# Number of dimensions 3 #INAME 1 13C #INAME 2 H1 #INAME 3 1H 4501 132.249 5.143 6.435 2 U 4.044e+03 0.00e+00 m 0 75 66 71 0 4502 132.249 2.291 6.435 2 U 3.658e+03 0.00e+00 m 0 75 68 71 0 4503 132.249 2.458 6.435 2 U 4.328e+03 0.00e+00 m 0 75 69 71 0 4504 132.249 6.435 6.435 2 U 1.085e+05 0.00e+00 m 0 75 71 71 0 4505 132.249 6.446 6.435 2 U 1.085e+05 0.00e+00 m 0 75 72 71 0 4506 118.201 6.435 6.446 2 U 1.349e+05 0.00e+00 m 0 77 71 72 0 4507 118.201 6.446 6.446 2 U 1.349e+05 0.00e+00 m 0 77 72 72 0 4508 131.894 3.926 6.825 2 U 5.672e+03 0.00e+00 m 0 758 749 754 0 4509 131.894 2.314 6.825 2 U 3.265e+03 0.00e+00 m 0 758 751 754 0 4510 131.894 2.638 6.825 2 U 3.462e+03 0.00e+00 m 0 758 752 754 0 4511 131.894 6.825 6.825 2 U 1.018e+05 0.00e+00 m 0 758 754 754 0 4512 131.894 6.857 6.825 2 U 5.058e+04 0.00e+00 m 0 758 755 754 0 4513 118.201 6.825 6.857 2 U 1.542e+05 0.00e+00 m 0 760 754 755 0 4514 118.201 6.857 6.857 2 U 1.278e+05 0.00e+00 m 0 760 755 755 0 4515 129.629 4.520 6.662 2 U 2.360e+03 0.00e+00 m 0 833 824 829 0 4516 129.629 2.987 6.662 2 U 1.662e+03 0.00e+00 m 0 833 826 829 0 4517 129.629 2.967 6.662 2 U 1.968e+03 0.00e+00 m 0 833 827 829 0 4518 129.629 6.662 6.662 2 U 1.625e+04 0.00e+00 m 0 833 829 829 0 4519 129.629 6.507 6.662 2 U 6.371e+03 0.00e+00 m 0 833 830 829 0 4520 129.629 6.139 6.662 2 U 8.690e+02 0.00e+00 m 0 833 838 829 0 4521 129.731 6.662 6.507 2 U 7.737e+03 0.00e+00 m 0 835 829 830 0 4522 129.731 6.507 6.507 2 U 1.875e+04 0.00e+00 m 0 835 830 830 0 4523 129.731 6.139 6.507 2 U 2.723e+03 0.00e+00 m 0 835 838 830 0 4524 127.521 6.662 6.139 2 U 9.980e+02 0.00e+00 m 0 837 829 838 0 4525 127.521 6.507 6.139 2 U 6.821e+03 0.00e+00 m 0 837 830 838 0 4526 127.521 6.139 6.139 2 U 2.767e+04 0.00e+00 m 0 837 838 838 0 4527 127.008 4.818 6.869 2 U 3.418e+03 0.00e+00 m 0 1673 1667 1678 0 4528 127.008 3.100 6.869 2 U 2.847e+03 0.00e+00 m 0 1673 1669 1678 0 4529 127.008 3.201 6.869 2 U 1.423e+03 0.00e+00 m 0 1673 1670 1678 0 4530 127.008 6.869 6.869 2 U 5.335e+04 0.00e+00 m 0 1673 1678 1678 0 4531 127.008 7.429 6.869 2 U 1.153e+03 0.00e+00 m 0 1673 1679 1678 0 4532 127.008 10.293 6.869 2 U 0.000e+00 0.00e+00 - 0 1673 1682 1678 0 4534 127.008 7.489 6.869 2 U 9.980e+02 0.00e+00 m 0 1673 1685 1678 0 4537 120.385 7.429 7.429 2 U 