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ID: API-45717 CAS:2429-74-5 Supplier:APIchem SMILES:S(=O)(=O)([O-])C1=Cc2c(c(N)cc(S(=O)(=O)[O-])c2)C(=O)C\1=N/Nc1c(OC)cc(c2cc(OC)c(N/N=C3/C(=Cc4c(c(N)cc(S(=O)(=O)[O-])c4)C3=O)S(=O)(=O)[O-])cc2)cc1.[Na+].[Na+].[Na+].[Na+] ChemMol.com FORMULA: C34H24N6Na4O16S4
MASS: 992.8040
EXACT MASS: 991.9722398
INTERATOMIC DISTANCES
S 1 S 2 S 3 S 4 Na 5 Na 6
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S 1 0.0000
S 2 10.0000 0.0000
S 3 5.2622 14.8013 0.0000
S 4 14.8012 5.2622 19.1385 0.0000
Na 5 1.7320 10.1489 6.3034 15.2025 0.0000
Na 6 10.1489 1.7321 15.2025 6.3034 10.0000 0.0000
Na 7 6.9943 16.4430 1.7321 20.6597 7.9964 16.8936
Na 8 16.4430 6.9943 20.6598 1.7321 16.8936 7.9964
O 9 3.4641 10.5831 4.6483 14.5942 5.1961 11.2694
O 10 10.5830 3.4641 14.5942 4.6483 11.2694 5.1962
O 11 5.0000 8.6603 7.2754 12.1912 6.5574 9.6437
O 12 7.5498 2.6458 12.1946 7.2812 7.9372 3.6055
O 13 1.0000 9.5394 6.1466 14.4923 1.0000 9.5394
O 14 9.5394 1.0001 14.4923 6.1467 9.5393 1.0000
O 15 1.0000 10.8776 4.8360 15.7455 1.5060 10.9356
O 16 1.0000 9.1477 5.8305 13.8647 2.3942 9.4027
O 17 10.8775 1.0000 15.7455 4.8359 10.9357 1.5060
O 18 9.1477 1.0001 13.8647 5.8305 9.4027 2.3943
O 19 6.1490 15.7860 1.0001 20.1385 7.0597 16.1624
O 20 15.7859 6.1489 20.1385 1.0000 16.1623 7.0596
O 21 15.0136 5.8264 19.1685 1.0000 15.5214 7.0323
O 22 14.6541 4.8410 19.1607 1.0000 14.9439 5.6581
O 23 5.8264 15.0137 1.0001 19.1684 7.0323 15.5214
O 24 4.8411 14.6542 1.0000 19.1608 5.6581 14.9440
N 25 2.0000 9.1652 5.6380 13.5976 3.6055 9.6437
N 26 9.1652 2.0000 13.5977 5.6380 9.6437 3.6056
N 27 4.6176 12.2988 3.5398 16.1620 6.2813 13.0151
N 28 12.2988 4.6176 16.1620 3.5398 13.0150 6.2813
N 29 3.0000 8.8882 6.0693 13.0692 4.5826 9.5394
N 30 8.8882 3.0000 13.0693 6.0692 9.5394 4.5826
C 31 11.7898 2.9999 16.0692 3.0693 12.2882 4.5826
C 32 3.0000 11.7899 3.0693 16.0692 4.5826 12.2882
C 33 12.1243 2.6457 16.5925 2.7152 12.4899 4.0000
C 34 2.6457 12.1244 2.7152 16.5924 4.0000 12.4900
C 35 1.0000 10.5357 4.4273 15.1698 2.6457 10.8166
C 36 10.5357 1.0000 15.1699 4.4272 10.8166 2.6458
C 37 4.0415 12.5088 2.7152 16.6003 5.6113 13.1005
C 38 12.5089 4.0415 16.6004 2.7151 13.1005 5.6113
C 39 11.5326 1.7320 16.1636 3.5302 11.7898 3.0000
C 40 1.7320 11.5326 3.5302 16.1636 3.0000 11.7898
C 41 10.1489 1.7320 14.5957 4.6528 10.5830 3.4641
C 42 1.7320 10.1489 4.6528 14.5957 3.4641 10.5830
C 43 10.8166 2.6457 15.0693 4.0692 11.3578 4.3589
C 44 2.6457 10.8167 4.0692 15.0692 4.3589 11.3578
C 45 3.4922 13.1540 1.7702 17.6334 4.5979 13.4896
C 46 13.1539 3.4922 17.6334 1.7701 13.4896 4.5979
C 47 4.4241 13.8188 1.0000 18.1384 5.6239 14.2483
C 48 13.8187 4.4240 18.1385 1.0000 14.2482 5.6239
C 49 4.6536 13.5140 1.7702 17.6410 6.0693 14.0643
C 50 13.5138 4.6535 17.6409 1.7701 14.0643 6.0693
C 51 5.1962 6.0828 9.0693 10.0692 6.2450 7.0000
C 52 6.0828 5.1962 10.0693 9.0692 7.0000 6.2450
C 53 3.6055 7.9373 7.0693 12.0692 5.0000 8.6602
C 54 7.9372 3.6056 12.0692 7.0692 8.6602 5.0000
C 55 4.5826 7.8103 7.6172 11.6007 6.0000 8.7178
C 56 7.2111 3.4641 11.6025 7.6200 7.8102 4.5826
C 57 5.2915 6.9282 8.6117 10.6036 6.5575 7.9372
C 58 6.2450 4.3589 10.6057 8.6141 6.9282 5.2915
C 59 4.3589 6.2450 8.6141 10.6056 5.2915 6.9282
C 60 6.9282 5.2915 10.6037 8.6116 7.9372 6.5574
C 61 7.8102 4.5826 11.6007 7.6172 8.7177 6.0000
C 62 3.4641 7.2111 7.6200 11.6025 4.5826 7.8102
C 63 6.0000 8.7178 7.9988 11.8547 7.5499 9.8488
C 64 7.0000 3.0000 11.8601 8.0066 7.2111 3.4641
H 65 11.8146 1.8396 16.5373 3.5800 11.9885 2.7431
H 66 1.8397 11.8147 3.5800 16.5373 2.7431 11.9885
H 67 13.3969 3.5457 17.9719 1.8858 13.6583 4.4323
H 68 3.5458 13.3970 1.8858 17.9718 4.4323 13.6583
H 69 13.9582 5.2633 17.9837 1.8858 14.5559 6.6893
