# Number of dimensions 3 #INAME 1 13C #INAME 2 H1 #INAME 3 1H 4529 131.484 5.406 7.111 2 U 2.711e+03 0.00e+00 m 0 250 241 246 0 4530 131.484 2.820 7.111 2 U 2.502e+03 0.00e+00 m 0 250 243 246 0 4531 131.484 2.709 7.111 2 U 1.863e+03 0.00e+00 m 0 250 244 246 0 4532 131.484 7.111 7.111 2 U 4.955e+04 0.00e+00 m 0 250 246 246 0 4533 131.484 7.013 7.111 2 U 1.568e+04 0.00e+00 m 0 250 247 246 0 4535 131.287 7.111 7.013 2 U 2.070e+04 0.00e+00 m 0 252 246 247 0 4536 131.287 7.013 7.013 2 U 5.540e+04 0.00e+00 m 0 252 247 247 0 4537 131.287 7.028 7.013 2 U 3.740e+04 0.00e+00 m 0 252 255 247 0 4538 129.384 7.111 7.028 2 U 5.431e+03 0.00e+00 m 0 254 246 255 0 4539 129.384 7.013 7.028 2 U 4.596e+04 0.00e+00 m 0 254 247 255 0 4540 129.384 7.028 7.028 2 U 5.863e+04 0.00e+00 m 0 254 255 255 0 4541 132.413 4.201 5.846 2 U 5.367e+03 0.00e+00 m 0 490 481 486 0 4542 132.413 3.092 5.846 2 U 6.877e+03 0.00e+00 m 0 490 483 486 0 4543 132.413 2.816 5.846 2 U 7.339e+03 0.00e+00 m 0 490 484 486 0 4544 132.413 5.846 5.846 2 U 1.076e+05 0.00e+00 m 0 490 486 486 0 4545 132.413 6.218 5.846 2 U 1.938e+04 0.00e+00 m 0 490 487 486 0 4546 119.058 5.846 6.218 2 U 1.966e+04 0.00e+00 m 0 492 486 487 0 4547 119.058 6.206 6.218 2 U 8.960e+04 0.00e+00 m 0 492 487 487 0 4548 131.909 4.333 7.427 2 U 5.294e+03 0.00e+00 m 0 513 504 509 0 4549 131.909 3.414 7.427 2 U 5.495e+03 0.00e+00 m 0 513 506 509 0 4550 131.909 2.765 7.427 2 U 6.355e+03 0.00e+00 m 0 513 507 509 0 4551 131.909 7.427 7.427 2 U 1.163e+05 0.00e+00 m 0 513 509 509 0 4552 131.909 6.879 7.427 2 U 1.702e+04 0.00e+00 m 0 513 510 509 0 4553 131.909 6.890 7.427 2 U 1.702e+04 0.00e+00 m 0 513 518 509 0 4554 130.249 7.427 6.879 2 U 1.072e+04 0.00e+00 m 0 515 509 510 0 4555 130.249 6.879 6.879 2 U 8.086e+04 0.00e+00 m 0 515 510 510 0 4556 130.249 6.890 6.879 2 U 8.086e+04 0.00e+00 m 0 515 518 510 0 4557 129.160 7.427 6.890 2 U 7.640e+02 0.00e+00 m 0 517 509 518 0 4558 129.160 6.879 6.890 2 U 3.304e+04 0.00e+00 m 0 517 510 518 0 4559 129.160 6.890 6.890 2 U 3.304e+04 0.00e+00 m 0 517 518 518 0 4560 132.119 4.771 7.172 2 U 4.470e+03 0.00e+00 m 0 880 871 876 0 4561 132.119 2.826 7.172 2 U 3.141e+03 0.00e+00 m 0 880 873 876 0 4562 132.119 3.161 7.172 2 U 3.285e+03 0.00e+00 m 0 880 874 876 0 4563 132.119 7.172 7.172 2 U 3.656e+05 0.00e+00 m 0 880 876 876 0 4564 132.119 6.848 7.172 2 U 6.599e+04 0.00e+00 m 0 880 877 876 0 4565 118.197 7.172 6.848 2 U 7.353e+04 0.00e+00 m 0 882 876 877 0 4566 118.197 6.848 6.848 2 U 4.283e+05 0.00e+00 m 0 882 877 877 0 4567 131.419 4.818 7.050 2 U 9.240e+02 0.00e+00 m 0 1133 1124 1129 0 4568 131.419 3.435 7.050 2 U 1.745e+03 0.00e+00 m 0 1133 1126 1129 0 4569 131.419 2.779 