# Number of dimensions 3 #INAME 1 13C #INAME 2 H1 #INAME 3 1H 4525 119.655 4.630 7.056 2 U 5.290e+02 0.00e+00 m 0 148 141 152 0 4526 119.655 3.152 7.056 2 U 1.129e+03 0.00e+00 m 0 148 143 152 0 4527 119.655 3.085 7.056 2 U 1.566e+03 0.00e+00 m 0 148 144 152 0 4528 119.655 7.056 7.056 2 U 1.520e+05 0.00e+00 m 0 148 152 152 0 4532 127.001 4.596 7.283 2 U 4.107e+03 0.00e+00 m 0 293 287 298 0 4533 127.001 3.704 7.283 2 U 6.450e+02 0.00e+00 m 0 293 289 298 0 4534 127.001 3.224 7.283 2 U 1.309e+03 0.00e+00 m 0 293 290 298 0 4535 127.001 7.283 7.283 2 U 3.663e+04 0.00e+00 m 0 293 298 298 0 4537 127.001 10.207 7.283 2 U 5.793e+03 0.00e+00 m 0 293 302 298 0 4542 120.472 7.544 7.544 2 U 4.618e+03 0.00e+00 m 0 295 299 299 0 4544 120.472 6.889 7.544 2 U 1.510e+03 0.00e+00 m 0 295 303 299 0 4548 120.482 7.544 6.889 2 U 1.321e+03 0.00e+00 m 0 300 299 303 0 4550 120.482 6.889 6.889 2 U 4.664e+03 0.00e+00 m 0 300 303 303 0 4552 120.482 6.792 6.889 2 U 1.361e+03 0.00e+00 m 0 300 306 303 0 4555 114.077 10.207 7.331 2 U 2.133e+03 0.00e+00 m 0 301 302 305 0 4556 114.077 6.889 7.331 2 U 9.060e+02 0.00e+00 m 0 301 303 305 0 4557 114.077 7.331 7.331 2 U 2.500e+04 0.00e+00 m 0 301 305 305 0 4558 114.077 6.792 7.331 2 U 4.470e+03 0.00e+00 m 0 301 306 305 0 4560 122.827 7.544 6.792 2 U 4.450e+02 0.00e+00 m 0 304 299 306 0 4562 122.827 6.889 6.792 2 U 4.084e+03 0.00e+00 m 0 304 303 306 0 4563 122.827 7.331 6.792 2 U 3.721e+03 0.00e+00 m 0 304 305 306 0 4564 122.827 6.792 6.792 2 U 1.556e+04 0.00e+00 m 0 304 306 306 0 4565 131.204 4.338 7.119 2 U 1.002e+03 0.00e+00 m 0 629 620 625 0 4566 131.204 2.899 7.119 2 U 1.164e+03 0.00e+00 m 0 629 622 625 0 4567 131.204 3.347 7.119 2 U 1.269e+03 0.00e+00 m 0 629 623 625 0 4568 131.204 7.119 7.119 2 U 2.134e+04 0.00e+00 m 0 629 625 625 0 4569 131.204 7.221 7.119 2 U 1.226e+04 0.00e+00 m 0 629 626 625 0 4570 131.204 7.295 7.119 2 U 3.539e+03 0.00e+00 m 0 629 634 625 0 4571 131.064 7.119 7.221 2 U 1.035e+04 0.00e+00 m 0 631 625 626 0 4572 131.064 7.221 7.221 2 U 2.452e+04 0.00e+00 m 0 631 626 626 0 4573 131.064 7.295 7.221 2 U 1.207e+04 0.00e+00 m 0 631 634 626 0 4574 129.716 7.119 7.295 2 U 1.116e+03 0.00e+00 m 0 633 625 634 0 4575 129.716 7.221 7.295 2 U 5.584e+03 0.00e+00 m 0 633 626 634 0 4576 129.716 7.295 7.295 2 U 1.245e+04 0.00e+00 m 0 633 634 634 0 4577 133.935 4.823 7.199 2 U 3.434e+03 0.00e+00 m 0 1115 1106 1111 0 4578 133.935 2.837 7.199 2 U 8.112e+03 0.00e+00 m 0 1115 1108 1111 0 4579 133.935 2.834 7.199 2 U 8.112e+03 0.00e+00 m 0 1115 1109 1111 0 4580 