 2201 2201 0 4566 131.362 7.019 7.139 2 U 1.041e+04 0.00e+00 m 0 2206 2209 2201 0 4567 129.438 6.790 7.019 2 U 1.134e+03 0.00e+00 m 0 2208 2200 2209 0 4568 129.438 7.139 7.019 2 U 9.623e+03 0.00e+00 m 0 2208 2201 2209 0 4569 129.438 7.019 7.019 2 U 1.909e+04 0.00e+00 m 0 2208 2209 2209 0 4571 132.650 2.019 6.787 1 U 3.209e+03 0.00e+00 m 0 495 0 491 0 4572 132.040 3.744 6.856 1 U 6.280e+02 0.00e+00 m 0 1398 0 1394 0 4573 118.075 2.194 6.715 1 U 1.363e+03 0.00e+00 m 0 1400 0 1395 0 4576 132.650 7.862 6.787 1 U 2.212e+03 0.00e+00 m 0 495 0 491 0 4577 132.650 4.128 6.787 1 U 8.070e+02 0.00e+00 m 0 495 0 491 0 4578 132.650 2.824 6.787 1 U 1.411e+03 0.00e+00 m 0 495 0 491 0 4579 117.793 2.820 6.585 1 U 1.341e+03 0.00e+00 m 0 497 0 492 0 4580 117.793 2.641 6.585 1 U 1.079e+03 0.00e+00 m 0 497 0 492 0 4581 117.793 2.379 6.585 1 U 1.570e+03 0.00e+00 m 0 497 0 492 0 4582 132.650 1.813 6.787 1 U 1.648e+03 0.00e+00 m 0 495 0 491 0 4583 132.650 1.325 6.787 1 U 1.588e+03 0.00e+00 m 0 495 0 491 0 4584 132.650 1.104 6.787 1 U 1.253e+03 0.00e+00 m 0 495 0 491 0 4585 132.650 0.927 6.787 1 U 1.050e+03 0.00e+00 m 0 495 0 491 0 4586 132.650 0.852 6.787 1 U 1.678e+03 0.00e+00 m 0 495 0 491 0 4587 132.650 0.726 6.787 1 U 1.729e+03 0.00e+00 m 0 495 0 491 0 4588 132.650 0.635 6.787 1 U 2.195e+03 0.00e+00 m 0 495 0 491 0 4589 117.793 2.049 6.585 1 U 1.837e+03 0.00e+00 m 0 497 0 492 0 4590 117.793 1.931 6.585 1 U 1.130e+03 0.00e+00 m 0 497 0 492 0 4591 117.793 1.817 6.585 1 U 1.917e+03 0.00e+00 m 0 497 0 492 0 4592 117.793 1.490 6.585 1 U 1.056e+03 0.00e+00 m 0 497 0 492 0 4593 117.793 1.262 6.585 1 U 7.320e+02 0.00e+00 m 0 497 0 492 0 4594 117.793 1.084 6.585 1 U 2.280e+03 0.00e+00 m 0 497 0 492 0 4595 117.793 0.958 6.585 1 U 8.720e+02 0.00e+00 m 0 497 0 492 0 4596 117.793 0.840 6.585 1 U 1.745e+03 0.00e+00 m 0 497 0 492 0 4598 117.793 0.635 6.585 1 U 2.920e+03 0.00e+00 m 0 497 0 492 0 4599 131.731 2.031 7.125 1 U 1.049e+03 0.00e+00 m 0 926 0 922 0 4603 131.731 0.751 7.125 1 U 1.335e+03 0.00e+00 m 0 926 0 922 0 4605 132.040 7.372 6.856 1 U 2.045e+03 0.00e+00 m 0 1398 0 1394 0 4606 118.203 4.123 6.717 1 U 7.820e+02 0.00e+00 m 0 1879 0 1874 0 4607 118.203 2.753 6.717 1 U 9.440e+02 0.00e+00 m 0 1879 0 1874 0 4608 118.203 2.457 6.717 1 U 9.100e+02 0.00e+00 m 0 1879 0 1874 0 4609 132.040 1.899 6.856 1 U 1.127e+03 0.00e+00 m 0 1398 0 1394 0 4610 132.040 1.718 6.856 1 U 7.600e+02 0.00e+00 m 0 1398 0 1394 0 4611 132.040 1.489 6.856 1 U 2.187e+03 0.00e+00 m 0 1398 0 1394 0 4612 132.040 1.446 6.856 1 U 1.758e+03 0.00e+00 m 0 1398 0 1394 0 4613 132.040 1.225 