7.050 2 U 1.786e+03 0.00e+00 m 0 1133 1127 1129 0 4570 131.419 7.050 7.050 2 U 2.555e+04 0.00e+00 m 0 1133 1129 1129 0 4571 131.419 6.970 7.050 2 U 7.464e+03 0.00e+00 m 0 1133 1130 1129 0 4572 131.419 6.820 7.050 2 U 5.940e+02 0.00e+00 m 0 1133 1138 1129 0 4573 130.880 7.050 6.970 2 U 1.932e+04 0.00e+00 m 0 1135 1129 1130 0 4574 130.880 6.970 6.970 2 U 1.016e+05 0.00e+00 m 0 1135 1130 1130 0 4575 130.880 6.820 6.970 2 U 6.026e+03 0.00e+00 m 0 1135 1138 1130 0 4576 128.112 7.050 6.820 2 U 3.993e+03 0.00e+00 m 0 1137 1129 1138 0 4577 128.112 6.970 6.820 2 U 1.272e+04 0.00e+00 m 0 1137 1130 1138 0 4578 128.112 6.820 6.820 2 U 3.818e+04 0.00e+00 m 0 1137 1138 1138 0 4579 126.579 4.363 5.256 2 U 8.010e+02 0.00e+00 m 0 1304 1298 1309 0 4580 126.579 2.538 5.256 2 U 4.476e+03 0.00e+00 m 0 1304 1300 1309 0 4581 126.579 3.093 5.256 2 U 2.695e+03 0.00e+00 m 0 1304 1301 1309 0 4582 126.579 5.256 5.256 2 U 1.129e+05 0.00e+00 m 0 1304 1309 1309 0 4584 126.579 9.781 5.256 2 U 8.282e+03 0.00e+00 m 0 1304 1313 1309 0 4589 120.507 7.390 7.390 2 U 6.117e+04 0.00e+00 m 0 1306 1310 1310 0 4591 120.507 7.037 7.390 2 U 2.486e+03 0.00e+00 m 0 1306 1314 1310 0 4595 121.570 7.390 7.037 2 U 4.440e+02 0.00e+00 m 0 1311 1310 1314 0 4597 121.570 7.037 7.037 2 U 6.735e+04 0.00e+00 m 0 1311 1314 1314 0 4598 121.570 7.339 7.037 2 U 2.312e+03 0.00e+00 m 0 1311 1316 1314 0 4599 121.570 7.136 7.037 2 U 1.035e+04 0.00e+00 m 0 1311 1317 1314 0 4602 114.077 9.781 7.339 2 U 2.900e+03 0.00e+00 m 0 1312 1313 1316 0 4603 114.077 7.037 7.339 2 U 2.340e+03 0.00e+00 m 0 1312 1314 1316 0 4604 114.077 7.339 7.339 2 U 1.131e+05 0.00e+00 m 0 1312 1316 1316 0 4605 114.077 7.136 7.339 2 U 2.735e+04 0.00e+00 m 0 1312 1317 1316 0 4609 124.251 7.037 7.136 2 U 1.722e+04 0.00e+00 m 0 1315 1314 1317 0 4610 124.251 7.339 7.136 2 U 2.384e+04 0.00e+00 m 0 1315 1316 1317 0 4611 124.251 7.136 7.136 2 U 1.189e+05 0.00e+00 m 0 1315 1317 1317 0 4612 131.982 4.659 7.557 2 U 3.897e+03 0.00e+00 m 0 1331 1322 1327 0 4613 131.982 3.428 7.557 2 U 3.698e+03 0.00e+00 m 0 1331 1324 1327 0 4614 131.982 3.483 7.557 2 U 3.510e+03 0.00e+00 m 0 1331 1325 1327 0 4615 131.982 7.557 7.557 2 U 5.863e+04 0.00e+00 m 0 1331 1327 1327 0 4616 131.982 6.985 7.557 2 U 4.760e+03 0.00e+00 m 0 1331 1328 1327 0 4617 131.982 6.948 7.557 2 U 2.141e+03 0.00e+00 m 0 1331 1336 1327 0 4618 131.088 7.557 6.985 2 U 3.863e+03 0.00e+00 m 0 1333 1327 1328 0 4619 131.088 6.985 6.985 2 U 5.881e+04 0.00e+00 m 0 1333 1328 1328 0 4620 131.088 6.948 6.985 2 U 2.854e+04 0.00e+00 m 0 1333 1336 1328 0 4621 129.710 7.557 6.948 2 U 1.255e+03 0.00e+00 m 0 1335 1327 1336 0 4622 129.710 6.985 6.948 2 U 4.152e+04 0.00e+00 m 0 1335 