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Benidipine |
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ID: API-28723 CAS:105979-17-7 Supplier:APIchem SMILES:O([C@@H]1CCCN(C1)Cc1ccccc1)C(=O)C1=C(NC(=C(C1c1cc([N+](=O)[O-])ccc1)C(=O)OC)C)C ChemMol.com FORMULA: C28H31N3O6
MASS: 505.5622
EXACT MASS: 505.2212857
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 O 5 O 6
------------------------------------------------------------------
O 1 0.0000
O 2 1.7320 0.0000
O 3 5.1961 4.5826 0.0000
O 4 4.5826 3.4641 1.7320 0.0000
O 5 6.2450 4.5826 4.5826 3.0000 0.0000
O 6 6.0000 4.5826 3.0000 1.7320 1.7320 0.0000
N 7 2.6458 3.6055 7.8102 7.0000 8.0000 8.1853
N 8 3.0000 3.4641 2.9999 3.4641 6.2450 5.1961
N 9 5.5677 4.0000 3.6055 2.0000 1.0000 1.0000
C 10 1.0000 2.0000 6.0827 5.2915 6.5574 6.5574
C 11 1.7320 1.7320 6.2449 5.1961 6.0000 6.2449
C 12 1.7321 3.0000 6.9282 6.2450 7.5499 7.5498
C 13 2.6458 2.6458 7.2111 6.0828 6.5575 7.0000
C 14 3.0000 3.4641 7.9372 6.9282 7.5498 7.9372
C 15 3.4641 4.5826 8.6602 7.9372 9.0000 9.1651
C 16 2.6458 2.0000 2.6457 2.0000 4.3589 3.6055
C 17 1.7320 1.7320 3.4641 3.0000 5.1962 4.5826
C 18 1.0000 1.0000 4.3589 3.6055 5.2915 5.0000
C 19 4.3590 5.2915 9.5394 8.7178 9.5394 9.8489
C 20 3.4641 3.0000 1.7320 1.7320 4.5826 3.4641
C 21 2.0000 2.6457 3.6055 3.6056 6.0828 5.2915
C 22 3.0000 1.7321 2.9999 1.7320 3.4641 2.9999
C 23 3.6055 3.6056 2.0000 2.6457 5.5678 4.3589
C 24 5.1962 6.2450 10.3923 9.6437 10.5357 10.8166
C 25 4.5826 5.1962 9.6437 8.6603 9.1652 9.6437
C 26 1.7320 3.0000 4.5826 4.5826 6.9282 6.2450
C 27 4.0000 2.6458 2.6457 1.0000 2.6457 2.0000
C 28 2.6457 1.0000 4.0000 2.6458 3.6056 3.6055
C 29 4.3589 3.6055 1.0000 1.0000 4.0000 2.6457
C 30 4.5826 4.5826 1.7320 3.0000 6.0000 4.5826
C 31 6.0828 7.0000 11.2694 10.4403 11.1355 11.5325
C 32 5.5678 6.0828 10.5830 9.5394 9.8489 10.4403
C 33 4.5826 3.0000 3.4641 1.7320 1.7320 1.7320
C 34 3.4641 1.7320 4.5826 3.0000 3.0000 3.4641
C 35 6.2450 6.9282 11.3578 10.3923 10.8166 11.3578
C 36 4.3589 2.6458 4.3589 2.6457 2.0000 2.6457
C 37 6.0828 5.2915 1.0001 2.0000 4.3589 2.6458
H 38 0.8743 1.3800 5.5843 4.7100 5.9434 5.9434
H 39 1.4155 1.1267 5.6266 4.5869 5.5395 5.6837
H 40 2.1829 1.6278 6.2097 5.0180 5.5394 5.9216
H 41 2.1829 3.5889 7.3421 6.7558 8.1542 8.1090
H 42 1.4156 2.9561 6.5469 5.9981 7.5384 7.3967
H 43 2.8114 2.4059 6.9829 5.7469 6.0147 6.5507
H 44 3.2657 3.1512 7.7334 6.5339 6.7706 7.3455
H 45 3.4978 3.7221 8.2727 7.1640 7.5384 8.0587
H 46 3.4977 4.0761 8.5193 7.5396 8.1542 8.5572
H 47 3.8917 5.1245 9.0711 8.4274 9.5849 9.7024
H 48 3.1022 4.3998 8.2753 7.6549 8.9133 8.9628
H 49 3.2380 2.3716 2.2146 1.3800 3.8787 3.0074
H 50 3.3533 4.0131 3.3532 4.0130 6.8428 5.7414
H 51 5.2331 6.4222 10.4108 9.7593 10.8150 11.0047
H 52 4.2029 4.6695 9.1697 8.1292 8.5571 9.0677
H 53 1.1121 2.4825 4.7390 4.5067 6.6400 6.1022
H 54 1.8397 3.3533 5.1927 5.1927 7.4716 6.8428
H 55 2.3520 3.5505 4.5067 4.7390 7.2581 6.4445
H 56 4.3433 3.1408 2.0699 0.3800 2.8292 1.7732
H 57 2.0699 0.3800 4.3433 3.1408 4.2100 4.2100
H 58 4.5067 4.7390 2.3520 3.5505 6.5442 5.1724
H 59 5.1927 5.1927 1.8397 3.3533 6.3328 4.8212
H 60 4.7390 4.5067 1.1121 2.4825 5.4719 4.0019
H 61 6.6018 7.5792 11.7967 11.0074 11.7483 12.1253
H 62 5.8194 6.1648 10.7175 9.5919 9.7100 10.3992
H 63 3.5191 1.8397 5.1927 3.6200 3.3533 4.0130
H 64 6.8428 7.4715 11.9333 10.9336 11.2554 11.8551
H 65 4.8708 3.1408 4.8707 3.1407 1.7732 2.8291
H 66 6.3723 5.7167 1.1767 2.5558 4.9753 3.2567
H 67 6.6486 5.7745 1.6200 2.3716 4.3318 2.6009
H 68 5.8449 4.9081 1.1766 1.4956 3.7437 2.0403
N 7 N 8 N 9 C 10 C 11 C 12
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N 7 0.0000
N 8 5.5678 0.0000
N 9 7.5498 5.2915 0.0000