6.856 1 U 1.234e+03 0.00e+00 m 0 1398 0 1394 0 4614 132.040 1.040 6.856 1 U 1.482e+03 0.00e+00 m 0 1398 0 1394 0 4615 132.040 0.950 6.856 1 U 6.270e+02 0.00e+00 m 0 1398 0 1394 0 4616 132.040 0.820 6.856 1 U 4.516e+03 0.00e+00 m 0 1398 0 1394 0 4617 132.040 0.658 6.856 1 U 3.721e+03 0.00e+00 m 0 1398 0 1394 0 4618 132.040 0.768 6.856 1 U 2.408e+03 0.00e+00 m 0 1398 0 1394 0 4619 118.203 2.226 6.717 1 U 1.934e+03 0.00e+00 m 0 1879 0 1874 0 4620 118.203 2.052 6.717 1 U 1.999e+03 0.00e+00 m 0 1879 0 1874 0 4621 118.203 1.895 6.717 1 U 1.800e+03 0.00e+00 m 0 1879 0 1874 0 4622 118.203 1.706 6.717 1 U 1.008e+03 0.00e+00 m 0 1879 0 1874 0 4623 118.203 1.497 6.717 1 U 2.634e+03 0.00e+00 m 0 1879 0 1874 0 4624 118.203 1.426 6.717 1 U 1.626e+03 0.00e+00 m 0 1879 0 1874 0 4625 118.203 1.560 6.717 1 U 2.147e+03 0.00e+00 m 0 1879 0 1874 0 4626 118.203 1.245 6.717 1 U 1.245e+03 0.00e+00 m 0 1879 0 1874 0 4627 118.203 1.044 6.717 1 U 2.096e+03 0.00e+00 m 0 1879 0 1874 0 4628 118.203 0.946 6.717 1 U 1.948e+03 0.00e+00 m 0 1879 0 1874 0 4629 118.203 0.824 6.717 1 U 7.760e+03 0.00e+00 m 0 1879 0 1874 0 4630 118.203 0.688 6.717 1 U 4.828e+03 0.00e+00 m 0 1879 0 1874 0 4631 118.203 0.642 6.717 1 U 4.453e+03 0.00e+00 m 0 1879 0 1874 0 4632 118.203 0.516 6.717 1 U 1.387e+03 0.00e+00 m 0 1879 0 1874 0 4633 118.203 0.390 6.717 1 U 2.944e+03 0.00e+00 m 0 1879 0 1874 0 4634 131.806 5.173 6.720 1 U 1.041e+03 0.00e+00 m 0 1464 0 1460 0 4635 131.806 4.835 6.720 1 U 8.370e+02 0.00e+00 m 0 1464 0 1460 0 4636 131.806 8.376 6.720 1 U 2.246e+03 0.00e+00 m 0 1464 0 1460 0 4638 130.139 4.149 7.097 1 U 7.880e+02 0.00e+00 m 0 1466 0 1461 0 4639 128.170 4.146 6.990 1 U 7.270e+02 0.00e+00 m 0 1468 0 1469 0 4640 131.806 2.353 6.720 1 U 1.347e+03 0.00e+00 m 0 1464 0 1460 0 4641 131.806 2.282 6.720 1 U 1.083e+03 0.00e+00 m 0 1464 0 1460 0 4644 131.806 1.962 6.720 1 U 1.405e+03 0.00e+00 m 0 1464 0 1460 0 4645 131.806 1.804 6.720 1 U 1.144e+03 0.00e+00 m 0 1464 0 1460 0 4646 131.806 1.513 6.720 1 U 1.249e+03 0.00e+00 m 0 1464 0 1460 0 4647 131.806 0.843 6.720 1 U 2.771e+03 0.00e+00 m 0 1464 0 1460 0 4648 131.806 0.729 6.720 1 U 9.100e+02 0.00e+00 m 0 1464 0 1460 0 4649 131.806 0.627 6.720 1 U 1.957e+03 0.00e+00 m 0 1464 0 1460 0 4650 130.139 2.080 7.097 1 U 6.910e+02 0.00e+00 m 0 1466 0 1461 0 4651 130.139 1.934 7.097 1 U 1.668e+03 0.00e+00 m 0 1466 0 1461 0 4652 130.139 1.844 7.097 1 U 2.269e+03 0.00e+00 m 0 1466 0 1461 0 4653 130.139 1.737 7.097 1 U 1.227e+03 0.00e+00 m 0 1466 0 1461 0 4654 130.139 1.603 7.097 1 U 1.399e+03 0.00e+00 m 0 1466 0 1461 0 4655 130.139 