133.935 7.199 7.199 2 U 5.592e+04 0.00e+00 m 0 1115 1111 1111 0 4581 133.935 6.787 7.199 2 U 1.459e+04 0.00e+00 m 0 1115 1112 1111 0 4582 117.590 7.199 6.787 2 U 1.770e+04 0.00e+00 m 0 1117 1111 1112 0 4583 117.590 6.787 6.787 2 U 7.957e+04 0.00e+00 m 0 1117 1112 1112 0 4596 133.891 4.818 7.275 2 U 1.200e+03 0.00e+00 m 0 1592 1583 1588 0 4597 133.891 3.507 7.275 2 U 2.215e+03 0.00e+00 m 0 1592 1585 1588 0 4598 133.891 2.935 7.275 2 U 3.398e+03 0.00e+00 m 0 1592 1586 1588 0 4599 133.891 7.275 7.275 2 U 2.564e+04 0.00e+00 m 0 1592 1588 1588 0 4600 133.891 7.244 7.275 2 U 2.275e+04 0.00e+00 m 0 1592 1589 1588 0 4601 133.891 7.081 7.275 2 U 2.675e+03 0.00e+00 m 0 1592 1597 1588 0 4602 130.774 7.275 7.244 2 U 1.725e+04 0.00e+00 m 0 1594 1588 1589 0 4603 130.774 7.244 7.244 2 U 3.081e+04 0.00e+00 m 0 1594 1589 1589 0 4604 130.774 7.081 7.244 2 U 8.805e+03 0.00e+00 m 0 1594 1597 1589 0 4606 129.000 7.244 7.081 2 U 9.225e+03 0.00e+00 m 0 1596 1589 1597 0 4607 129.000 7.081 7.081 2 U 1.900e+04 0.00e+00 m 0 1596 1597 1597 0 4608 133.307 4.036 7.223 2 U 4.005e+03 0.00e+00 m 0 1683 1674 1679 0 4609 133.307 3.040 7.223 2 U 4.044e+03 0.00e+00 m 0 1683 1676 1679 0 4610 133.307 2.997 7.223 2 U 4.857e+03 0.00e+00 m 0 1683 1677 1679 0 4611 133.307 7.223 7.223 2 U 4.686e+04 0.00e+00 m 0 1683 1679 1679 0 4612 133.307 6.869 7.223 2 U 1.165e+04 0.00e+00 m 0 1683 1680 1679 0 4613 117.785 7.223 6.869 2 U 1.429e+04 0.00e+00 m 0 1685 1679 1680 0 4614 117.785 6.869 6.869 2 U 6.381e+04 0.00e+00 m 0 1685 1680 1680 0 4615 131.766 4.006 7.189 2 U 5.230e+03 0.00e+00 m 0 1763 1754 1759 0 4616 131.766 3.111 7.189 2 U 4.090e+03 0.00e+00 m 0 1763 1756 1759 0 4617 131.766 2.842 7.189 2 U 4.834e+03 0.00e+00 m 0 1763 1757 1759 0 4618 131.766 7.189 7.189 2 U 5.438e+04 0.00e+00 m 0 1763 1759 1759 0 4619 131.766 6.986 7.189 2 U 1.732e+04 0.00e+00 m 0 1763 1760 1759 0 4620 131.766 6.753 7.189 2 U 3.076e+03 0.00e+00 m 0 1763 1768 1759 0 4621 129.891 7.189 6.986 2 U 1.486e+04 0.00e+00 m 0 1765 1759 1760 0 4622 129.891 6.986 6.986 2 U 4.788e+04 0.00e+00 m 0 1765 1760 1760 0 4623 129.891 6.753 6.986 2 U 1.237e+04 0.00e+00 m 0 1765 1768 1760 0 4624 127.425 7.189 6.753 2 U 2.013e+03 0.00e+00 m 0 1767 1759 1768 0 4625 127.425 6.986 6.753 2 U 1.093e+04 0.00e+00 m 0 1767 1760 1768 0 4626 127.425 6.753 6.753 2 U 2.137e+04 0.00e+00 m 0 1767 1768 1768 0 4627 127.001 1.446 7.283 1 U 1.102e+03 0.00e+00 m 0 293 0 298 0 4628 127.001 1.305 7.283 1 U 5.950e+02 0.00e+00 m 0 293 0 298 0 4629 127.001 0.648 7.283 1 U 1.032e+03 0.00e+00 m 0 293 