H 70 5.2633 13.9582 1.8858 17.9837 6.6893 14.5559
H 71 5.8141 4.4727 10.3563 8.9913 6.3987 5.2100
H 72 5.8809 6.9559 8.9875 10.3530 7.1725 8.0774
H 73 5.2286 12.7809 3.5984 16.5304 6.8806 13.5408
H 74 4.4484 11.7187 4.0864 15.5451 6.1559 12.4673
H 75 12.7809 5.2285 16.5304 3.5984 13.5408 6.8806
H 76 11.7186 4.4484 15.5450 4.0864 12.4672 6.1560
H 77 3.3533 9.3512 5.7831 13.3895 5.0104 10.0650
H 78 9.3512 3.3533 13.3895 5.7831 10.0650 5.0104
H 79 4.4726 5.8142 8.9913 10.3564 5.2100 6.3988
H 80 6.9559 5.8809 10.3531 8.9875 8.0774 7.1725
H 81 8.3334 4.8212 11.9604 7.3912 9.2900 6.3328
H 82 2.9436 7.4071 7.3959 11.9632 3.9755 7.8742
H 83 7.5433 2.4825 12.4534 7.6145 7.6699 2.8441
H 84 6.7115 3.3533 11.6908 8.4845 6.7958 3.5192
H 85 6.0320 9.3340 7.6053 12.4477 7.6459 10.4498
H 86 6.6200 8.8105 8.4756 11.6843 8.1660 10.0242
H 87 6.0320 8.1022 8.4197 11.2646 7.5041 9.2505
H 88 6.4705 3.5506 11.2695 8.4262 6.7780 4.0841
Na 7 Na 8 O 9 O 10 O 11 O 12
------------------------------------------------------------------
Na 7 0.0000
Na 8 22.1452 0.0000
O 9 6.0726 16.0726 0.0000
O 10 16.0726 6.0726 10.0000 0.0000
O 11 8.6156 13.5998 2.6458 7.5499 0.0000
O 12 13.8202 8.9595 7.9373 3.6055 6.0828 0.0000
O 13 7.8743 16.1651 4.3589 10.4403 5.5677 7.2111
O 14 16.1651 7.8743 10.4403 4.3589 8.7178 2.6457
O 15 6.5477 17.3977 4.0576 11.5665 5.8873 8.4768
O 16 7.5477 15.4940 3.0880 9.6029 4.1641 6.6441
O 17 17.3978 6.5477 11.5666 4.0576 9.6603 3.6327
O 18 15.4940 7.5477 9.6029 3.0879 7.6602 1.6745
O 19 1.0000 21.6591 5.6349 15.5929 8.2514 13.1847
O 20 21.6591 1.0001 15.5929 5.6349 13.1825 8.2548
O 21 20.6462 1.5060 14.5739 4.5754 12.0946 7.5868
O 22 20.7216 2.3942 14.6829 4.9274 12.3682 7.1045
O 23 1.5060 20.6462 4.5754 14.5738 7.1096 12.3810
O 24 2.3942 20.7217 4.9275 14.6830 7.5709 12.0884
N 25 7.2831 15.1726 2.0000 9.1652 3.0000 6.5575
N 26 15.1726 7.2831 9.1652 2.0000 7.0000 1.7321
N 27 4.6630 17.5924 1.7488 11.5324 3.9971 9.6545
N 28 17.5924 4.6630 11.5324 1.7487 8.9970 5.3142
N 29 7.6227 14.5987 1.7321 8.5440 2.0000 6.2450
N 30 14.5987 7.6226 8.5441 1.7320 6.2450 2.0000
C 31 17.5942 4.6551 11.5326 1.7320 9.1651 4.3589
C 32 4.6551 17.5942 1.7320 11.5326 4.3589 9.1651
C 33 18.1560 4.4281 12.1244 2.6457 9.8489 4.5826
C 34 4.4281 18.1560 2.6457 12.1243 5.1961 9.5394
C 35 6.1512 16.7760 2.6457 10.8166 4.5826 8.0000
C 36 16.7760 6.1511 10.8167 2.6457 8.7178 3.0000
C 37 4.0660 18.0794 2.0072 12.0069 4.5811 9.8671
C 38 18.0795 4.0659 12.0070 2.0073 9.5423 5.2242
C 39 17.7645 5.2623 11.7899 3.0000 9.6437 4.0000
C 40 5.2623 17.7645 2.9999 11.7898 5.2915 9.0000
C 41 16.1664 6.3165 10.1489 1.7320 7.9373 2.6458
C 42 6.3165 16.1664 1.7320 10.1489 3.6055 7.5499
C 43 16.5955 5.6405 10.5357 1.0000 8.1854 3.4641
C 44 5.6405 16.5956 1.0000 10.5357 3.4641 8.1854
C 45 3.5022 19.1945 3.5080 13.1581 6.1271 10.5757
C 46 19.1944 3.5022 13.1582 3.5080 10.8608 5.6063
C 47 2.6458 19.6605 3.6690 13.5958 6.3071 11.2064
C 48 19.6605 2.6458 13.5959 3.6691 11.2015 6.3159
C 49 3.0245 19.1211 3.0489 13.0486 5.6079 10.8763
C 50 19.1211 3.0245 13.0486 3.0489 10.5798 6.1488
C 51 10.6086 11.6054 4.5827 5.5677 2.6458 3.4641
C 52 11.6055 10.6085 5.5678 4.5826 3.4641 2.6457
C 53 8.6169 13.6006 2.6458 7.5498 1.7320 5.2915
C 54 13.6006 8.6169 7.5499 2.6458 5.2915 1.7320
C 55 9.0726 13.0726 3.0000 7.0000 1.0000 5.1962
C 56 13.1877 9.2376 7.2111 3.4641 5.1962 1.0000
C 57 10.0726 12.0726 4.0001 6.0000 1.7321 4.3589
C 58 12.1971 10.2215 6.2450 4.3589 4.3589 1.7320
C 59 10.2215 12.1971 4.3589 6.2450 3.0000 3.6056
C 60 12.0726 10.0726 6.0000 4.0000 3.6056 3.0000
C 61 13.0726 9.0726 7.0000 3.0000 4.5826 2.6457
C 62 9.2376 13.1877 3.4641 7.2111 2.6457 4.5826
C 63 9.2353 13.1860 3.4642 7.2111 1.0001 6.2450
C 64 13.5254 9.7137 7.8103 4.5826 6.2450 1.0000
H 65 18.1564 5.2951 12.2191 3.6200 10.1333 4.3433