1.493 7.097 1 U 1.680e+03 0.00e+00 m 0 1466 0 1461 0 4656 130.139 1.371 7.097 1 U 9.470e+02 0.00e+00 m 0 1466 0 1461 0 4657 130.139 1.194 7.097 1 U 9.550e+02 0.00e+00 m 0 1466 0 1461 0 4658 130.139 1.076 7.097 1 U 3.743e+03 0.00e+00 m 0 1466 0 1461 0 4659 130.139 0.974 7.097 1 U 2.104e+03 0.00e+00 m 0 1466 0 1461 0 4660 130.139 0.835 7.097 1 U 7.240e+02 0.00e+00 m 0 1466 0 1461 0 4661 130.139 0.627 7.097 1 U 7.550e+02 0.00e+00 m 0 1466 0 1461 0 4662 131.806 1.080 6.720 1 U 5.254e+03 0.00e+00 m 0 1464 0 1460 0 4663 128.170 1.962 6.990 1 U 1.520e+03 0.00e+00 m 0 1468 0 1469 0 4664 128.170 1.867 6.990 1 U 1.222e+03 0.00e+00 m 0 1468 0 1469 0 4665 128.170 1.501 6.990 1 U 1.184e+03 0.00e+00 m 0 1468 0 1469 0 4666 128.170 1.021 6.990 1 U 1.772e+03 0.00e+00 m 0 1468 0 1469 0 4667 131.517 0.786 7.225 1 U 2.266e+03 0.00e+00 m 0 1707 0 1703 0 4668 131.517 0.884 7.225 1 U 1.028e+03 0.00e+00 m 0 1707 0 1703 0 4672 130.552 1.936 7.136 1 U 1.171e+03 0.00e+00 m 0 1709 0 1704 0 4673 130.552 1.798 7.136 1 U 6.430e+02 0.00e+00 m 0 1709 0 1704 0 4674 130.552 1.617 7.136 1 U 8.900e+02 0.00e+00 m 0 1709 0 1704 0 4675 130.552 1.503 7.136 1 U 6.210e+02 0.00e+00 m 0 1709 0 1704 0 4676 130.552 1.357 7.136 1 U 7.660e+02 0.00e+00 m 0 1709 0 1704 0 4677 130.552 1.081 7.136 1 U 1.154e+03 0.00e+00 m 0 1709 0 1704 0 4678 130.552 0.995 7.136 1 U 1.200e+03 0.00e+00 m 0 1709 0 1704 0 4679 130.552 0.810 7.136 1 U 2.136e+03 0.00e+00 m 0 1709 0 1704 0 4681 129.169 1.928 7.083 1 U 1.187e+03 0.00e+00 m 0 1711 0 1712 0 4682 129.169 1.625 7.083 1 U 1.210e+03 0.00e+00 m 0 1711 0 1712 0 4683 129.169 1.534 7.083 1 U 7.200e+02 0.00e+00 m 0 1711 0 1712 0 4684 129.169 0.971 7.083 1 U 1.556e+03 0.00e+00 m 0 1711 0 1712 0 4685 129.169 0.790 7.083 1 U 2.494e+03 0.00e+00 m 0 1711 0 1712 0 4686 132.425 2.229 6.984 1 U 1.522e+03 0.00e+00 m 0 1877 0 1873 0 4687 132.425 2.060 6.984 1 U 2.113e+03 0.00e+00 m 0 1877 0 1873 0 4688 132.425 1.796 6.984 1 U 7.880e+02 0.00e+00 m 0 1877 0 1873 0 4689 132.425 1.572 6.984 1 U 1.680e+03 0.00e+00 m 0 1877 0 1873 0 4690 132.425 1.418 6.984 1 U 9.070e+02 0.00e+00 m 0 1877 0 1873 0 4691 132.425 0.898 6.984 1 U 1.210e+03 0.00e+00 m 0 1877 0 1873 0 4692 132.425 0.776 6.984 1 U 2.150e+03 0.00e+00 m 0 1877 0 1873 0 4693 132.425 0.685 6.984 1 U 4.681e+03 0.00e+00 m 0 1877 0 1873 0 4694 132.425 0.618 6.984 1 U 2.232e+03 0.00e+00 m 0 1877 0 1873 0 4695 132.425 0.508 6.984 1 U 1.448e+03 0.00e+00 m 0 1877 0 1873 0 4696 132.425 0.390 6.984 1 U 2.751e+03 0.00e+00 m 0 1877 0 1873 0 4697 132.425 6.870 6.984 1 U 3.233e+03 0.00e+00 m 0 1877 0 1873 0 