C 10 1.7321 4.0000 6.0000 0.0000
C 11 2.0000 4.5826 5.5677 1.0000 0.0000
C 12 1.0000 4.5826 7.0000 1.0001 1.7321 0.0000
C 13 1.7320 5.5678 6.2450 1.7321 1.0001 2.0000
C 14 1.0000 6.0000 7.2111 2.0000 1.7321 1.7320
C 15 1.0000 6.2450 8.5440 2.6458 3.0000 1.7320
C 16 5.1962 2.0000 3.4641 3.4641 3.6055 4.3590
C 17 4.3589 1.7321 4.3589 2.6457 2.9999 3.4641
C 18 3.4641 2.6458 4.5826 1.7320 2.0000 2.6458
C 19 1.7321 7.2112 9.1652 3.4642 3.6056 2.6458
C 20 6.0828 1.7320 3.6055 4.3589 4.5826 5.1962
C 21 4.5826 1.0001 5.1962 2.9999 3.6055 3.6055
C 22 5.2915 3.0000 2.6457 3.6055 3.4641 4.5826
C 23 6.2450 1.0000 4.5826 4.5826 5.0000 5.2915
C 24 2.6458 7.9373 10.1489 4.3590 4.5826 3.4641
C 25 2.0000 7.5499 8.8882 3.6056 3.4642 3.0000
C 26 4.0000 1.7321 6.0828 2.6457 3.4641 3.0000
C 27 6.2450 3.6055 1.7320 4.5826 4.3589 5.5678
C 28 4.5826 3.6056 3.0000 2.9999 2.6457 4.0000
C 29 6.9282 2.6457 3.0000 5.1961 5.2915 6.0828
C 30 7.2111 1.7320 5.0000 5.5677 6.0000 6.2450
C 31 3.4641 8.8882 10.8166 5.1962 5.2915 4.3589
C 32 3.0000 8.5441 9.6437 4.5826 4.3590 4.0000
C 33 6.5575 4.5826 1.0000 5.0000 4.5826 6.0000
C 34 5.0000 4.5826 2.6458 3.6055 2.9999 4.5826
C 35 3.6055 9.1652 10.5830 5.2915 5.1962 4.5826
C 36 6.0000 5.0000 1.7320 4.5826 4.0000 5.5678
C 37 8.6603 4.0000 3.4641 6.9282 7.0000 7.8103
H 38 2.2901 3.7289 5.3800 0.6200 0.8743 1.6200
H 39 2.5068 4.0631 5.0468 1.0812 0.6199 2.0295
H 40 2.5068 4.8385 5.1817 1.5967 0.6200 2.3451
H 41 1.0813 4.8385 7.5856 1.5968 2.3452 0.6200
H 42 1.5968 4.0630 6.9193 1.0813 2.0296 0.6201
H 43 2.3452 5.5909 5.7556 2.0296 1.0813 2.5069
H 44 2.0296 6.1775 6.5415 2.3452 1.5968 2.5069
H 45 1.5967 6.4873 7.2796 2.5069 2.0296 2.3451
H 46 1.0812 6.4872 7.8279 2.5069 2.3452 2.0295
H 47 1.5967 6.5415 9.1061 3.1512 3.5889 2.1828
H 48 1.0813 5.7557 8.3962 2.4060 2.9562 1.4156
H 49 5.7415 2.3716 2.9435 4.0130 4.0601 4.9340
H 50 5.8194 0.6200 5.8808 4.3433 5.0104 4.8213
H 51 2.8292 7.8438 10.3791 4.4727 4.8213 3.5191
H 52 1.7732 7.1976 8.2972 3.2070 2.9436 2.7430
H 53 3.4769 2.1115 5.8449 2.0403 2.8441 2.4825
H 54 3.7289 2.2901 6.6486 2.6008 3.5191 2.7431
H 55 4.5475 1.5201 6.3723 3.2566 4.0840 3.5505
H 56 6.7055 3.4849 1.8397 5.0104 4.8707 5.9770
H 57 3.9755 3.4849 3.6200 2.3800 2.0698 3.3800
H 58 7.0878 1.5200 5.5456 5.5054 6.0319 6.1022
H 59 7.8143 2.2900 5.3371 6.1809 6.6199 6.8428
H 60 7.3846 2.1114 4.4739 5.6972 6.0319 6.4446
H 61 4.0130 9.3512 11.4194 5.7415 5.8809 4.8707
H 62 3.3533 8.8162 9.5669 4.8213 4.4727 4.3433
H 63 4.7206 5.0104 3.1408 3.4849 2.7430 4.4187
H 64 4.2100 9.7747 11.0591 5.8809 5.7415 5.1927
H 65 6.3328 5.6200 1.8396 5.0104 4.3433 5.9770
H 66 8.9864 4.0478 4.0841 7.2581 7.3996 8.1044
H 67 9.2024 4.6200 3.5192 7.4715 7.4969 8.3705
H 68 8.3675 4.0477 2.8442 6.6399 6.6344 7.5558
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 1.0000 0.0000
C 15 2.6457 1.7320 0.0000
C 16 4.5826 5.2915 6.0828 0.0000
C 17 4.0000 4.5826 5.1961 1.0001 0.0000
C 18 3.0000 3.6055 4.3589 1.7321 1.0000 0.0000
C 19 3.0000 2.0000 1.0001 6.9283 6.0828 5.1962
C 20 5.5678 6.2450 6.9282 1.0000 1.7321 2.6458
C 21 4.5826 5.0000 5.2915 1.7321 1.0000 1.7320
C 22 4.3590 5.1962 6.2450 1.0000 1.7321 2.0000
C 23 6.0000 6.5575 7.0000 1.7320 2.0000 3.0000
C 24 4.0000 3.0000 1.7321 7.8103 6.9282 6.0828
C 25 2.6458 1.7321 1.7321 7.0001 6.2450 5.2915
C 26 4.3589 4.5826 4.5826 2.6458 1.7320 2.0000
C 27 5.1962 6.0828 7.2111 1.7320 2.6458 3.0000
C 28 3.4641 4.3589 5.5677 1.7321 2.0000 1.7320
C 29 6.2450 7.0000 7.8102 1.7320 2.6458 3.4641
C 30 7.0000 7.5498 7.9372 2.6457 3.0000 4.0000
C 31 4.5826 3.6055 2.6458 8.6603 7.8102 6.9282
C 32 3.4641 2.6458 2.6458 7.9373 7.2111 6.2450
C 33 5.2915 6.2450 7.5498 2.6457 3.4641 3.6056