H 66 5.2951 18.1564 3.6200 12.2191 5.8809 9.3255
H 67 19.5530 3.5644 13.5401 4.0532 11.2948 5.8535
H 68 3.5644 19.5530 4.0531 13.5401 6.6421 10.8497
H 69 19.4378 2.7782 13.3695 3.4079 10.8599 6.6680
H 70 2.7782 19.4378 3.4079 13.3694 5.8629 11.3149
H 71 11.9806 10.6290 6.1257 4.8708 4.4726 1.8397
H 72 10.3962 11.7745 4.3434 5.7153 1.8397 4.4726
H 73 4.5076 17.9310 2.3085 11.8887 4.3393 10.1412
H 74 5.2714 16.9729 1.2544 10.9139 3.3771 9.0768
H 75 17.9310 4.5076 11.8888 2.3085 9.3186 5.9024
H 76 16.9729 5.2715 10.9138 1.2544 8.3769 4.8599
H 77 7.2704 14.8864 1.2347 8.8161 1.7732 6.7055
H 78 14.8864 7.2703 8.8162 1.2347 6.4222 2.6200
H 79 10.6290 11.9807 4.8708 6.1257 3.6200 3.2069
H 80 11.7746 10.3961 5.7153 4.3433 3.2069 3.6200
H 81 13.3931 8.7786 7.3298 2.7430 4.8213 3.1408
H 82 9.0532 13.5746 3.5192 7.6540 3.1407 4.8212
H 83 14.1248 9.3354 8.4291 4.5067 6.8484 1.1766
H 84 13.3769 10.2026 7.7952 5.1928 6.4222 1.6200
H 85 8.7751 13.7609 3.1996 7.8087 1.1767 6.8485
H 86 9.6516 12.9616 4.0131 7.0643 1.6200 6.4222
H 87 9.7133 12.6153 3.8122 6.6176 1.1767 5.6451
H 88 12.9279 10.1159 7.1916 4.7390 5.6451 1.1766
O 13 O 14 O 15 O 16 O 17 O 18
------------------------------------------------------------------
O 13 0.0000
O 14 9.0000 0.0000
O 15 1.4142 10.3725 0.0000
O 16 1.4142 8.7413 2.0000 0.0000
O 17 10.3725 1.4143 11.7321 10.0499 0.0000
O 18 8.7414 1.4143 10.0499 8.2680 2.0000 0.0000
O 19 6.9924 15.4642 5.6365 6.7713 16.7263 14.8534
O 20 15.4641 6.9924 16.7262 14.8533 5.6364 6.7712
O 21 14.7678 6.7656 15.9769 14.0555 5.5350 6.2656
O 22 14.2817 5.6383 15.5750 13.7443 4.2589 5.5437
O 23 6.7656 14.7678 5.5350 6.2656 15.9769 14.0555
O 24 5.6383 14.2817 4.2590 5.5438 15.5751 13.7443
N 25 2.6457 8.8882 2.9093 1.2393 10.1154 8.2268
N 26 8.8882 2.6458 10.1154 8.2268 2.9093 1.2392
N 27 5.6023 12.1791 4.9090 4.5329 13.2869 11.3128
N 28 12.1790 5.6023 13.2869 11.3127 4.9089 4.5328
N 29 3.6056 8.7178 3.8982 2.1918 9.8651 7.9170
N 30 8.7178 3.6056 9.8652 7.9171 3.8982 2.1917
C 31 11.5325 4.0000 12.7482 10.8389 3.1622 3.1622
C 32 4.0000 11.5325 3.1623 3.1623 12.7482 10.8390
C 33 11.7898 3.6055 13.0582 11.2019 2.5035 3.1196
C 34 3.6055 11.7898 2.5036 3.1196 13.0582 11.2019
C 35 2.0000 10.1489 1.4142 1.4142 11.4478 9.6409
C 36 10.1489 2.0000 11.4478 9.6409 1.4142 1.4142
C 37 5.0415 12.3101 4.1673 4.1595 13.4824 11.5397
C 38 12.3102 5.0416 13.4824 11.5398 4.1673 4.1595
C 39 11.1355 2.6458 12.4412 10.6403 1.5059 2.3941
C 40 2.6457 11.1355 1.5060 2.3942 12.4412 10.6403
C 41 9.8489 2.6458 11.0929 9.2167 2.3941 1.5059
C 42 2.6457 9.8489 2.3942 1.5060 11.0929 9.2167
C 43 10.5830 3.6056 11.7807 9.8598 3.1196 2.5035
C 44 3.6055 10.5830 3.1196 2.5036 11.7807 9.8598
C 45 4.3829 12.8045 3.1054 4.0924 14.0830 12.2361
C 46 12.8045 4.3829 14.0830 12.2361 3.1054 4.0923
C 47 5.3544 13.5246 4.1237 4.9134 14.7674 12.8779
C 48 13.5246 5.3544 14.7673 12.8779 4.1236 4.9133
C 49 5.6387 13.2916 4.5708 4.9417 14.4825 12.5503
C 50 13.2916 5.6387 14.4824 12.5502 4.5707 4.9416
C 51 5.2915 6.0827 6.1962 4.1962 7.0798 5.0867
C 52 6.0828 5.2915 7.0799 5.0868 6.1961 4.1961
C 53 4.0000 7.8102 4.5747 2.6593 8.9212 6.9578
C 54 7.8102 4.0000 8.9212 6.9578 4.5747 2.6592
C 55 5.0000 7.8102 5.5371 3.6523 8.8084 6.8126
C 56 7.0000 3.6055 8.1766 6.2565 4.4641 2.4641
C 57 5.5678 7.0000 6.2764 4.3137 7.9282 5.9281
C 58 6.0828 4.3589 7.2197 5.2798 5.3535 3.3674
C 59 4.3589 6.0828 5.3535 3.3674 7.2197 5.2797
C 60 7.0000 5.5678 7.9282 5.9282 6.2763 4.3136
C 61 7.8102 5.0000 8.8084 6.8126 5.5372 3.6523
C 62 3.6055 7.0000 4.4641 2.4641 8.1766 6.2565
C 63 6.5575 8.8882 6.8842 5.1583 9.7119 7.7252
C 64 6.5575 2.6457 7.8819 6.1543 3.8982 2.1918
H 65 11.3730 2.6009 12.7031 10.9453 1.2563 2.6815
H 66 2.6009 11.3730 1.2564 2.6815 12.7032 10.9453
