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Neferine |
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ID: API-45493 CAS:2292-16-2 Supplier:APIchem SMILES:O(c1cc2[C@H](N(CCc2cc1OC)C)Cc1ccc(OC)cc1)c1cc(C[C@H]2N(CCc3c2cc(OC)c(OC)c3)C)ccc1O ChemMol.com FORMULA: C38H44N2O6
MASS: 624.7658
EXACT MASS: 624.3199371
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 O 5 O 6
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O 1 0.0000
O 2 2.0000 0.0000
O 3 6.5762 7.9513 0.0000
O 4 7.9664 9.5624 2.0000 0.0000
O 5 2.0000 3.4641 7.5733 8.5821 0.0000
O 6 7.5733 8.5822 1.9302 3.3654 8.8985 0.0000
N 7 4.6001 6.5770 4.4241 4.6535 4.3583 6.2594
N 8 4.4241 4.6536 4.5490 6.5288 6.3061 4.3583
C 9 4.3589 6.2450 3.4922 4.0415 4.5826 5.2711
C 10 3.4922 4.0415 4.3219 6.2126 5.3126 4.5826
C 11 2.6458 3.0000 5.2052 7.0137 4.5826 5.6095
C 12 5.2342 7.0351 2.6457 3.0000 5.6095 4.5275
C 13 4.6536 4.4241 5.5765 7.5627 6.6283 5.2424
C 14 5.6294 7.6127 4.6536 4.4241 5.2424 6.5680
C 15 4.0415 3.4922 6.2728 8.2184 6.0416 6.1533
C 16 3.0000 2.6458 6.0896 7.9486 5.0001 6.2941
C 17 6.3180 8.2580 4.0415 3.4921 6.1533 5.9705
C 18 3.4641 5.2915 3.6310 4.6176 4.0000 5.1897
C 19 6.1242 7.9751 3.0000 2.6457 6.2941 4.9293
C 20 3.6309 4.6176 3.4351 5.2648 5.2126 4.0000
C 21 1.7320 2.6457 5.3056 6.9489 3.6055 6.0316
C 22 2.6457 4.5826 4.6072 5.6040 3.0000 6.0824
C 23 5.3208 6.9547 1.7320 2.6457 6.0316 3.5554
C 24 4.0311 6.0310 5.2622 5.6380 3.4723 7.0245
C 25 5.2623 5.6381 3.9703 5.9700 7.0621 3.4724
C 26 2.6457 1.7320 6.9373 8.7329 4.5826 7.2580
C 27 6.9662 8.7512 2.6458 1.7320 7.2579 4.4990
C 28 4.6072 5.6040 2.6042 4.5410 6.0971 3.0001
C 29 1.0000 1.7320 6.2603 7.8338 3.0000 7.0315
C 30 1.7320 1.0000 7.0129 8.6809 3.6056 7.5889
C 31 6.2715 7.8326 1.0000 1.7321 7.0315 2.9297
C 32 7.0315 8.6867 1.7321 0.9999 7.5889 3.5190
C 33 1.7320 3.6055 5.0214 6.2764 2.6458 6.2566
C 34 3.0000 5.0000 5.3180 6.0414 2.6458 6.9216
C 35 1.0000 3.0000 6.0214 7.2440 1.7321 7.2254
C 36 5.3180 6.0415 2.9396 4.9396 6.9447 2.6458
C 37 5.0215 6.2764 1.7038 3.5697 6.2549 2.6457
C 38 1.7320 3.6055 6.5812 7.5874 1.0001 7.9448
C 39 2.6457 4.5826 6.2708 7.0414 1.7321 7.8084
C 40 6.2709 7.0415 2.5735 4.5057 7.8251 1.7320
C 41 6.0214 7.2439 0.9405 2.9403 7.2198 1.7321
C 42 6.5812 7.5875 1.6566 3.5248 7.9486 1.0000
C 43 3.0000 1.0000 8.7299 10.4129 4.3589 9.2088
C 44 7.5676 8.8998 1.0001 1.7321 8.5685 1.6335
C 45 8.7505 10.4186 3.0000 1.0000 9.2088 4.2574
C 46 8.2103 9.0414 2.9301 4.2551 9.6559 1.0000
H 47 3.8795 5.8150 4.0411 4.6615 3.9757 5.7598
H 48 4.0411 4.6615 3.8363 5.7749 5.7946 3.9758
H 49 5.2049 5.0430 5.4133 7.4127 7.1605 4.8796
H 50 5.0650 4.6083 6.1298 8.1239 7.0586 5.6725