2.751e+04 0.00e+00 m 0 1675 1679 1679 0 4539 120.385 7.063 7.429 2 U 3.556e+03 0.00e+00 m 0 1675 1683 1679 0 4541 120.385 7.239 7.429 2 U 9.160e+02 0.00e+00 m 0 1675 1686 1679 0 4543 122.116 7.429 7.063 2 U 5.857e+03 0.00e+00 m 0 1680 1679 1683 0 4545 122.116 7.063 7.063 2 U 2.417e+04 0.00e+00 m 0 1680 1683 1683 0 4546 122.116 7.489 7.063 2 U 3.925e+03 0.00e+00 m 0 1680 1685 1683 0 4547 122.116 7.239 7.063 2 U 6.267e+03 0.00e+00 m 0 1680 1686 1683 0 4550 114.385 10.293 7.489 2 U 0.000e+00 0.00e+00 - 0 1681 1682 1685 0 4551 114.385 7.063 7.489 2 U 1.109e+03 0.00e+00 m 0 1681 1683 1685 0 4552 114.385 7.489 7.489 2 U 5.645e+04 0.00e+00 m 0 1681 1685 1685 0 4553 114.385 7.239 7.489 2 U 8.589e+03 0.00e+00 m 0 1681 1686 1685 0 4555 124.647 7.429 7.239 2 U 4.624e+03 0.00e+00 m 0 1684 1679 1686 0 4556 124.647 10.293 7.239 2 U 0.000e+00 0.00e+00 - 0 1684 1682 1686 0 4557 124.647 7.063 7.239 2 U 8.521e+03 0.00e+00 m 0 1684 1683 1686 0 4558 124.647 7.489 7.239 2 U 9.350e+03 0.00e+00 m 0 1684 1685 1686 0 4559 124.647 7.239 7.239 2 U 3.318e+04 0.00e+00 m 0 1684 1686 1686 0 4560 131.423 4.496 7.031 2 U 2.417e+03 0.00e+00 m 0 1761 1752 1757 0 4561 131.423 3.098 7.031 2 U 1.928e+03 0.00e+00 m 0 1761 1754 1757 0 4562 131.423 3.469 7.031 2 U 1.648e+03 0.00e+00 m 0 1761 1755 1757 0 4563 131.423 7.031 7.031 2 U 2.465e+04 0.00e+00 m 0 1761 1757 1757 0 4564 131.423 6.960 7.031 2 U 1.704e+04 0.00e+00 m 0 1761 1758 1757 0 4565 131.423 7.064 7.031 2 U 9.566e+03 0.00e+00 m 0 1761 1766 1757 0 4566 131.395 7.031 6.960 2 U 8.555e+03 0.00e+00 m 0 1763 1757 1758 0 4567 131.395 6.960 6.960 2 U 1.224e+04 0.00e+00 m 0 1763 1758 1758 0 4568 131.395 7.064 6.960 2 U 3.410e+03 0.00e+00 m 0 1763 1766 1758 0 4569 130.846 7.031 7.064 2 U 1.003e+04 0.00e+00 m 0 1765 1757 1766 0 4570 130.846 6.960 7.064 2 U 6.644e+03 0.00e+00 m 0 1765 1758 1766 0 4571 130.846 7.064 7.064 2 U 7.248e+03 0.00e+00 m 0 1765 1766 1766 0 4572 132.249 2.043 6.435 1 U 1.253e+03 0.00e+00 m 0 82 0 71 0 4573 132.249 1.698 6.435 1 U 3.533e+03 0.00e+00 m 0 75 0 71 0 4574 132.249 1.526 6.435 1 U 2.646e+03 0.00e+00 m 0 75 0 71 0 4575 132.249 1.316 6.435 1 U 1.235e+03 0.00e+00 m 0 75 0 71 0 4576 132.249 0.753 6.435 1 U 5.921e+03 0.00e+00 m 0 75 0 71 0 4577 132.249 0.688 6.435 1 U 4.794e+03 0.00e+00 m 0 75 0 71 0 