1328 1336 0 4623 129.710 6.948 6.948 2 U 5.309e+04 0.00e+00 m 0 1335 1336 1336 0 4624 131.902 4.483 6.220 2 U 1.462e+03 0.00e+00 m 0 1412 1403 1408 0 4625 131.902 2.177 6.220 2 U 4.147e+03 0.00e+00 m 0 1412 1405 1408 0 4626 131.902 2.871 6.220 2 U 4.601e+03 0.00e+00 m 0 1412 1406 1408 0 4627 131.902 6.220 6.220 2 U 1.723e+05 0.00e+00 m 0 1412 1408 1408 0 4628 131.902 6.947 6.220 2 U 1.645e+04 0.00e+00 m 0 1412 1409 1408 0 4629 131.902 6.980 6.220 2 U 7.623e+03 0.00e+00 m 0 1412 1417 1408 0 4630 130.769 6.220 6.947 2 U 1.314e+04 0.00e+00 m 0 1414 1408 1409 0 4631 130.769 6.947 6.947 2 U 1.303e+05 0.00e+00 m 0 1414 1409 1409 0 4632 130.769 6.980 6.947 2 U 8.767e+04 0.00e+00 m 0 1414 1417 1409 0 4633 128.632 6.220 6.980 2 U 2.337e+03 0.00e+00 m 0 1416 1408 1417 0 4634 128.632 6.947 6.980 2 U 3.059e+04 0.00e+00 m 0 1416 1409 1417 0 4635 128.632 6.980 6.980 2 U 6.963e+04 0.00e+00 m 0 1416 1417 1417 0 4636 131.480 4.767 7.329 2 U 2.968e+03 0.00e+00 m 0 1556 1547 1552 0 4637 131.480 3.195 7.329 2 U 2.578e+03 0.00e+00 m 0 1556 1549 1552 0 4638 131.480 2.883 7.329 2 U 2.956e+03 0.00e+00 m 0 1556 1550 1552 0 4639 131.480 7.329 7.329 2 U 9.949e+04 0.00e+00 m 0 1556 1552 1552 0 4640 131.480 7.169 7.329 2 U 1.081e+04 0.00e+00 m 0 1556 1553 1552 0 4641 131.480 7.152 7.329 2 U 1.081e+04 0.00e+00 m 0 1556 1561 1552 0 4642 129.179 7.329 7.169 2 U 1.568e+04 0.00e+00 m 0 1558 1552 1553 0 4643 129.179 7.169 7.169 2 U 5.476e+04 0.00e+00 m 0 1558 1553 1553 0 4644 129.179 7.152 7.169 2 U 5.476e+04 0.00e+00 m 0 1558 1561 1553 0 4645 129.480 7.329 7.152 2 U 1.772e+04 0.00e+00 m 0 1560 1552 1561 0 4646 129.480 7.169 7.152 2 U 6.144e+04 0.00e+00 m 0 1560 1553 1561 0 4647 129.480 7.152 7.152 2 U 6.144e+04 0.00e+00 m 0 1560 1561 1561 0 4648 131.484 8.923 7.111 1 U 1.329e+03 0.00e+00 m 0 250 0 246 0 4649 131.287 5.396 7.013 1 U 6.010e+02 0.00e+00 m 0 252 0 247 0 4650 131.287 2.814 7.013 1 U 1.211e+03 0.00e+00 m 0 252 0 247 0 4651 131.287 2.729 7.013 1 U 8.860e+02 0.00e+00 m 0 252 0 247 0 4652 131.484 1.427 7.111 1 U 2.170e+03 0.00e+00 m 0 250 0 246 0 4653 131.287 1.437 7.013 1 U 8.220e+02 0.00e+00 m 0 252 0 247 0 4654 132.413 0.837 5.846 1 U 1.798e+03 0.00e+00 m 0 490 0 486 0 4656 132.413 6.874 5.846 1 U 2.867e+03 0.00e+00 m 0 490 0 486 0 4657 132.413 7.414 5.846 1 U 1.806e+03 0.00e+00 m 0 490 0 486 0 4659 132.413 6.958 5.846 1 U 2.502e+03 0.00e+00 m 0 490 0 486 0 4660 132.413 7.531 5.846 1 U 2.269e+03 0.00e+00 m 0 490 0 486 0 4661 119.058 6.879 6.218 1 U 2.610e+03 0.00e+00 m 0 492 0 487 0 4662 119.058 6.953 6.218 1 U 2.050e+03 0.00e+00 m 0 492 0 487 0 4663 119.058 7.404 6.218 1 U 4.320e+02 0.00e+00 m 0 492 0 487 0 4664 119.058 7.536 6.218 1 