H 67 13.0065 4.3536 14.3097 12.4975 2.9923 4.2651
H 68 4.3536 13.0065 2.9923 4.2651 14.3097 12.4975
H 69 13.7658 6.2515 14.9338 12.9862 5.1906 5.5191
H 70 6.2515 13.7658 5.1907 5.5192 14.9338 12.9862
H 71 5.5843 4.3318 6.7716 4.8738 5.4466 3.5134
H 72 6.1810 7.1151 6.8594 4.9110 7.9524 5.9605
H 73 6.2162 12.6906 5.4889 5.1525 13.7731 11.7899
H 74 5.4054 11.6191 4.8611 4.2363 12.7094 10.7297
H 75 12.6906 6.2162 13.7731 11.7899 5.4889 5.1524
H 76 11.6191 5.4055 12.7093 10.7296 4.8611 4.2362
H 77 4.0601 9.2230 4.1762 2.6549 10.3363 8.3695
H 78 9.2230 4.0601 10.3363 8.3696 4.1762 2.6548
H 79 4.3318 5.5843 5.4465 3.5134 6.7717 4.8738
H 80 7.1151 6.1810 7.9524 5.9605 6.8593 4.9110
H 81 8.3705 5.3371 9.3331 7.3337 5.7362 3.9476
H 82 3.0074 7.1150 3.9394 1.9520 8.3499 6.4813
H 83 7.0589 2.0403 8.4051 6.7199 3.3345 1.7907
H 84 6.1987 2.8292 7.5561 5.9155 4.1763 2.6549
H 85 6.6678 9.4934 6.8671 5.2548 10.3288 8.3404
H 86 7.1725 9.0479 7.5027 5.7757 9.7951 7.8296
H 87 6.5047 8.2853 6.9568 5.1354 9.0954 7.1109
H 88 6.0779 3.2567 7.3737 5.6002 4.4769 2.6777
O 19 O 20 O 21 O 22 O 23 O 24
------------------------------------------------------------------
O 19 0.0000
O 20 21.1385 0.0000
O 21 20.1674 1.4143 0.0000
O 22 20.1593 1.4142 2.0000 0.0000
O 23 1.4143 20.1673 19.1462 19.2427 0.0000
O 24 1.4142 20.1593 19.2428 19.1308 2.0000 0.0000
N 25 6.6272 14.5955 13.7025 13.5660 5.8810 5.5667
N 26 14.5956 6.6271 5.8810 5.5667 13.7025 13.5660
N 27 4.4372 17.1568 16.0879 16.2974 3.1682 4.1259
N 28 17.1569 4.4372 3.1683 4.1259 16.0878 16.2974
N 29 7.0693 14.0692 13.1122 13.1027 6.1569 6.1454
N 30 14.0694 7.0692 6.1568 6.1453 13.1123 13.1028
C 31 17.0693 4.0693 3.2355 3.2206 16.1049 16.0958
C 32 4.0693 17.0692 16.1049 16.0957 3.2355 3.2207
C 33 17.5910 3.6748 3.1857 2.5683 16.6792 16.5659
C 34 3.6748 17.5909 16.6792 16.5658 3.1857 2.5684
C 35 5.3597 16.1632 15.3209 15.0838 4.9113 4.1330
C 36 16.1633 5.3596 4.9113 4.1329 15.3209 15.0838
C 37 3.6749 17.5992 16.5802 16.6805 2.5683 3.1857
C 38 17.5993 3.6748 2.5683 3.1856 16.5803 16.6806
C 39 17.1578 4.4257 4.1200 3.1544 16.3057 16.0827
C 40 4.4258 17.1577 16.3057 16.0826 4.1200 3.1545
C 41 15.5939 5.6374 4.9438 4.5670 14.6936 14.5660
C 42 5.6375 15.5938 14.6937 14.5659 4.9437 4.5671
C 43 16.0693 5.0692 4.1970 4.1837 15.1070 15.0978
C 44 5.0693 16.0693 15.1071 15.0978 4.1970 4.1837
C 45 2.6800 18.6320 17.7162 17.6072 2.4359 1.5276
C 46 18.6321 2.6799 2.4359 1.5276 17.7161 17.6073
C 47 2.0001 19.1385 18.1697 18.1624 1.4142 1.4143
C 48 19.1385 2.0000 1.4143 1.4142 18.1696 18.1624
C 49 2.6800 18.6399 17.6218 17.7167 1.5275 2.4359
C 50 18.6399 2.6800 1.5276 2.4359 17.6218 17.7167
C 51 10.0694 11.0692 10.1238 10.1137 9.1294 9.1192
C 52 11.0693 10.0692 9.1294 9.1190 10.1238 10.1138
C 53 8.0693 13.0692 12.1155 12.1058 7.1451 7.1342
C 54 13.0693 8.0693 7.1452 7.1341 12.1154 12.1058
C 55 8.6121 12.5985 11.5741 11.7130 7.5745 7.7893
C 56 12.5997 8.6137 7.8025 7.5664 11.7245 11.5661
C 57 9.6077 11.6010 10.5741 10.7268 8.5744 8.7638
C 58 11.6023 9.6091 8.7764 8.5662 10.7386 10.5662
C 59 9.6091 11.6022 10.7387 10.5661 8.7764 8.5663
C 60 11.6011 9.6076 8.5744 8.7637 10.5741 10.7269
C 61 12.5985 8.6121 7.5745 7.7892 11.5740 11.7131
C 62 8.6138 12.5996 11.7245 11.5660 7.8025 7.5664
C 63 8.9522 12.8332 11.6812 12.1085 7.7374 8.3723
C 64 12.8367 8.9568 8.3896 7.7348 12.1231 11.6770
H 65 17.5279 4.3952 4.2896 3.0387 16.7084 16.4255
H 66 4.3952 17.5278 16.7085 16.4255 4.2896 3.0387
H 67 18.9686 2.6445 2.7268 1.2952 18.0830 17.9160
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------------------------------------------------------------------
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H 81 4.3434 2.2901 3.3533 2.6200 4.0131 1.4158
H 82 2.2900 4.3433 2.6200 3.3533 1.4157 4.0130