C 34 3.6055 4.5826 6.0000 2.6458 3.0000 2.6457
C 35 4.3589 3.4641 3.0000 8.7178 7.9372 7.0000
C 36 4.5826 5.5678 7.0000 3.0000 3.6056 3.4641
C 37 7.9373 8.7178 9.5394 3.4641 4.3590 5.1962
H 38 1.8397 2.3716 3.2380 2.9436 2.2146 1.2347
H 39 1.5968 2.3451 3.4977 2.9899 2.4267 1.4332
H 40 1.0813 2.0295 3.4977 3.6167 3.1671 2.1943
H 41 2.5069 2.0296 1.4156 4.8282 3.8917 3.1512
H 42 2.5069 2.3452 2.1829 4.0507 3.1021 2.4059
H 43 0.6201 1.5968 3.2657 4.3998 3.9399 2.9561
H 44 0.6200 1.0813 2.8114 5.1246 4.5875 3.5889
H 45 1.0813 0.6200 2.1828 5.6351 4.9969 4.0024
H 46 1.5968 0.6200 1.4155 5.8750 5.1331 4.1713
H 47 3.2657 2.3451 0.6200 6.5339 5.6147 4.8281
H 48 2.8114 2.0296 0.6200 5.7470 4.8211 4.0507
H 49 5.0105 5.7745 6.6486 0.6200 1.6200 2.2901
H 50 5.9770 6.3328 6.4222 2.6200 2.2901 3.1408
H 51 4.3433 3.3533 1.8397 7.8744 6.9559 6.1648
H 52 2.0698 1.2347 1.8397 6.5242 5.8141 4.8399
H 53 3.7437 4.0019 4.1339 2.5121 1.5200 1.4956
H 54 4.3318 4.4187 4.2029 3.2380 2.2900 2.3716
H 55 4.9753 5.1724 5.0675 2.9083 2.1114 2.5558
H 56 5.7415 6.6018 7.6540 1.8396 2.8292 3.3533
H 57 2.9436 3.7980 4.9562 1.8397 1.7732 1.2347
H 58 7.0274 7.5040 7.7564 2.9083 3.0634 4.0477
H 59 7.6200 8.1660 8.5255 3.2379 3.6200 4.6200
H 60 7.0274 7.6458 8.1612 2.5121 3.0634 4.0478
H 61 5.1927 4.2100 3.1408 9.2024 8.3333 7.4715
H 62 3.5191 2.8292 3.1408 8.0775 7.4070 6.4222
H 63 3.2070 4.2029 5.7153 3.1408 3.3533 2.8292
H 64 4.8707 4.0130 3.6200 9.2900 8.5255 7.5792
H 65 4.8213 5.8194 7.3297 3.6200 4.2101 4.0131
H 66 8.3564 9.1010 9.8364 3.8121 4.6403 5.5323
H 67 8.4158 9.2230 10.0957 4.0130 4.9340 5.7415
H 68 7.5460 8.3631 9.2744 3.1995 4.1518 4.9156
C 19 C 20 C 21 C 22 C 23 C 24
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C 19 0.0000
C 20 7.8103 0.0000
C 21 6.2450 2.0000 0.0000
C 22 7.0001 1.7320 2.6458 0.0000
C 23 7.9373 1.0000 1.7321 2.6457 0.0000
C 24 1.0000 8.6603 7.0000 7.9373 8.7178 0.0000
C 25 1.0000 7.9373 6.5575 6.9283 8.1854 1.7320
C 26 5.5678 3.0000 1.0000 3.4641 2.6458 6.2450
C 27 7.9373 2.0000 3.4641 1.0000 3.0000 8.8882
C 28 6.2450 2.6458 3.0000 1.0001 3.4641 7.2111
C 29 8.6603 1.0000 3.0000 2.0000 1.7320 9.5394
C 30 8.8882 1.7320 2.6458 3.4641 1.0000 9.6437
C 31 1.7320 9.5394 7.9372 8.7178 9.6437 1.0000
C 32 1.7320 8.8882 7.5498 7.8103 9.1652 2.0000
C 33 8.1854 3.0000 4.3589 1.7320 4.0000 9.1652
C 34 6.5575 3.4641 4.0000 1.7321 4.3589 7.5498
C 35 2.0000 9.6437 8.1853 8.6603 9.8489 1.7320
C 36 7.5499 3.6055 4.5826 2.0000 4.5826 8.5441
C 37 10.3924 2.6458 4.5826 3.6055 3.0000 11.2695
H 38 4.0131 3.8787 2.7430 3.0074 4.2029 4.9340
H 39 4.1713 3.9716 3.1102 2.8556 4.4225 5.1331
H 40 4.0024 4.6148 3.8981 3.3039 5.1440 4.9969
H 41 2.4060 5.6148 3.8981 5.1246 5.6193 3.1022
H 42 3.1513 4.8211 3.1101 4.3998 4.8262 3.8918
H 43 3.5890 5.3984 4.6339 4.0507 5.9239 4.5876
H 44 2.9562 6.1177 5.1957 4.8282 6.5861 3.9400
H 45 2.1943 6.6109 5.4894 5.4396 6.9907 3.1671
H 46 1.4332 6.8165 5.4894 5.8078 7.0887 2.4267
H 47 1.0813 7.3421 5.6192 6.7558 7.3455 1.4157
H 48 1.5968 6.5470 4.8262 5.9982 6.5508 2.1829
H 49 7.4716 0.8743 2.2901 0.8743 1.8397 8.3705
H 50 7.4071 2.2901 1.4158 3.6200 1.4158 8.0775
H 51 1.4158 8.6825 6.9386 8.0775 8.6686 0.6200
H 52 1.4158 7.4796 6.1987 6.3988 7.7823 2.2901
H 53 5.1006 3.0634 1.1766 3.1995 2.9083 5.8323
H 54 5.2005 3.6200 1.6199 4.0130 3.2380 5.8142
H 55 6.0625 3.0634 1.1766 3.8121 2.5121 6.6898
H 56 8.4158 1.7732 3.5192 1.4157 2.7431 9.3512
H 57 5.6520 2.8292 2.7431 1.4158 3.5192 6.6110
H 58 8.7272 2.1114 2.5121 3.8121 1.1766 9.4387
H 59 9.4829 2.2900 3.2380 4.0130 1.6199 10.2247
H 60 9.0888 1.5200 2.9083 3.1995 1.1766 9.8833
H 61 2.2900 10.0650 8.4157 9.2900 10.1333 1.4157
H 62 2.2901 9.0479 7.8169 7.8744 9.3864 2.6200