U 3.052e+03 0.00e+00 m 0 492 0 487 0 4665 132.413 7.980 5.846 1 U 1.815e+03 0.00e+00 m 0 490 0 486 0 4666 119.058 4.472 6.218 1 U 2.289e+03 0.00e+00 m 0 492 0 487 0 4667 119.058 3.454 6.218 1 U 1.347e+03 0.00e+00 m 0 492 0 487 0 4668 119.058 3.088 6.218 1 U 5.210e+02 0.00e+00 m 0 492 0 487 0 4669 119.058 2.813 6.218 1 U 8.810e+02 0.00e+00 m 0 492 0 487 0 4670 132.413 3.719 5.846 1 U 8.500e+02 0.00e+00 m 0 490 0 486 0 4671 132.413 4.318 5.846 1 U 1.190e+03 0.00e+00 m 0 490 0 486 0 4672 119.058 2.168 6.218 1 U 7.750e+02 0.00e+00 m 0 492 0 487 0 4673 119.058 0.773 6.218 1 U 5.760e+03 0.00e+00 m 0 492 0 487 0 4675 131.909 6.962 7.427 1 U 3.550e+03 0.00e+00 m 0 513 0 509 0 4676 131.909 7.540 7.427 1 U 4.306e+03 0.00e+00 m 0 513 0 509 0 4677 131.909 7.969 7.427 1 U 3.579e+03 0.00e+00 m 0 513 0 509 0 4678 130.249 7.541 6.879 1 U 2.016e+03 0.00e+00 m 0 515 0 510 0 4679 130.249 3.428 6.879 1 U 1.971e+03 0.00e+00 m 0 515 0 510 0 4680 131.909 3.740 7.427 1 U 1.319e+03 0.00e+00 m 0 513 0 509 0 4681 131.909 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6.970 1 U 6.920e+02 0.00e+00 m 0 1135 0 1130 0 4714 130.880 1.649 6.970 1 U 2.578e+03 0.00e+00 m 0 1135 0 1130 0 4715 131.419 3.595 7.050 1 U 9.720e+02 0.00e+00 m 0 1133 0 1129 0 4716 131.419 1.612 7.050 1 U 2.130e+03 0.00e+00 m 0 1133 0 1129 0 4717 131.419 0.829 7.050 1 U 9.060e+02 0.00e+00 m 0 1133 0 1129 0 4718 130.880 1.322 6.970 1 U 1.666e+03 0.00e+00 m 0 1135 0 1130 0 4719 130.880 0.002 6.970 1 U 9.550e+02 0.00e+00 m 0 1135 0 1130 0 4720 130.880 0.246 6.970 1 U 2.843e+03 0.00e+00 m 0 1135 0 1130 0 4721 126.579 7.548 5.256 1 U 2.093e+03 0.00e+00 m 0 1304 0 1309 0 4722 126.579 8.467 5.256 1 U 1.247e+03 0.00e+00 m 0 1304 0 1309 0 4723 126.579 6.940 5.256 1 U 1.803e+03 0.00e+00 m 0 1304 0 1309 0 4724 120.507 4.345 7.390 1 U 2.562e+03 0.00e+00 m 0 1306 0 1310 0 4725 120.507 3.081 7.390 1 U 1.863e+03 0.00e+00 m 0 1306 0 1310 0 4726 120.507 2.522 7.390 1 U 7.980e+02 0.00e+00 m 0 1306 0 1310 0 4727 126.579 1.387 5.256 1 U 1.407e+03 0.00e+00 m 0 1304 0 1309 0 4728 126.579 0.839 5.256 1 U 7.860e+02 0.00e+00 m 0 1304 0 1309 0 4729 126.579 0.344 5.256 1 U 2.518e+03 0.00e+00 m 0 1304 0 1309 0 4731 131.982 6.871 7.557 1 U 2.090e+03 0.00e+00 m 0 1331 0 1327 0 4732 131.982 6.202 7.557 1 U 1.222e+03 0.00e+00 m 0 1331 0 1327 0 4733 131.982 8.471 7.557 1 U 1.059e+03 0.00e+00 m 0 1331 0 1327 0 4734 131.982 2.291 7.557 1 U 1.313e+03 0.00e+00 m 0 1331 0 1327 0 4735 131.982 1.645 7.557 1 U 2.687e+03 0.00e+00 m 0 1331 0 1327 0 4736 131.982 1.500 7.557 1 U 9.210e+02 0.00e+00 m 0 1331 0 1327 0 4737 131.982 1.387 7.557 1 U 6.180e+02 0.00e+00 m 0 1331 0 1327 0 4738 131.982 0.830 7.557 1 U 