0 298 0 4630 127.001 0.053 7.283 1 U 1.492e+03 0.00e+00 m 0 293 0 298 0 4631 127.001 4.508 7.283 1 U 8.170e+02 0.00e+00 m 0 293 0 298 0 4632 127.001 8.258 7.283 1 U 4.560e+02 0.00e+00 m 0 293 0 298 0 4634 127.001 5.520 7.283 1 U 4.890e+02 0.00e+00 m 0 293 0 298 0 4635 127.001 6.125 7.283 1 U 4.800e+02 0.00e+00 m 0 293 0 298 0 4636 120.472 6.794 7.544 1 U 9.370e+02 0.00e+00 m 0 295 0 299 0 4637 120.472 4.231 7.544 1 U 4.390e+02 0.00e+00 m 0 295 0 299 0 4638 120.472 3.708 7.544 1 U 5.020e+02 0.00e+00 m 0 295 0 299 0 4639 120.472 3.200 7.544 1 U 5.210e+02 0.00e+00 m 0 295 0 299 0 4640 120.472 1.323 7.544 1 U 8.030e+02 0.00e+00 m 0 295 0 299 0 4641 120.472 0.684 7.544 1 U 4.570e+02 0.00e+00 m 0 295 0 299 0 4642 120.472 0.233 7.544 1 U 4.670e+02 0.00e+00 m 0 295 0 299 0 4643 120.482 1.317 6.889 1 U 6.560e+02 0.00e+00 m 0 300 0 303 0 4644 120.482 1.161 6.889 1 U 4.970e+02 0.00e+00 m 0 300 0 303 0 4645 120.482 0.853 6.889 1 U 6.440e+02 0.00e+00 m 0 300 0 303 0 4646 120.482 0.702 6.889 1 U 6.940e+02 0.00e+00 m 0 300 0 303 0 4647 120.482 0.211 6.889 1 U 3.360e+02 0.00e+00 m 0 300 0 303 0 4648 114.077 3.549 7.331 1 U 2.238e+03 0.00e+00 m 0 301 0 305 0 4649 114.077 1.765 7.331 1 U 1.046e+03 0.00e+00 m 0 301 0 305 0 4650 114.077 1.374 7.331 1 U 6.570e+02 0.00e+00 m 0 301 0 305 0 4651 114.077 1.123 7.331 1 U 7.120e+02 0.00e+00 m 0 301 0 305 0 4652 114.077 0.988 7.331 1 U 5.254e+03 0.00e+00 m 0 301 0 305 0 4653 114.077 0.690 7.331 1 U 1.046e+03 0.00e+00 m 0 301 0 305 0 4654 114.077 0.216 7.331 1 U 9.970e+02 0.00e+00 m 0 301 0 305 0 4655 114.077 0.059 7.331 1 U 1.058e+03 0.00e+00 m 0 301 0 305 0 4656 114.077 0.842 7.331 1 U 6.590e+02 0.00e+00 m 0 301 0 305 0 4657 122.827 3.555 6.792 1 U 8.760e+02 0.00e+00 m 0 304 0 306 0 4658 122.827 2.240 6.792 1 U 9.540e+02 0.00e+00 m 0 304 0 306 0 4659 122.827 1.770 6.792 1 U 3.458e+03 0.00e+00 m 0 304 0 306 0 4660 122.827 1.296 6.792 1 U 4.110e+02 0.00e+00 m 0 304 0 306 0 4661 122.827 1.123 6.792 1 U 3.193e+03 0.00e+00 m 0 304 0 306 0 4662 122.827 0.983 6.792 1 U 2.218e+03 0.00e+00 m 0 304 0 306 0 4663 122.827 0.837 6.792 1 U 1.137e+03 0.00e+00 m 0 304 0 306 0 4664 122.827 0.706 6.792 1 U 2.030e+03 0.00e+00 m 0 304 0 306 0 4665 122.827 0.211 6.792 1 U 1.359e+03 0.00e+00 m 0 304 0 306 0 4666 131.204 1.780 7.119 1 U 5.660e+02 0.00e+00 m 0 629 0 625 0 4667 131.204 1.649 7.119 1 U 5.350e+02 0.00e+00 m 0 629 0 625 0 4668 131.204 1.199 7.119 1 U 1.752e+03 0.00e+00 m 0 629 0 625 0 4669 131.204 0.916 7.119 1 U 1.761e+03 0.00e+00 m 0 629 0 625 0 4670 131.204 0.979 