H 63 6.1988 4.0130 4.3433 2.2901 4.8708 7.1976
H 64 2.6199 10.2247 8.7922 9.2024 10.4482 2.2900
H 65 7.8170 4.2100 5.1927 2.6200 5.1927 8.8162
H 66 10.7159 2.9083 4.7391 4.0750 3.0634 11.5685
H 67 10.9337 3.2380 5.1928 4.0601 3.6200 11.8231
H 68 10.0967 2.5121 4.5068 3.1879 3.0634 10.9974
C 25 C 26 C 27 C 28 C 29 C 30
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C 25 0.0000
C 26 6.0000 0.0000
C 27 7.8103 4.3589 0.0000
C 28 6.0828 3.6055 1.7321 0.0000
C 29 8.7178 4.0000 1.7320 3.0000 0.0000
C 30 9.1652 3.4641 3.6055 4.3589 2.0000 0.0000
C 31 2.0000 7.2111 9.6437 7.9372 10.3923 10.5830
C 32 1.0000 7.0000 8.6603 6.9282 9.6437 10.1489
C 33 7.9373 5.1962 1.0000 2.0000 2.6457 4.5826
C 34 6.2450 4.5826 2.0000 1.0000 3.6056 5.1962
C 35 1.7320 7.5498 9.5394 7.8102 10.4403 10.8166
C 36 7.2112 5.2915 1.7320 1.7321 3.4641 5.2915
C 37 10.4404 5.5678 3.0000 4.5826 1.7321 2.6458
H 38 4.0602 2.6008 3.9755 2.3800 4.6695 5.2004
H 39 4.0761 3.1021 3.7689 2.0783 4.6716 5.4215
H 40 3.7221 3.8917 4.1189 2.3874 5.2293 6.1381
H 41 2.9562 3.1671 6.1177 4.5875 6.5339 6.5415
H 42 3.5890 2.4266 5.3984 3.9399 5.7469 5.7556
H 43 3.1513 4.5430 4.8211 3.1021 5.9981 6.9193
H 44 2.4060 4.9780 5.6148 3.8917 6.7558 7.5856
H 45 1.6278 5.1332 6.2748 4.5430 7.3136 7.9887
H 46 1.1267 4.9969 6.7004 4.9779 7.5914 8.0746
H 47 2.0296 4.8384 7.7334 6.1176 8.2505 8.2566
H 48 2.3452 4.0630 6.9830 5.3984 7.4597 7.4664
H 49 7.4970 3.2380 1.2347 1.8397 1.2347 2.6008
H 50 7.8170 1.8397 4.2100 4.2101 3.1407 1.8396
H 51 2.2901 6.1257 9.0479 7.4070 9.5919 9.5669
H 52 0.6201 5.7153 7.2598 5.5285 8.2283 8.7718
H 53 5.4719 0.6200 4.1517 3.1879 4.0478 3.8121
H 54 5.7153 0.6200 4.9340 4.0601 4.6200 4.0130
H 55 6.5443 0.6200 4.6403 4.0750 4.0477 3.1995
H 56 8.3334 4.4726 0.6200 2.2901 1.2347 3.2069
H 57 5.5286 3.2069 2.2901 0.6200 3.3533 4.4726
H 58 9.0685 3.1995 4.0750 4.6403 2.5558 0.6200
H 59 9.7747 4.0130 4.0601 4.9340 2.3716 0.6200
H 60 9.3023 3.8121 3.1879 4.1517 1.4956 0.6200
H 61 2.6199 7.6540 10.2247 8.5255 10.9336 11.0591
H 62 1.4158 7.3297 8.6825 6.9559 9.7593 10.3791
H 63 5.8142 4.8212 2.6200 1.4158 4.2100 5.7415
H 64 2.2900 8.1660 10.0650 8.3333 11.0074 11.4194
H 65 7.4071 5.8809 2.2901 2.2901 4.0130 5.8808
H 66 10.8122 5.6973 3.5505 5.0676 2.1115 2.5121
H 67 10.9511 6.1810 3.3533 5.0105 2.2901 3.2380
H 68 10.0930 5.5055 2.4825 4.1340 1.5201 2.9083
C 31 C 32 C 33 C 34 C 35 C 36
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C 31 0.0000
C 32 1.7320 0.0000
C 33 9.8489 8.7178 0.0000
C 34 8.1853 7.0000 1.7321 0.0000
C 35 1.0000 1.0000 9.6437 7.9372 0.0000
C 36 9.1652 7.9373 1.0000 1.0001 8.8882 0.0000
C 37 12.1244 11.3579 3.6056 5.0001 12.1656 4.5826
H 38 5.7415 5.0105 4.3800 3.0074 5.7745 3.9755
H 39 5.8749 4.9779 4.0522 2.5563 5.8077 3.5476
H 40 5.6350 4.5430 4.2190 2.5563 5.4395 3.5476
H 41 4.0507 3.9400 6.5861 5.1957 4.3998 6.1775
H 42 4.8282 4.5876 5.9239 4.6339 5.1246 5.5909
H 43 5.1246 3.8918 4.8262 3.1101 4.8282 4.0630
H 44 4.3998 3.1022 5.6193 3.8981 4.0507 4.8385
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H 48 3.1512 3.2657 7.3968 5.9239 3.5889 6.9194
H 49 9.2024 8.4158 2.2146 2.6009 9.2230 2.7431
H 50 9.0479 8.8162 5.1927 5.1927 9.3864 5.6200
H 51 1.4158 2.6200 9.3864 7.8169 2.2901 8.8162
H 52 2.6200 1.4158 7.3542 5.6519 2.2901 6.6110
H 53 6.7780 6.4705 4.9156 4.1339 7.0617 4.9081
H 54 6.7959 6.7116 5.7415 5.0104 7.1976 5.7745
H 55 7.6699 7.5433 5.5322 5.0675 8.0561 5.7166
H 56 10.1333 9.2024 1.4158 2.6200 10.0650 2.2900
H 57 7.3542 6.3988 2.6200 1.4158 7.2598 2.2901
H 58 10.3966 10.0616 5.0675 5.5322 10.6847 5.7166
H 59 11.1707 10.7603 5.0104 5.7415 11.4194 5.7744
H 60 10.8018 10.2729 4.1339 4.9156 10.9821 4.9081