H 83 5.9015 2.1114 5.1724 2.5558 4.0841 4.0750
H 84 5.4428 2.2901 4.8212 2.3716 3.5191 4.0601
H 85 2.1115 5.9015 2.5559 5.1725 4.0751 4.0841
H 86 2.2901 5.4428 2.3716 4.8212 4.0601 3.5191
H 87 1.5201 4.6842 1.4956 4.0019 3.1880 2.8441
H 88 4.6841 1.5200 4.0018 1.4955 2.8441 3.1878
C 61 C 62 C 63 C 64 H 65 H 66
------------------------------------------------------------------
C 61 0.0000
C 62 4.3589 0.0000
C 63 4.3589 3.4641 0.0000
C 64 3.4641 4.3589 6.5574 0.0000
H 65 5.7415 8.9210 10.0650 4.8212 0.0000
H 66 9.3512 5.0105 6.8429 8.8162 13.6200 0.0000
H 67 6.7454 10.3602 11.0991 6.4532 1.7531 15.1789
H 68 10.5953 6.3696 7.5119 10.4119 15.1789 1.7531
H 69 6.3837 10.6135 10.4191 7.5393 4.0334 15.6172
H 70 10.3732 6.7673 6.4582 11.1217 15.6172 4.0334
H 71 2.6200 2.7430 4.8212 1.7733 6.1810 7.5498
H 72 2.7430 2.6200 1.7732 4.8212 8.3506 7.1371
H 73 8.9184 5.7565 4.8092 10.0770 14.3604 4.5797
H 74 7.9278 4.6843 3.9659 9.0036 13.3122 4.1386
H 75 5.0133 9.3564 8.8053 6.8660 4.5797 14.3605
H 76 3.9793 8.3040 7.9210 5.8352 4.1386 13.3122
H 77 5.8193 2.2901 2.7431 6.6018 10.9844 4.1078
H 78 1.8397 5.9770 6.1647 3.6200 4.1077 10.9845
H 79 3.5191 1.4158 4.2101 2.9436 7.5499 6.1810
H 80 1.4158 3.5191 2.9435 4.2100 7.1371 8.3507
H 81 0.6201 4.8708 4.4726 4.0130 5.8080 9.8315
H 82 4.8707 0.6200 4.0130 4.4726 9.1610 4.5826
H 83 3.8121 4.9753 7.1345 0.6200 4.3206 9.3688
H 84 4.0130 4.3318 6.8179 0.6201 5.1928 8.5440
H 85 4.9753 3.8122 0.6201 7.1346 10.6849 6.7129
H 86 4.3318 4.0130 0.6200 6.8179 10.0724 7.4443
H 87 3.7436 3.1995 0.6200 5.9890 9.4451 7.0255
H 88 3.1994 3.7436 5.9889 0.6201 5.3470 8.2731
H 67 H 68 H 69 H 70 H 71 H 72
------------------------------------------------------------------
H 67 0.0000
H 68 16.6905 0.0000
H 69 2.8788 16.9479 0.0000
H 70 16.9479 2.8787 16.7128 0.0000
H 71 7.6553 9.0352 8.1822 9.4874 0.0000
H 72 9.4668 8.1601 9.0465 7.6666 3.1269 0.0000
H 73 15.5992 4.0401 15.1811 1.7750 8.3606 6.1777
H 74 14.5746 4.0299 14.2366 2.4984 7.2903 5.1994
H 75 4.0402 15.5992 1.7750 15.1811 7.1506 7.5454
H 76 4.0300 14.5745 2.4984 14.2366 6.0768 6.5767
H 77 12.3122 4.9405 12.2010 4.6384 4.9003 3.2380
H 78 4.9405 12.3122 4.6384 12.2011 3.6740 4.5826
H 79 9.0353 7.6553 9.4875 8.1822 1.3800 2.8059
H 80 8.1601 9.4667 7.6666 9.0466 2.8059 1.3800
H 81 6.6639 11.0236 6.0466 10.6666 3.2401 3.0000
H 82 10.6553 6.0353 11.0429 6.6884 2.9999 3.2400
H 83 5.9953 10.9831 7.2741 11.7350 2.3825 5.3850
H 84 6.8721 10.1803 8.0945 11.0458 2.0000 5.1242
H 85 11.7123 7.2451 10.9897 5.9979 5.3850 2.3826
H 86 11.0217 8.0662 10.1857 6.8746 5.1242 2.0000
H 87 10.4868 7.8188 9.8546 6.9434 4.2731 1.1752
H 88 6.9364 9.8464 7.8446 10.5091 1.1751 4.2730
H 73 H 74 H 75 H 76 H 77 H 78
------------------------------------------------------------------
H 73 0.0000
H 74 1.0738 0.0000
H 75 13.6012 12.6894 0.0000
H 76 12.6893 11.7538 1.0739 0.0000
H 77 3.4771 2.4033 10.7578 9.7641 0.0000
H 78 10.7578 9.7642 3.4770 2.4032 7.6200 0.0000
H 79 7.1506 6.0768 8.3607 7.2902 3.6739 4.9004
H 80 7.5454 6.5768 6.1777 5.1994 4.5826 3.2380
H 81 9.1557 8.1949 4.5814 3.5850 6.1810 1.7320
H 82 5.8272 4.7693 9.8384 8.7777 2.4522 6.4201
H 83 10.6969 9.6235 6.7390 5.7423 7.2216 3.6727
H 84 10.0869 9.0138 7.4682 6.4437 6.6131 4.2400
H 85 4.3053 3.5309 9.3566 8.4914 2.6913 6.7754
H 86 5.1767 4.4060 8.5305 7.6902 3.3533 6.0828
H 87 5.3376 4.4450 8.2637 7.3587 2.9283 5.5562
H 88 9.4571 8.3837 7.0454 5.9911 5.9821 3.6727
H 79 H 80 H 81 H 82 H 83 H 84
------------------------------------------------------------------
H 79 0.0000
H 80 3.1269 0.0000
H 81 4.1078 1.6200 0.0000
H 82 1.6199 4.1077 5.4053 0.0000
H 83 3.5607 4.6900 4.3170 5.0752 0.0000
H 84 2.9435 4.6469 4.5802 4.3589 0.8769 0.0000
H 85 4.6901 3.5607 5.0753 4.3171 7.7183 7.3747