4579 132.249 4.312 6.435 1 U 5.520e+02 0.00e+00 m 0 75 0 71 0 4581 118.201 5.142 6.446 1 U 1.005e+03 0.00e+00 m 0 77 0 72 0 4582 132.249 7.806 6.435 1 U 8.350e+02 0.00e+00 m 0 75 0 71 0 4583 132.249 8.346 6.435 1 U 1.857e+03 0.00e+00 m 0 75 0 71 0 4584 132.249 8.448 6.435 1 U 6.340e+02 0.00e+00 m 0 75 0 71 0 4585 132.249 8.914 6.435 1 U 8.220e+02 0.00e+00 m 0 75 0 71 0 4586 118.201 7.806 6.446 1 U 4.340e+02 0.00e+00 m 0 77 0 72 0 4588 118.201 4.526 6.446 1 U 7.290e+02 0.00e+00 m 0 77 0 72 0 4589 118.201 2.445 6.446 1 U 8.430e+02 0.00e+00 m 0 77 0 72 0 4590 118.201 2.282 6.446 1 U 9.520e+02 0.00e+00 m 0 77 0 72 0 4591 118.201 2.063 6.446 1 U 1.321e+03 0.00e+00 m 0 77 0 72 0 4592 118.201 1.695 6.446 1 U 3.450e+03 0.00e+00 m 0 77 0 72 0 4593 118.201 1.532 6.446 1 U 1.600e+03 0.00e+00 m 0 77 0 72 0 4594 118.201 1.324 6.446 1 U 2.022e+03 0.00e+00 m 0 77 0 72 0 4595 118.201 1.044 6.446 1 U 5.030e+02 0.00e+00 m 0 77 0 72 0 4596 118.201 0.770 6.446 1 U 6.700e+03 0.00e+00 m 0 77 0 72 0 4597 118.201 0.681 6.446 1 U 4.487e+03 0.00e+00 m 0 77 0 72 0 4598 118.201 0.881 6.446 1 U 1.604e+03 0.00e+00 m 0 77 0 72 0 4599 132.249 0.867 6.435 1 U 1.092e+03 0.00e+00 m 0 75 0 71 0 4600 131.894 7.644 6.825 1 U 5.650e+02 0.00e+00 m 0 758 0 754 0 4601 131.894 7.824 6.825 1 U 2.221e+03 0.00e+00 m 0 758 0 754 0 4602 131.894 3.854 6.825 1 U 4.272e+03 0.00e+00 m 0 758 0 754 0 4603 131.894 4.408 6.825 1 U 4.310e+02 0.00e+00 m 0 758 0 754 0 4605 131.894 6.485 6.825 1 U 6.550e+02 0.00e+00 m 0 758 0 754 0 4606 131.894 6.120 6.825 1 U 5.050e+02 0.00e+00 m 0 758 0 754 0 4607 118.201 7.815 6.857 1 U 7.700e+02 0.00e+00 m 0 760 0 755 0 4608 118.201 4.546 6.857 1 U 6.820e+02 0.00e+00 m 0 760 0 755 0 4609 118.201 4.408 6.857 1 U 1.450e+03 0.00e+00 m 0 760 0 755 0 4610 118.201 3.900 6.857 1 U 2.039e+03 0.00e+00 m 0 760 0 755 0 4611 131.894 2.084 6.825 1 U 7.910e+02 0.00e+00 m 0 765 0 754 0 4612 131.894 1.978 6.825 1 U 1.510e+03 0.00e+00 m 0 758 0 754 0 4613 131.894 1.636 6.825 1 U 6.240e+02 0.00e+00 m 0 758 0 754 0 4614 131.894 1.447 6.825 1 U 5.650e+02 0.00e+00 m 0 758 0 754 0 4615 131.894 1.341 6.825 1 U 6.980e+02 0.00e+00 m 0 758 0 754 0 4616 131.894 1.152 6.825 1 U 6.570e+02 0.00e+00 m 0 758 0 754 0 4617 131.894 0.815 6.825 1 U 5.945e+03 0.00e+00 m 0 758 0 754 0 4618 