7.119 1 U 1.335e+03 0.00e+00 m 0 629 0 625 0 4671 131.204 0.502 7.119 1 U 8.700e+02 0.00e+00 m 0 629 0 625 0 4672 131.204 0.161 7.119 1 U 7.360e+02 0.00e+00 m 0 629 0 625 0 4673 131.204 8.509 7.119 1 U 8.730e+02 0.00e+00 m 0 629 0 625 0 4676 129.716 3.736 7.295 1 U 6.480e+02 0.00e+00 m 0 633 0 634 0 4677 129.716 1.632 7.295 1 U 5.190e+02 0.00e+00 m 0 633 0 634 0 4678 129.716 0.935 7.295 1 U 1.652e+03 0.00e+00 m 0 633 0 634 0 4679 131.064 0.925 7.221 1 U 1.492e+03 0.00e+00 m 0 631 0 626 0 4680 131.064 0.982 7.221 1 U 1.883e+03 0.00e+00 m 0 631 0 626 0 4681 131.064 2.907 7.221 1 U 5.180e+02 0.00e+00 m 0 631 0 626 0 4682 133.935 4.289 7.199 1 U 8.580e+02 0.00e+00 m 0 1115 0 1111 0 4683 117.590 4.293 6.787 1 U 2.795e+03 0.00e+00 m 0 1117 0 1112 0 4684 133.935 4.148 7.199 1 U 6.970e+02 0.00e+00 m 0 1115 0 1111 0 4685 133.935 3.903 7.199 1 U 1.021e+03 0.00e+00 m 0 1115 0 1111 0 4686 133.935 3.579 7.199 1 U 1.271e+03 0.00e+00 m 0 1115 0 1111 0 4687 133.935 1.759 7.199 1 U 6.650e+02 0.00e+00 m 0 1115 0 1111 0 4688 133.935 2.072 7.199 1 U 2.450e+02 0.00e+00 m 0 1115 0 1111 0 4689 133.935 1.430 7.199 1 U 8.840e+02 0.00e+00 m 0 1115 0 1111 0 4690 133.935 0.960 7.199 1 U 4.370e+02 0.00e+00 m 0 1115 0 1111 0 4691 133.935 0.694 7.199 1 U 1.089e+03 0.00e+00 m 0 1115 0 1111 0 4692 117.590 4.132 6.787 1 U 2.417e+03 0.00e+00 m 0 1117 0 1112 0 4693 117.590 3.574 6.787 1 U 1.375e+03 0.00e+00 m 0 1117 0 1112 0 4694 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1.153e+03 0.00e+00 m 0 1683 0 1679 0 4740 133.307 2.633 7.223 1 U 2.289e+03 0.00e+00 m 0 1683 0 1679 0 4741 133.307 2.529 7.223 1 U 2.360e+03 0.00e+00 m 0 1683 0 1679 0 4742 133.307 1.970 7.223 1 U 4.900e+02 0.00e+00 m 0 1683 0 1679 0 4743 133.307 1.777 7.223 1 U 7.400e+02 0.00e+00 m 0 1683 0 1679 0 4744 133.307 1.412 7.223 1 U 7.270e+02 0.00e+00 m 0 1683 0 1679 0 4745 133.307 1.263 7.223 1 U 3.726e+03 0.00e+00 m 0 1683 0 1679 0 4746 133.307 1.000 7.223 1 U 4.120e+02 0.00e+00 m 0 1683 0 1679 0 4747 133.307 0.682 7.223 1 U 9.010e+02 0.00e+00 m 0 1683 0 1679 0 4748 133.307 0.568 7.223 1 U 2.538e+03 0.00e+00 m 0 1683 0 1679 0 4749 117.785 3.739 6.869 1 U 1.070e+03 0.00e+00 m 0 1685 0 1680 0 4750 117.785 3.118 6.869 1 U 1.891e+03 0.00e+00 m 0 1685 0 1680 0 4751 117.785 3.003 6.869 1 U 7.320e+02 0.00e+00 m 0 1685 0 1680 0 4752 117.785 2.831 6.869 1 U 1.911e+03 0.00e+00 m 0 1685 0 1680 0 4753 117.785 2.638 6.869 1 U 1.526e+03 0.00e+00 m 0 1685 0 1680 0 4754 117.785 2.534 6.869 1 U 1.701e+03 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