H 86 4.6469 2.9435 4.3589 4.5801 7.3746 7.1230
H 87 3.7712 2.3279 3.8755 3.7870 6.5574 6.2731
H 88 2.3279 3.7711 3.7869 3.8754 1.2400 0.8769
H 85 H 86 H 87 H 88
--------------------------------------------
H 85 0.0000
H 86 0.8768 0.0000
H 87 1.2400 0.8768 0.0000
H 88 6.5574 6.2730 5.4317 0.0000
ATOMIC CHARGES
S 1 0.0000000000
S 2 0.0000000000
S 3 0.0000000000
S 4 0.0000000000
Na 5 0.0000000000
Na 6 0.0000000000
Na 7 0.0000000000
Na 8 0.0000000000
O 9 0.0000000000
O 10 0.0000000000
O 11 0.0000000000
O 12 0.0000000000
O 13 -1.0000000000
O 14 -1.0000000000
O 15 0.0000000000
O 16 0.0000000000
O 17 0.0000000000
O 18 0.0000000000
O 19 -1.0000000000
O 20 -1.0000000000
O 21 0.0000000000
O 22 0.0000000000
O 23 0.0000000000
O 24 0.0000000000
N 25 0.0000000000
N 26 0.0000000000
N 27 0.0000000000
N 28 0.0000000000
N 29 0.0000000000
N 30 0.0000000000
C 31 0.0000000000
C 32 0.0000000000
C 33 0.0000000000
C 34 0.0000000000
C 35 0.0000000000
C 36 0.0000000000
C 37 0.0000000000
C 38 0.0000000000
C 39 0.0000000000
C 40 0.0000000000
C 41 0.0000000000
C 42 0.0000000000
C 43 0.0000000000
C 44 0.0000000000
C 45 0.0000000000
C 46 0.0000000000
C 47 0.0000000000
C 48 0.0000000000
C 49 0.0000000000
C 50 0.0000000000
C 51 0.0000000000
C 52 0.0000000000
C 53 0.0000000000
C 54 0.0000000000
C 55 0.0000000000
C 56 0.0000000000
C 57 0.0000000000
C 58 0.0000000000
C 59 0.0000000000
C 60 0.0000000000
C 61 0.0000000000
C 62 0.0000000000
C 63 0.0000000000
C 64 0.0000000000
H 65 0.0000000000
H 66 0.0000000000
H 67 0.0000000000
H 68 0.0000000000
H 69 0.0000000000
H 70 0.0000000000
H 71 0.0000000000
H 72 0.0000000000
H 73 0.0000000000
H 74 0.0000000000
H 75 0.0000000000
H 76 0.0000000000
H 77 0.0000000000
H 78 0.0000000000
H 79 0.0000000000
H 80 0.0000000000
H 81 0.0000000000
H 82 0.0000000000
H 83 0.0000000000
H 84 0.0000000000
H 85 0.0000000000
H 86 0.0000000000
H 87 0.0000000000
H 88 0.0000000000
BOND ANGLES
15 1 13 O2 Sac O- 90.000
16 1 13 O2 Sac O- 90.000
35 1 13 C2 Sac O- 179.974
13 1 15 O- Sac O2 90.000
16 1 15 O2 Sac O2 179.974
35 1 15 C2 Sac O2 90.000
13 1 16 O- Sac O2 90.000
15 1 16 O2 Sac O2 179.974
35 1 16 C2 Sac O2 90.000
13 1 35 O- Sac C2 179.974
1 35 40 Sac C2 C2 120.001
1 35 42 Sac C2 C2 120.001
15 1 35 O2 Sac C2 90.000
1 35 40 Sac C2 C2 120.001
1 35 42 Sac C2 C2 120.001
16 1 35 O2 Sac C2 90.000
1 35 40 Sac C2 C2 120.001
1 35 42 Sac C2 C2 120.001
17 2 14 O2 Sac O- 90.003
18 2 14 O2 Sac O- 90.000
36 2 14 C2 Sac O- 179.974
14 2 17 O- Sac O2 90.003
18 2 17 O2 Sac O2 179.974
36 2 17 C2 Sac O2 90.000
14 2 18 O- Sac O2 90.000
17 2 18 O2 Sac O2 179.974
36 2 18 C2 Sac O2 89.997
14 2 36 O- Sac C2 179.974
2 36 39 Sac C2 C2 119.999
2 36 41 Sac C2 C2 120.001
17 2 36 O2 Sac C2 90.000
2 36 39 Sac C2 C2 119.999
2 36 41 Sac C2 C2 120.001
18 2 36 O2 Sac C2 89.997
2 36 39 Sac C2 C2 119.999
2 36 41 Sac C2 C2 120.001
23 3 19 O2 Sac O- 90.000
24 3 19 O2 Sac O- 89.997
47 3 19 Car Sac O- 179.974
19 3 23 O- Sac O2 90.000
24 3 23 O2 Sac O2 179.974
47 3 23 Car Sac O2 89.995
19 3 24 O- Sac O2 89.997
23 3 24 O2 Sac O2 179.974
47 3 24 Car Sac O2 90.008
19 3 47 O- Sac Car 179.974
3 47 49 Sac Car Car 120.224
23 3 47 O2 Sac Car 89.995
3 47 49 Sac Car Car 120.224
24 3 47 O2 Sac Car 90.008
3 47 49 Sac Car Car 120.224
21 4 20 O2 Sac O- 90.000
22 4 20 O2 Sac O- 89.995
48 4 20 Car Sac O- 179.974
20 4 21 O- Sac O2 90.000
22 4 21 O2 Sac O2 179.974
48 4 21 Car Sac O2 90.005
20 4 22 O- Sac O2 89.995
21 4 22 O2 Sac O2 179.974
48 4 22 Car Sac O2 90.000
20 4 48 O- Sac Car 179.974
4 48 50 Sac Car Car 120.219
21 4 48 O2 Sac Car 90.005
4 48 50 Sac Car Car 120.219
22 4 48 O2 Sac Car 90.000
4 48 50 Sac Car Car 120.219
63 11 55 C3 O3 Car 119.998
11 55 57 O3 Car Car 119.998
55 11 63 Car O3 C3 119.998
11 63 85 O3 C3 HC 90.001
11 63 86 O3 C3 HC 179.974