H 61 0.6200 2.2900 10.4482 8.7922 1.4158 9.7747
H 62 2.2901 0.6200 8.6686 6.9386 1.4158 7.8438
H 63 7.7823 6.5242 2.2901 0.6200 7.4796 1.4158
H 64 1.4158 1.4157 10.1333 8.4157 0.6200 9.3512
H 65 9.3864 8.0775 1.4158 1.4158 9.0479 0.6200
H 66 12.4460 11.7464 4.2047 5.5456 12.5290 5.1724
H 67 12.6651 11.8552 3.8242 5.3371 12.6801 4.8212
H 68 11.8266 10.9907 3.0148 4.4739 11.8235 4.0019
C 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
C 37 0.0000
H 38 6.3988 0.0000
H 39 6.3804 0.5869 0.0000
H 40 6.9001 1.3134 0.7971 0.0000
H 41 8.2506 2.2128 2.6463 2.9532 0.0000
H 42 7.4597 1.6310 2.1561 2.6463 0.7971 0.0000
H 43 7.6549 1.9445 1.5278 0.7847 3.0558 2.9500
H 44 8.4275 2.4531 2.1652 1.5278 2.9500 3.0558
H 45 9.0124 2.7884 2.6463 2.1562 2.6464 2.9533
H 46 9.3137 2.9379 2.9532 2.6463 2.1562 2.6464
H 47 9.9726 3.7599 4.0618 4.1032 1.7320 2.5291
H 48 9.1797 3.0232 3.3739 3.5153 0.9350 1.7321
H 49 2.9436 3.4641 3.4401 3.9970 5.4201 4.6496
H 50 4.3433 4.1417 4.5254 5.3139 5.0067 4.2619
H 51 11.3140 5.0728 5.3348 5.2854 3.0690 3.8654
H 52 9.9421 3.6055 3.5623 3.1510 2.8259 3.3573
H 53 5.6973 1.9817 2.4913 3.2773 2.7306 1.9515
H 54 6.1810 2.7014 3.2552 4.0148 2.7986 2.1322
H 55 5.5055 3.2203 3.7160 4.5077 3.6569 2.9559
H 56 2.3801 4.4186 4.2669 4.6715 6.5026 5.7571
H 57 5.0105 1.7600 1.4808 1.8903 3.9683 3.3288
H 58 3.2567 5.1981 5.4809 6.2304 6.3459 5.5768
H 59 2.6009 5.8193 6.0411 6.7553 7.1238 6.3426
H 60 2.0404 5.2761 5.4328 6.1077 6.7883 5.9935
H 61 12.6651 6.3006 6.4565 6.2391 4.5177 5.3074
H 62 11.4563 5.1928 5.0909 4.5739 4.3563 4.9497
H 63 5.6200 2.9280 2.4045 2.2194 5.0385 4.5519
H 64 12.7289 6.3492 6.3573 5.9513 5.0188 5.7400
H 65 5.0104 4.4187 3.9476 3.8376 6.5935 6.0474
H 66 0.6200 6.7546 6.7800 7.3389 8.5141 7.7181
H 67 0.6200 6.9282 6.8793 7.3639 8.8238 8.0360
H 68 0.6200 6.0855 6.0182 6.4910 8.0265 7.2452
H 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------
H 43 0.0000
H 44 0.7971 0.0000
H 45 1.5279 0.7848 0.0000
H 46 2.1653 1.5279 0.7971 0.0000
H 47 3.8857 3.4209 2.7657 1.9785 0.0000
H 48 3.4209 3.0946 2.5703 1.8728 0.7970 0.0000
H 49 4.7686 5.5226 6.0799 6.3704 7.1146 6.3324
H 50 6.0474 6.5935 6.8492 6.7864 6.6668 5.8978
H 51 4.9497 4.3563 3.6051 2.8283 1.3415 2.1355
H 52 2.5480 1.7907 1.0201 0.7184 2.2861 2.3980
H 53 3.9231 4.3633 4.5396 4.4408 4.4455 3.6543
H 54 4.5962 4.9408 5.0008 4.7719 4.3992 3.6478
H 55 5.1628 5.5938 5.7324 5.5664 5.2751 4.5200
H 56 5.3919 6.1816 6.8225 7.2158 8.1562 7.3908
H 57 2.6476 3.4171 4.0245 4.4139 5.5016 4.7792
H 58 7.0013 7.6281 7.9764 8.0009 8.0359 7.2558
H 59 7.5371 8.2053 8.6077 8.6874 8.8311 8.0442
H 60 6.8923 7.5936 8.0488 8.1946 8.5167 7.7211
H 61 5.7400 5.0188 4.2353 3.5973 2.8161 3.5955
H 62 3.8654 3.0690 2.4458 2.3361 3.3701 3.7575
H 63 2.6629 3.4289 4.1891 4.8032 6.3172 5.6991
H 64 5.3074 4.5177 3.7987 3.4160 3.5651 4.2080
H 65 4.2619 5.0067 5.7793 6.4155 7.9281 7.2933
H 66 8.1048 8.8661 9.4238 9.6869 10.2442 9.4480
H 67 8.1055 8.8871 9.4950 9.8251 10.5403 9.7498
H 68 7.2302 8.0129 8.6260 8.9679 9.7329 8.9465
H 49 H 50 H 51 H 52 H 53 H 54
------------------------------------------------------------------
H 49 0.0000
H 50 2.9788 0.0000
H 51 8.4530 7.9373 0.0000
H 52 7.0000 7.5029 2.8059 0.0000
H 53 3.1297 2.3470 5.7624 5.1581 0.0000
H 54 3.8389 2.2901 5.6520 5.4861 0.8768 0.0000
H 55 3.4558 1.4245 6.5278 6.2842 1.2399 0.8768
H 56 1.2346 4.0601 9.4829 7.7951 4.3482 5.0728
H 57 2.1302 4.0601 6.7959 4.9897 2.7290 3.6055
H 58 2.9813 1.4244 9.3246 8.7090 3.6267 3.6980
H 59 3.1407 2.2900 10.1333 9.3863 4.3934 4.5379
H 60 2.3258 2.3470 9.8423 8.8775 4.0841 4.3934
H 61 9.7538 9.4829 1.6199 3.2400 7.2474 7.2111
H 62 8.5255 9.1224 3.2400 1.6200 6.7769 7.0819