4698 132.425 7.835 6.984 1 U 1.164e+03 0.00e+00 m 0 1877 0 1873 0 4699 132.425 8.320 6.984 1 U 7.820e+02 0.00e+00 m 0 1877 0 1873 0 4700 129.643 8.833 6.790 1 U 1.476e+03 0.00e+00 m 0 2204 0 2200 0 4701 129.438 8.703 7.019 1 U 1.100e+03 0.00e+00 m 0 2208 0 2209 0 4702 129.643 2.068 6.790 1 U 1.618e+03 0.00e+00 m 0 2204 0 2200 0 4703 129.643 1.926 6.790 1 U 1.065e+03 0.00e+00 m 0 2204 0 2200 0 4704 129.643 1.848 6.790 1 U 1.116e+03 0.00e+00 m 0 2204 0 2200 0 4705 129.643 1.757 6.790 1 U 1.129e+03 0.00e+00 m 0 2204 0 2200 0 4706 129.643 1.619 6.790 1 U 8.090e+02 0.00e+00 m 0 2204 0 2200 0 4707 129.643 0.843 6.790 1 U 5.881e+03 0.00e+00 m 0 2204 0 2200 0 4708 129.643 0.729 6.790 1 U 1.676e+03 0.00e+00 m 0 2204 0 2200 0 4709 129.643 0.623 6.790 1 U 2.155e+03 0.00e+00 m 0 2204 0 2200 0 4710 129.643 0.056 6.790 1 U 1.532e+03 0.00e+00 m 0 2204 0 2200 0 4711 129.438 5.272 7.019 1 U 8.160e+02 0.00e+00 m 0 2208 0 2209 0 4712 129.438 2.100 7.019 1 U 7.890e+02 0.00e+00 m 0 2208 0 2209 0 4713 129.438 1.891 7.019 1 U 9.850e+02 0.00e+00 m 0 2208 0 2209 0 4714 129.438 1.796 7.019 1 U 2.192e+03 0.00e+00 m 0 2208 0 2209 0 4715 129.438 1.347 7.019 1 U 8.470e+02 0.00e+00 m 0 2208 0 2209 0 4716 129.438 0.796 7.019 1 U 1.500e+03 0.00e+00 m 0 2208 0 2209 0 4717 129.438 0.048 7.019 1 U 1.437e+03 0.00e+00 m 0 2208 0 2209 0 4718 132.650 0.106 6.787 1 U 6.450e+02 0.00e+00 m 0 495 0 491 0 4719 117.793 0.112 6.585 1 U 4.200e+02 0.00e+00 m 0 497 0 492 0 4720 129.643 3.258 6.790 1 U 3.365e+03 0.00e+00 m 0 2204 0 2200 0 4721 129.169 0.520 7.083 1 U 5.890e+02 0.00e+00 m 0 1711 0 1712 0 4723 131.362 6.716 7.139 1 U 1.526e+03 0.00e+00 m 0 2206 0 2201 0 4725 132.040 8.308 6.856 1 U 1.015e+03 0.00e+00 m 0 1398 0 1394 0 4727 131.362 1.355 7.139 1 U 3.313e+03 0.00e+00 m 0 2206 0 2201 0 4728 131.362 1.803 7.139 1 U 2.727e+03 0.00e+00 m 0 2206 0 2201 0 4729 131.362 2.057 7.139 1 U 1.590e+03 0.00e+00 m 0 2206 0 2201 0 4730 131.362 1.634 7.139 1 U 1.295e+03 0.00e+00 m 0 2206 0 2201 0 4731 131.362 1.905 7.139 1 U 1.729e+03 0.00e+00 m 0 2206 0 2201 0 4732 131.362 0.807 7.139 1 U 3.965e+03 0.00e+00 m 0 2206 0 2201 0 4734 131.362 0.042 7.139 1 U 1.789e+03 0.00e+00 m 0 2206 0 2201 0 4735 118.203 0.739 6.717 1 U 6.347e+03 0.00e+00 m 0 1879 0 1874 0 4738 131.362 9.063 7.139 1 U 3.770e+02 0.00e+00 m 0 2206 0 2201 0 4739 131.362 5.272 7.139 1 U 8.020e+02 0.00e+00 m 0 2206 0 2201 0 4740 131.517 1.654 7.225 1 U 6.420e+02 0.00e+00 m 0 1707 0 1703 0 4741 129.169 0.381 7.083 1 U 5.580e+02 0.00e+00 m 0 1711 0 1712 0 4742 130.552 0.372 7.136 1 U 7.770e+02 0.00e+00 m 0 1709 0 1704 0