1.389e+03 0.00e+00 m 0 1331 0 1327 0 4739 131.982 0.349 7.557 1 U 7.730e+02 0.00e+00 m 0 1331 0 1327 0 4740 131.902 3.433 6.220 1 U 2.113e+03 0.00e+00 m 0 1412 0 1408 0 4741 131.902 3.680 6.220 1 U 2.065e+03 0.00e+00 m 0 1412 0 1408 0 4742 131.902 3.981 6.220 1 U 1.016e+03 0.00e+00 m 0 1412 0 1408 0 4743 130.769 3.743 6.947 1 U 2.847e+03 0.00e+00 m 0 1414 0 1409 0 4744 130.769 3.072 6.947 1 U 1.826e+03 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0 1138 0 4776 128.112 1.330 6.820 1 U 1.090e+03 0.00e+00 m 0 1137 0 1138 0 4777 128.112 0.836 6.820 1 U 4.118e+03 0.00e+00 m 0 1137 0 1138 0 4778 128.112 0.724 6.820 1 U 7.380e+02 0.00e+00 m 0 1137 0 1138 0 4779 128.112 0.248 6.820 1 U 3.556e+03 0.00e+00 m 0 1137 0 1138 0 4780 128.112 -0.002 6.820 1 U 2.167e+03 0.00e+00 m 0 1137 0 1138 0 4781 130.880 0.729 6.970 1 U 1.439e+03 0.00e+00 m 0 1135 0 1130 0 4782 130.880 0.836 6.970 1 U 6.395e+03 0.00e+00 m 0 1135 0 1130 0 4783 129.384 2.168 7.028 1 U 1.002e+03 0.00e+00 m 0 254 0 255 0 4784 131.287 2.116 7.013 1 U 5.600e+02 0.00e+00 m 0 252 0 247 0 4785 131.287 1.964 7.013 1 U 1.150e+03 0.00e+00 m 0 252 0 247 0 4786 131.287 1.842 7.013 1 U 6.260e+02 0.00e+00 m 0 252 0 247 0 4787 129.384 2.121 7.028 1 U 1.261e+03 0.00e+00 m 0 254 0 255 0 4788 129.384 1.969 7.028 1 U 2.383e+03 0.00e+00 m 0 254 0 255 0 4789 129.384 1.822 7.028 1 U 7.250e+02 0.00e+00 m 0 254 0 255 0 4790 129.384 1.631 7.028 1 U 7.770e+02 0.00e+00 m 0 254 0 255 0 4791 131.484 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517 0 518 0 4829 129.160 0.780 6.890 1 U 3.120e+03 0.00e+00 m 0 517 0 518 0 4830 129.160 0.661 6.890 1 U 2.924e+03 0.00e+00 m 0 517 0 518 0 4831 129.160 0.255 6.890 1 U 1.212e+03 0.00e+00 m 0 517 0 518 0 4832 129.160 -0.195 6.890 1 U 5.870e+02 0.00e+00 m 0 517 0 518 0 4833 130.249 0.783 6.879 1 U 2.956e+03 0.00e+00 m 0 515 0 510 0 4834 131.088 1.641 6.985 1 U 2.065e+03 0.00e+00 m 0 1333 0 1328 0 4835 131.088 0.834 6.985 1 U 4.090e+03 0.00e+00 m 0 1333 0 1328 0 4836 129.710 0.834 6.948 1 U 2.204e+03 0.00e+00 m 0 1335 0 1336 0 4838 131.088 0.258 6.985 1 U 1.832e+03 0.00e+00 m 0 1333 0 1328 0 4839 126.579 6.984 5.256 1 U 3.169e+03 0.00e+00 m 0 1304 0 1309 0 4840 129.710 6.811 6.948 1 U 2.283e+03 0.00e+00 m 0 1335 0 1336 0 4841 129.710 6.212 6.948 1 U 3.128e+03 0.00e+00 m 0 1335 0 1336 0 4846 130.249 6.796 6.879 1 U 5.407e+03 0.00e+00 m 0 515 0 510 0 4847 130.249 6.223 6.879 1 U 1.441e+03 0.00e+00 m 0 515 0 510 0 4848 128.632 4.084 6.980 1 U 1.419e+03 0.00e+00 m 0 1416 0 1417 0 4849 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7.172 1 U 8.230e+02 0.00e+00 m 0 880 0 876 0 4867 132.119 1.686 7.172 1 U 7.590e+02 0.00e+00 m 0 880 0 876 0