131.894 0.692 6.825 1 U 3.052e+03 0.00e+00 m 0 758 0 754 0 4619 131.894 0.912 6.825 1 U 2.486e+03 0.00e+00 m 0 758 0 754 0 4620 118.201 2.643 6.857 1 U 1.558e+03 0.00e+00 m 0 760 0 755 0 4621 118.201 2.278 6.857 1 U 7.620e+02 0.00e+00 m 0 760 0 755 0 4622 118.201 2.089 6.857 1 U 1.731e+03 0.00e+00 m 0 760 0 755 0 4623 118.201 1.969 6.857 1 U 7.650e+02 0.00e+00 m 0 760 0 755 0 4624 118.201 1.590 6.857 1 U 1.299e+03 0.00e+00 m 0 760 0 755 0 4625 118.201 1.484 6.857 1 U 7.570e+02 0.00e+00 m 0 760 0 755 0 4626 118.201 1.336 6.857 1 U 6.590e+02 0.00e+00 m 0 760 0 755 0 4627 118.201 0.828 6.857 1 U 6.757e+03 0.00e+00 m 0 760 0 755 0 4628 118.201 0.690 6.857 1 U 1.815e+03 0.00e+00 m 0 760 0 755 0 4629 118.201 0.907 6.857 1 U 2.791e+03 0.00e+00 m 0 760 0 755 0 4630 127.008 3.898 6.869 1 U 2.070e+03 0.00e+00 m 0 1673 0 1678 0 4631 127.008 2.104 6.869 1 U 1.305e+03 0.00e+00 m 0 1673 0 1678 0 4632 127.008 1.806 6.869 1 U 6.510e+02 0.00e+00 m 0 1673 0 1678 0 4633 127.008 1.472 6.869 1 U 4.290e+02 0.00e+00 m 0 1673 0 1678 0 4634 127.008 1.317 6.869 1 U 6.170e+02 0.00e+00 m 0 1673 0 1678 0 4635 127.008 0.996 6.869 1 U 9.112e+03 0.00e+00 m 0 1673 0 1678 0 4636 127.008 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6.960 1 U 6.640e+02 0.00e+00 m 0 1763 0 1758 0 4653 131.395 3.484 6.960 1 U 3.260e+02 0.00e+00 m 0 1763 0 1758 0 4654 131.395 3.092 6.960 1 U 5.080e+02 0.00e+00 m 0 1763 0 1758 0 4655 131.423 4.689 7.031 1 U 6.740e+02 0.00e+00 m 0 1761 0 1757 0 4656 131.423 8.210 7.031 1 U 1.168e+03 0.00e+00 m 0 1761 0 1757 0 4657 131.395 8.199 6.960 1 U 5.430e+02 0.00e+00 m 0 1763 0 1758 0 4658 124.647 4.779 7.239 1 U 8.100e+02 0.00e+00 m 0 1684 0 1686 0 4659 122.116 4.798 7.063 1 U 1.874e+03 0.00e+00 m 0 1680 0 1683 0 4660 122.116 2.109 7.063 1 U 6.820e+02 0.00e+00 m 0 1680 0 1683 0 4661 122.116 0.964 7.063 1 U 1.606e+03 0.00e+00 m 0 1680 0 1683 0 4662 122.116 0.804 7.063 1 U 1.164e+03 0.00e+00 m 0 1680 0 1683 0 4663 114.385 0.956 7.489 1 U 4.080e+02 0.00e+00 m 0 1681 0 1685 0 4664 124.647 0.943 7.239 1 U 9.440e+02 0.00e+00 m 0 1684 0 1686 0 4665 124.647 0.808 7.239 1 U 6.020e+02 0.00e+00 m 0 1684 0 1686 0 4666 114.385 4.347 7.489 1 U 4.170e+02 0.00e+00 m 0 1681 0 1685 0 4667 114.385 1.737 7.489 1 U 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