H 63 3.1644 5.6083 7.5029 5.2089 4.3206 5.1927
H 64 9.7853 10.0017 2.8059 2.8059 7.6737 7.8169
H 65 3.3533 6.2400 9.1224 6.7959 5.4780 6.3493
H 66 3.3461 4.3108 11.5831 10.3318 5.8895 6.2979
H 67 3.4641 4.9591 11.8817 10.4403 6.2979 6.7954
H 68 2.6270 4.4626 11.0731 9.5767 5.5678 6.1249
H 55 H 56 H 57 H 58 H 59 H 60
------------------------------------------------------------------
H 55 0.0000
H 56 4.6766 0.0000
H 57 3.7269 2.8059 0.0000
H 58 2.8441 3.7269 4.6766 0.0000
H 59 3.6980 3.6055 5.0728 0.8768 0.0000
H 60 3.6267 2.7290 4.3482 1.2399 0.8768 0.0000
H 61 8.0877 10.7057 7.9372 10.8502 11.6392 11.2982
H 62 7.8925 9.2441 6.4586 10.3260 10.9951 10.4686
H 63 5.3469 3.2400 1.6200 6.0473 6.3006 5.4888
H 64 8.6747 10.6008 7.7951 11.2945 12.0240 11.5763
H 65 6.3190 2.8059 2.8059 6.3190 6.3492 5.4779
H 66 5.5678 2.9334 5.4575 3.0875 2.3258 1.9642
H 67 6.1249 2.7431 5.4752 3.8414 3.1408 2.6423
H 68 5.5127 1.8690 4.6037 3.5282 2.9813 2.2884
H 61 H 62 H 63 H 64 H 65 H 66
------------------------------------------------------------------
H 61 0.0000
H 62 2.8059 0.0000
H 63 8.3955 6.4284 0.0000
H 64 1.6200 1.6199 7.9372 0.0000
H 65 10.0017 7.9373 1.6200 9.4829 0.0000
H 66 12.9733 11.8696 6.1647 13.1021 5.6146 0.0000
H 67 13.2128 11.9334 5.9543 13.2360 5.1927 0.8768
H 68 12.3803 11.0623 5.0926 12.3755 4.4107 1.2399
H 67 H 68
----------------------
H 67 0.0000
H 68 0.8768 0.0000
ATOMIC CHARGES
O 1 -0.4567402156
O 2 -0.2452190125
O 3 -0.4646129308
O 4 -0.2452394404
O 5 -0.5760392074
O 6 0.0414410508
N 7 -0.2946683963
N 8 -0.3206844679
N 9 0.0796014190
C 10 0.1160525751
C 11 -0.0132788392
C 12 0.0363924781
C 13 -0.0368048325
C 14 -0.0005334311
C 15 0.0241682186
C 16 0.0508156393
C 17 0.0651628521
C 18 0.3378366938
C 19 -0.0333605437
C 20 0.0651428422
C 21 0.0156846245
C 22 -0.0286713892
C 23 0.0156843648
C 24 -0.0573431633
C 25 -0.0573431633
C 26 -0.0259926711
C 27 0.0196614620
C 28 -0.0572498306
C 29 0.3372768204
C 30 -0.0259926722
C 31 -0.0614605279
C 32 -0.0614605279
C 33 0.2734361119
C 34 -0.0550641877
C 35 -0.0617406695
C 36 0.0156030033
C 37 0.0819856449
H 38 0.0746726324
H 39 0.0301584427
H 40 0.0301584427
H 41 0.0462841379
H 42 0.0462841379
H 43 0.0278711505
H 44 0.0278711505
H 45 0.0426621986
H 46 0.0426621986
H 47 0.0475650145
H 48 0.0475650145
H 49 0.0451425913
H 50 0.1515718967
H 51 0.0620699700
H 52 0.0620699700
H 53 0.0289969974
H 54 0.0289969974
H 55 0.0289969974
H 56 0.0688219538
H 57 0.0620624960
H 58 0.0289969974
H 59 0.0289969974
H 60 0.0289969974
H 61 0.0617669589
H 62 0.0617669589
H 63 0.0619758149
H 64 0.0617583596
H 65 0.0685170150
H 66 0.0660979430
H 67 0.0660979430
H 68 0.0660979430
BOND ANGLES
11 10 1 C3 C3 O3 120.001
10 1 18 C3 O3 C2 119.999
12 10 1 C3 C3 O3 120.001
10 1 18 C3 O3 C2 119.999
38 10 1 HC C3 O3 60.002
10 1 18 C3 O3 C2 119.999
37 3 29 C3 O3 C2 120.001
29 3 37 C2 O3 C3 120.001
3 37 66 O3 C3 HC 90.004
3 37 67 O3 C3 HC 179.974
3 37 68 O3 C3 HC 89.996
14 7 12 C3 N3 C3 120.001
7 12 41 N3 C3 HC 80.006
7 12 42 N3 C3 HC 160.003
15 7 12 C3 N3 C3 119.999
7 12 41 N3 C3 HC 80.006
7 12 42 N3 C3 HC 160.003
12 7 14 C3 N3 C3 120.001
7 14 45 N3 C3 HC 159.996
7 14 46 N3 C3 HC 79.997
15 7 14 C3 N3 C3 120.001
7 14 45 N3 C3 HC 159.996
7 14 46 N3 C3 HC 79.997
12 7 15 C3 N3 C3 119.999
7 15 19 N3 C3 Car 120.001
7 15 47 N3 C3 HC 159.996
7 15 48 N3 C3 HC 80.006
14 7 15 C3 N3 C3 120.001
7 15 19 N3 C3 Car 120.001
7 15 47 N3 C3 HC 159.996
7 15 48 N3 C3 HC 80.006
23 8 21 C2 Npl C2 120.001
8 21 26 Npl C2 C3 120.001
50 8 21 HC Npl C2 119.998
8 21 26 Npl C2 C3 120.001
21 8 23 C2 Npl C2 120.001
8 23 30 Npl C2 C3 119.999
50 8 23 HC Npl C2 120.001
8 23 30 Npl C2 C3 119.999
21 8 50 C2 Npl HC 119.998
23 8 50 C2 Npl HC 120.001
1 10 11 O3 C3 C3 120.001