11 63 87 O3 C3 HC 90.004
64 12 56 C3 O3 Car 120.001
12 56 58 O3 Car Car 120.001
56 12 64 Car O3 C3 120.001
12 64 83 O3 C3 HC 89.999
12 64 84 O3 C3 HC 179.974
12 64 88 O3 C3 HC 89.996
42 25 29 C2 N2 Npl 120.001
25 29 53 N2 Npl Car 120.001
25 29 77 N2 Npl HC 119.998
29 25 42 Npl N2 C2 120.001
25 42 44 N2 C2 C2 120.001
41 26 30 C2 N2 Npl 120.001
26 30 54 N2 Npl Car 119.998
26 30 78 N2 Npl HC 120.002
30 26 41 Npl N2 C2 120.001
26 41 43 N2 C2 C2 119.999
73 27 37 HC Npl Car 120.007
27 37 49 Npl Car Car 120.217
74 27 37 HC Npl Car 119.995
27 37 49 Npl Car Car 120.217
37 27 73 Car Npl HC 120.007
74 27 73 HC Npl HC 119.999
37 27 74 Car Npl HC 119.995
73 27 74 HC Npl HC 119.999
75 28 38 HC Npl Car 120.000
28 38 50 Npl Car Car 120.227
76 28 38 HC Npl Car 120.004
28 38 50 Npl Car Car 120.227
38 28 75 Car Npl HC 120.000
76 28 75 HC Npl HC 119.997
38 28 76 Car Npl HC 120.004
75 28 76 HC Npl HC 119.997
77 29 53 HC Npl Car 120.001
29 53 55 Npl Car Car 119.999
29 53 62 Npl Car Car 120.001
53 29 77 Car Npl HC 120.001
78 30 54 HC Npl Car 120.000
30 54 56 Npl Car Car 120.001
30 54 61 Npl Car Car 119.998
54 30 78 Car Npl HC 120.000
38 31 33 Car Car Car 120.884
31 33 39 Car Car C2 120.001
31 33 46 Car Car Car 120.879
43 31 33 C2 Car Car 120.001
31 33 39 Car Car C2 120.001
31 33 46 Car Car Car 120.879
33 31 38 Car Car Car 120.884
31 38 50 Car Car Car 119.554
43 31 38 C2 Car Car 119.116
31 38 50 Car Car Car 119.554
33 31 43 Car Car C2 120.001
38 31 43 Car Car C2 119.116
37 32 34 Car Car Car 120.886
32 34 40 Car Car C2 120.001
32 34 45 Car Car Car 120.880
44 32 34 C2 Car Car 119.999
32 34 40 Car Car C2 120.001
32 34 45 Car Car Car 120.880
34 32 37 Car Car Car 120.886
32 37 49 Car Car Car 119.556
44 32 37 C2 Car Car 119.115
32 37 49 Car Car Car 119.556
34 32 44 Car Car C2 119.999
37 32 44 Car Car C2 119.115
46 33 39 Car Car C2 119.120
33 39 65 Car C2 HC 120.001
39 33 46 C2 Car Car 119.120
33 46 48 Car Car Car 119.563
33 46 67 Car Car HC 120.214
45 34 40 Car Car C2 119.119
34 40 66 Car C2 HC 119.997
40 34 45 C2 Car Car 119.119
34 45 47 Car Car Car 119.559
34 45 68 Car Car HC 120.217
42 35 40 C2 C2 C2 119.999
35 40 66 C2 C2 HC 120.002
40 35 42 C2 C2 C2 119.999
35 42 44 C2 C2 C2 120.001
41 36 39 C2 C2 C2 120.001
36 39 65 C2 C2 HC 120.001
39 36 41 C2 C2 C2 120.001
36 41 43 C2 C2 C2 120.001
68 45 47 HC Car Car 120.224
45 47 49 Car Car Car 119.561
47 45 68 Car Car HC 120.224
67 46 48 HC Car Car 120.223
46 48 50 Car Car Car 119.558
48 46 67 Car Car HC 120.223
57 51 52 Car Car Car 120.001
51 52 58 Car Car Car 120.001
51 52 60 Car Car Car 119.999
59 51 52 Car Car Car 120.001
51 52 58 Car Car Car 120.001
51 52 60 Car Car Car 119.999
52 51 57 Car Car Car 120.001
51 57 72 Car Car HC 120.002
59 51 57 Car Car Car 119.998
51 57 72 Car Car HC 120.002
52 51 59 Car Car Car 120.001
51 59 62 Car Car Car 120.001
51 59 79 Car Car HC 119.998
57 51 59 Car Car Car 119.998
51 59 62 Car Car Car 120.001
51 59 79 Car Car HC 119.998
60 52 58 Car Car Car 120.001
52 58 71 Car Car HC 119.997
58 52 60 Car Car Car 120.001
52 60 61 Car Car Car 119.999
52 60 80 Car Car HC 120.001
62 53 55 Car Car Car 120.001
53 55 57 Car Car Car 120.001
55 53 62 Car Car Car 120.001
53 62 82 Car Car HC 120.002
61 54 56 Car Car Car 120.001
54 56 58 Car Car Car 119.999
56 54 61 Car Car Car 120.001
54 61 81 Car Car HC 119.997
79 59 62 HC Car Car 120.001
59 62 82 Car Car HC 119.998
62 59 79 Car Car HC 120.001
80 60 61 HC Car Car 120.001
60 61 81 Car Car HC 120.002
61 60 80 Car Car HC 120.001
86 63 85 HC C3 HC 89.995
87 63 85 HC C3 HC 179.974
85 63 86 HC C3 HC 89.995
87 63 86 HC C3 HC 90.000
85 63 87 HC C3 HC 179.974
86 63 87 HC C3 HC 90.000
84 64 83 HC C3 HC 90.005
88 64 83 HC C3 HC 179.974
83 64 84 HC C3 HC 90.005
88 64 84 HC C3 HC 90.000
83 64 88 HC C3 HC 179.974