10 11 13 C3 C3 C3 119.998
10 11 39 C3 C3 HC 79.995
10 11 40 C3 C3 HC 160.004
12 10 11 C3 C3 C3 119.998
10 11 13 C3 C3 C3 119.998
10 11 39 C3 C3 HC 79.995
10 11 40 C3 C3 HC 160.004
38 10 11 HC C3 C3 59.998
10 11 13 C3 C3 C3 119.998
10 11 39 C3 C3 HC 79.995
10 11 40 C3 C3 HC 160.004
1 10 12 O3 C3 C3 120.001
10 12 41 C3 C3 HC 159.993
10 12 42 C3 C3 HC 79.996
11 10 12 C3 C3 C3 119.998
10 12 41 C3 C3 HC 159.993
10 12 42 C3 C3 HC 79.996
38 10 12 HC C3 C3 179.974
10 12 41 C3 C3 HC 159.993
10 12 42 C3 C3 HC 79.996
1 10 38 O3 C3 HC 60.002
11 10 38 C3 C3 HC 59.998
12 10 38 C3 C3 HC 179.974
39 11 13 HC C3 C3 160.007
11 13 14 C3 C3 C3 120.001
11 13 43 C3 C3 HC 79.996
11 13 44 C3 C3 HC 159.993
40 11 13 HC C3 C3 79.998
11 13 14 C3 C3 C3 120.001
11 13 43 C3 C3 HC 79.996
11 13 44 C3 C3 HC 159.993
13 11 39 C3 C3 HC 160.007
40 11 39 HC C3 HC 80.009
13 11 40 C3 C3 HC 79.998
39 11 40 HC C3 HC 80.009
42 12 41 HC C3 HC 79.997
41 12 42 HC C3 HC 79.997
43 13 14 HC C3 C3 160.003
13 14 45 C3 C3 HC 80.004
13 14 46 C3 C3 HC 160.002
44 13 14 HC C3 C3 80.006
13 14 45 C3 C3 HC 80.004
13 14 46 C3 C3 HC 160.002
14 13 43 C3 C3 HC 160.003
44 13 43 HC C3 HC 79.997
14 13 44 C3 C3 HC 80.006
43 13 44 HC C3 HC 79.997
46 14 45 HC C3 HC 79.999
45 14 46 HC C3 HC 79.999
47 15 19 HC C3 Car 80.003
15 19 24 C3 Car Car 120.001
15 19 25 C3 Car Car 119.998
48 15 19 HC C3 Car 159.993
15 19 24 C3 Car Car 120.001
15 19 25 C3 Car Car 119.998
19 15 47 Car C3 HC 80.003
48 15 47 HC C3 HC 79.990
19 15 48 Car C3 HC 159.993
47 15 48 HC C3 HC 79.990
20 16 17 C2 C3 C2 120.001
16 17 18 C3 C2 C2 120.001
16 17 21 C3 C2 C2 119.998
22 16 17 Car C3 C2 119.998
16 17 18 C3 C2 C2 120.001
16 17 21 C3 C2 C2 119.998
49 16 17 HC C3 C2 179.974
16 17 18 C3 C2 C2 120.001
16 17 21 C3 C2 C2 119.998
17 16 20 C2 C3 C2 120.001
16 20 23 C3 C2 C2 120.001
16 20 29 C3 C2 C2 119.999
22 16 20 Car C3 C2 120.001
16 20 23 C3 C2 C2 120.001
16 20 29 C3 C2 C2 119.999
49 16 20 HC C3 C2 60.002
16 20 23 C3 C2 C2 120.001
16 20 29 C3 C2 C2 119.999
17 16 22 C2 C3 Car 119.998
16 22 27 C3 Car Car 120.001
16 22 28 C3 Car Car 119.998
20 16 22 C2 C3 Car 120.001
16 22 27 C3 Car Car 120.001
16 22 28 C3 Car Car 119.998
49 16 22 HC C3 Car 59.998
16 22 27 C3 Car Car 120.001
16 22 28 C3 Car Car 119.998
17 16 49 C2 C3 HC 179.974
20 16 49 C2 C3 HC 60.002
22 16 49 Car C3 HC 59.998
21 17 18 C2 C2 C2 120.001
18 17 21 C2 C2 C2 120.001
17 21 26 C2 C2 C3 120.001
25 19 24 Car Car Car 120.001
19 24 31 Car Car Car 119.999
19 24 51 Car Car HC 120.001
24 19 25 Car Car Car 120.001
19 25 32 Car Car Car 120.001
19 25 52 Car Car HC 119.997
29 20 23 C2 C2 C2 120.001
20 23 30 C2 C2 C3 120.001
23 20 29 C2 C2 C2 120.001
28 22 27 Car Car Car 120.001
22 27 33 Car Car Car 120.001
22 27 56 Car Car HC 119.998
27 22 28 Car Car Car 120.001
22 28 34 Car Car Car 119.998
22 28 57 Car Car HC 120.000
51 24 31 HC Car Car 120.001
24 31 35 Car Car Car 120.001
24 31 61 Car Car HC 119.998
31 24 51 Car Car HC 120.001
52 25 32 HC Car Car 120.002
25 32 35 Car Car Car 119.999
25 32 62 Car Car HC 120.001
32 25 52 Car Car HC 120.002
54 26 53 HC C3 HC 90.000
55 26 53 HC C3 HC 179.974
53 26 54 HC C3 HC 90.000
55 26 54 HC C3 HC 90.000
53 26 55 HC C3 HC 179.974
54 26 55 HC C3 HC 90.000
56 27 33 HC Car Car 120.002
27 33 36 Car Car Car 120.001
33 27 56 Car Car HC 120.002
57 28 34 HC Car Car 120.002
28 34 36 Car Car Car 119.998
28 34 63 Car Car HC 120.002
34 28 57 Car Car HC 120.002
59 30 58 HC C3 HC 90.000
60 30 58 HC C3 HC 179.974
58 30 59 HC C3 HC 90.000
60 30 59 HC C3 HC 90.000
58 30 60 HC C3 HC 179.974
59 30 60 HC C3 HC 90.000
61 31 35 HC Car Car 120.002
31 35 64 Car Car HC 120.002
35 31 61 Car Car HC 120.002
62 32 35 HC Car Car 120.001
32 35 64 Car Car HC 119.998
35 32 62 Car Car HC 120.001
63 34 36 HC Car Car 120.000
34 36 65 Car Car HC 119.998
36 34 63 Car Car HC 120.000
67 37 66 HC C3 HC 90.000
68 37 66 HC C3 HC 179.974
66 37 67 HC C3 HC 90.000
68 37 67 HC C3 HC 90.000
66 37 68 HC C3 HC 179.974
67 37 68 HC C3 HC 90.000
TORSION ANGLES
11 10 1 18 0.026
12 10 1 18 179.974
38 10 1 18 0.026
10 1 18 2 0.026
10 1 18 17 179.974
37 3 29 4 0.026
37 3 29 20 179.974
29 3 37 66 179.974
29 3 37 67 0.026
29 3 37 68 0.026
14 7 12 10 0.026
14 7 12 41 179.974
14 7 12 42 179.974
15 7 12 10 179.974
15 7 12 41 0.026
15 7 12 42 0.026
12 7 14 13 0.026
12 7 14 45 179.974
12 7 14 46 179.974
15 7 14 13 179.974
15 7 14 45 0.026
15 7 14 46 0.026
12 7 15 19 179.974
12 7 15 47 0.026
12 7 15 48 0.026
14 7 15 19 0.026
14 7 15 47 179.974
14 7 15 48 179.974
23 8 21 17 0.026
23 8 21 26 179.974
50 8 21 17 179.974
50 8 21 26 0.026
21 8 23 20 0.026
21 8 23 30 179.974
50 8 23 20 179.974
50 8 23 30 0.026
5 9 33 27 179.974
5 9 33 36 0.026
6 9 33 27 0.026
6 9 33 36 179.974
1 10 11 13 179.974
1 10 11 39 0.026
1 10 11 40 0.026
12 10 11 13 0.026
12 10 11 39 179.974
12 10 11 40 179.974
38 10 11 13 179.974
38 10 11 39 0.026
38 10 11 40 0.026
1 10 12 7 179.974
1 10 12 41 0.026
1 10 12 42 0.026
11 10 12 7 0.026
11 10 12 41 179.974
11 10 12 42 179.974
38 10 12 7 0.026
38 10 12 41 179.974
38 10 12 42 179.974
10 11 13 14 0.026
10 11 13 43 179.974
10 11 13 44 179.974
39 11 13 14 179.974
39 11 13 43 0.026
39 11 13 44 0.026
40 11 13 14 179.974
40 11 13 43 0.026
40 11 13 44 0.026
11 13 14 7 0.026
11 13 14 45 179.974
11 13 14 46 179.974
43 13 14 7 179.974
43 13 14 45 0.026
43 13 14 46 0.026
44 13 14 7 179.974
44 13 14 45 0.026
44 13 14 46 0.026
7 15 19 24 179.974
7 15 19 25 0.026
47 15 19 24 0.026
47 15 19 25 179.974
48 15 19 24 0.026
48 15 19 25 179.974
20 16 17 18 179.974
20 16 17 21 0.026
22 16 17 18 0.026
22 16 17 21 179.974
49 16 17 18 0.026
49 16 17 21 179.974
17 16 20 23 0.026
17 16 20 29 179.974
22 16 20 23 179.974
22 16 20 29 0.026
49 16 20 23 179.974
49 16 20 29 0.026
17 16 22 27 179.974
17 16 22 28 0.026
20 16 22 27 0.026
20 16 22 28 179.974
49 16 22 27 0.026
49 16 22 28 179.974
16 17 18 1 179.974
16 17 18 2 0.026
21 17 18 1 0.026
21 17 18 2 179.974
16 17 21 8 0.026
16 17 21 26 179.974
18 17 21 8 179.974
18 17 21 26 0.026
15 19 24 31 179.974
15 19 24 51 0.026
25 19 24 31 0.026
25 19 24 51 179.974
15 19 25 32 179.974
15 19 25 52 0.026
24 19 25 32 0.026
24 19 25 52 179.974
16 20 23 8 0.026
16 20 23 30 179.974
29 20 23 8 179.974
29 20 23 30 0.026
16 20 29 3 179.974
16 20 29 4 0.026
23 20 29 3 0.026
23 20 29 4 179.974
8 21 26 53 179.974
8 21 26 54 0.026
8 21 26 55 0.026
17 21 26 53 0.026
17 21 26 54 179.974
17 21 26 55 179.974
16 22 27 33 179.974
16 22 27 56 0.026
28 22 27 33 0.026
28 22 27 56 179.974
16 22 28 34 179.974
16 22 28 57 0.026
27 22 28 34 0.026
27 22 28 57 179.974
8 23 30 58 0.026
8 23 30 59 0.026
8 23 30 60 179.974
20 23 30 58 179.974
20 23 30 59 179.974
20 23 30 60 0.026
19 24 31 35 0.026
19 24 31 61 179.974
51 24 31 35 179.974
51 24 31 61 0.026
19 25 32 35 0.026
19 25 32 62 179.974
52 25 32 35 179.974
52 25 32 62 0.026
22 27 33 9 179.974
22 27 33 36 0.026
56 27 33 9 0.026
56 27 33 36 179.974
22 28 34 36 0.026
22 28 34 63 179.974
57 28 34 36 179.974
57 28 34 63 0.026
24 31 35 32 0.026
24 31 35 64 179.974
61 31 35 32 179.974
61 31 35 64 0.026
25 32 35 31 0.026
25 32 35 64 179.974
62 32 35 31 179.974
62 32 35 64 0.026
9 33 36 34 179.974
9 33 36 65 0.026
27 33 36 34 0.026
27 33 36 65 179.974
28 34 36 33 0.026
28 34 36 65 179.974
63 34 36 33 179.974
63 34 36 65 0.026
CHIRAL ATOMS
N 7 is chiral: counterclockwise
C 10 is chiral: counterclockwise
C 16 is chiral: counterclockwise
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