84 64 88 HC C3 HC 90.000
TORSION ANGLES
13 1 35 40 180.000
13 1 35 42 180.000
15 1 35 40 0.026
15 1 35 42 179.974
16 1 35 40 179.974
16 1 35 42 0.026
14 2 36 39 179.974
14 2 36 41 0.026
17 2 36 39 0.026
17 2 36 41 179.974
18 2 36 39 179.974
18 2 36 41 0.026
19 3 47 45 179.974
19 3 47 49 0.026
23 3 47 45 179.974
23 3 47 49 0.026
24 3 47 45 0.026
24 3 47 49 179.974
20 4 48 46 0.026
20 4 48 50 179.974
21 4 48 46 179.974
21 4 48 50 0.026
22 4 48 46 0.026
22 4 48 50 179.974
63 11 55 53 179.974
63 11 55 57 0.026
55 11 63 85 179.974
55 11 63 86 179.974
55 11 63 87 0.026
64 12 56 54 179.974
64 12 56 58 0.026
56 12 64 83 179.974
56 12 64 84 0.026
56 12 64 88 0.026
42 25 29 53 179.974
42 25 29 77 0.026
29 25 42 35 179.974
29 25 42 44 0.026
41 26 30 54 179.974
41 26 30 78 0.026
30 26 41 36 179.974
30 26 41 43 0.026
73 27 37 32 179.974
73 27 37 49 0.026
74 27 37 32 0.026
74 27 37 49 179.974
75 28 38 31 179.974
75 28 38 50 0.026
76 28 38 31 0.026
76 28 38 50 179.974
25 29 53 55 179.974
25 29 53 62 0.026
77 29 53 55 0.026
77 29 53 62 179.974
26 30 54 56 0.026
26 30 54 61 179.974
78 30 54 56 179.974
78 30 54 61 0.026
38 31 33 39 179.974
38 31 33 46 0.026
43 31 33 39 0.026
43 31 33 46 179.974
33 31 38 28 179.974
33 31 38 50 0.026
43 31 38 28 0.026
43 31 38 50 179.974
33 31 43 10 179.974
33 31 43 41 0.026
38 31 43 10 0.026
38 31 43 41 179.974
37 32 34 40 179.974
37 32 34 45 0.026
44 32 34 40 0.026
44 32 34 45 179.974
34 32 37 27 179.974
34 32 37 49 0.026
44 32 37 27 0.026
44 32 37 49 179.974
34 32 44 9 179.974
34 32 44 42 0.026
37 32 44 9 0.026
37 32 44 42 179.974
31 33 39 36 0.026
31 33 39 65 179.974
46 33 39 36 179.974
46 33 39 65 0.026
31 33 46 48 0.026
31 33 46 67 179.974
39 33 46 48 179.974
39 33 46 67 0.026
32 34 40 35 0.026
32 34 40 66 179.974
45 34 40 35 179.974
45 34 40 66 0.026
32 34 45 47 0.026
32 34 45 68 179.974
40 34 45 47 179.974
40 34 45 68 0.026
1 35 40 34 179.974
1 35 40 66 0.026
42 35 40 34 0.026
42 35 40 66 179.974
1 35 42 25 0.026
1 35 42 44 179.974
40 35 42 25 179.974
40 35 42 44 0.026
2 36 39 33 179.974
2 36 39 65 0.026
41 36 39 33 0.026
41 36 39 65 179.974
2 36 41 26 0.026
2 36 41 43 179.974
39 36 41 26 179.974
39 36 41 43 0.026
27 37 49 47 179.974
27 37 49 70 0.026
32 37 49 47 0.026
32 37 49 70 179.974
28 38 50 48 179.974
28 38 50 69 0.026
31 38 50 48 0.026
31 38 50 69 179.974
26 41 43 10 0.026
26 41 43 31 179.974
36 41 43 10 179.974
36 41 43 31 0.026
25 42 44 9 0.026
25 42 44 32 179.974
35 42 44 9 179.974
35 42 44 32 0.026
34 45 47 3 179.974
34 45 47 49 0.026
68 45 47 3 0.026
68 45 47 49 179.974
33 46 48 4 179.974
33 46 48 50 0.026
67 46 48 4 0.026
67 46 48 50 179.974
3 47 49 37 179.974
3 47 49 70 0.026
45 47 49 37 0.026
45 47 49 70 179.974
4 48 50 38 179.974
4 48 50 69 0.026
46 48 50 38 0.026
46 48 50 69 179.974
57 51 52 58 179.974
57 51 52 60 0.026
59 51 52 58 0.026
59 51 52 60 179.974
52 51 57 55 179.974
52 51 57 72 0.026
59 51 57 55 0.026
59 51 57 72 179.974
52 51 59 62 179.974
52 51 59 79 0.026
57 51 59 62 0.026
57 51 59 79 179.974
51 52 58 56 179.974
51 52 58 71 0.026
60 52 58 56 0.026
60 52 58 71 179.974
51 52 60 61 179.974
51 52 60 80 0.026
58 52 60 61 0.026
58 52 60 80 179.974
29 53 55 11 0.026
29 53 55 57 179.974
62 53 55 11 179.974
62 53 55 57 0.026
29 53 62 59 179.974
29 53 62 82 0.026
55 53 62 59 0.026
55 53 62 82 179.974
30 54 56 12 0.026
30 54 56 58 179.974
61 54 56 12 179.974
61 54 56 58 0.026
30 54 61 60 179.974
30 54 61 81 0.026
56 54 61 60 0.026
56 54 61 81 179.974
11 55 57 51 179.974
11 55 57 72 0.026
53 55 57 51 0.026
53 55 57 72 179.974
12 56 58 52 179.974
12 56 58 71 0.026
54 56 58 52 0.026
54 56 58 71 179.974
51 59 62 53 0.026
51 59 62 82 179.974
79 59 62 53 179.974
79 59 62 82 0.026
52 60 61 54 0.026
52 60 61 81 179.974
80 60 61 54 179.974
80 60 61 81 0.026
|