H 51 5.4717 7.4704 5.2049 5.0429 4.8795 7.1041
H 52 6.1853 8.1771 5.0651 4.6083 5.6725 6.9930
H 53 4.6278 3.9194 6.6441 8.6161 6.6261 6.3595
H 54 3.9755 3.1283 6.8410 8.7688 5.9590 6.7693
H 55 6.6940 8.6614 4.6278 3.9194 6.3594 6.5526
H 56 6.8838 8.8048 3.9754 3.1283 6.7692 5.8806
H 57 3.8917 5.6192 3.0149 4.0950 4.5875 4.5787
H 58 3.1022 4.8263 3.6394 4.8687 3.9400 5.0203
H 59 3.0149 4.0950 3.8715 5.6031 4.6040 4.5875
H 60 3.6395 4.8688 3.0844 4.8085 5.0315 3.9399
H 61 1.8396 3.1407 4.8560 6.4217 3.4849 5.7404
H 62 4.8649 6.4222 1.8397 3.1407 5.7404 3.4509
H 63 3.5019 5.4981 4.9816 5.5728 3.1951 6.6663
H 64 3.7696 5.7541 5.8076 6.2509 2.9597 7.5266
H 65 4.5831 6.5792 5.5976 5.7695 3.8307 7.4173
H 66 4.9817 5.5728 3.4453 5.4424 6.6967 3.1951
H 67 5.8076 6.2509 3.7027 5.6846 7.5592 2.9597
H 68 5.5976 5.7695 4.5194 6.5139 7.4610 3.8307
H 69 3.1407 1.8396 7.4795 9.3038 5.0104 7.7042
H 70 7.5113 9.3250 3.1408 1.8396 7.7042 4.9215
H 71 1.8397 3.4849 4.7397 6.1529 3.1409 5.8311
H 72 3.6200 5.6200 5.2376 5.7594 3.1408 6.9427
H 73 5.2377 5.7595 3.5596 5.5596 6.9747 3.1408
H 74 4.7398 6.1529 1.8369 3.4676 5.8219 3.1408
H 75 3.1408 5.0104 6.7322 7.3733 1.8397 8.3284
H 76 6.7321 7.3732 3.0660 4.9264 8.3492 1.8397
H 77 6.3526 7.6846 0.3226 2.3206 7.4134 1.8397
H 78 3.0634 1.1766 8.3736 10.1146 4.6403 8.7524
H 79 3.6200 1.6200 9.2341 10.9529 4.9340 9.6291
H 80 3.0634 1.1766 9.1145 10.7387 4.1517 9.6835
H 81 7.6679 9.1047 1.1767 1.1120 8.5331 2.2534
H 82 8.1834 9.4932 1.6201 1.8397 9.1860 1.7370
H 83 7.5172 8.7341 1.1766 2.3521 8.6482 1.0136
H 84 8.3986 10.1263 3.0634 1.1766 8.7524 4.5417
H 85 9.2577 10.9618 3.6200 1.6200 9.6291 4.8318
H 86 9.1312 10.7390 3.0635 1.1767 9.6835 4.0489
H 87 2.6200 4.0130 7.9595 8.8564 0.6200 9.3581
H 88 8.6788 9.5824 3.0011 4.0436 10.0559 1.1766
H 89 8.6399 9.3686 3.5501 4.8283 10.1467 1.6200
H 90 7.7631 8.5113 2.9889 4.5420 9.2802 1.1767
N 7 N 8 C 9 C 10 C 11 C 12
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N 7 0.0000
N 8 6.1442 0.0000
C 9 1.0415 5.2126 0.0000
C 10 5.2184 1.0416 4.3384 0.0000
C 11 5.3256 1.8001 4.5826 1.0416 0.0000
C 12 1.8001 5.3059 1.0416 4.5712 5.0243 0.0000
C 13 7.0185 1.0416 6.1309 1.8001 2.0693 6.2977
C 14 1.0417 7.0124 1.8001 6.1324 6.3143 2.0694
C 15 7.0778 1.8002 6.2861 2.0693 1.7761 6.6150
C 16 6.2777 2.0693 5.5678 1.7760 1.0000 6.0243
C 17 1.8001 7.0612 2.0692 6.2792 6.6229 1.7760
C 18 1.7701 4.3833 1.0000 3.4484 3.6056 1.7701
C 19 2.0694 6.2545 1.7761 5.5548 6.0244 1.0001
C 20 4.3808 1.7702 3.4425 1.0001 1.7702 3.5912
C 21 4.6129 2.7088 4.0000 1.7603 1.0001 4.6129
C 22 2.0245 4.6208 1.7320 3.6020 3.4641 2.6864
C 23 2.7087 4.5839 1.7604 3.9797 4.6020 1.0000
C 24 1.0000 6.3261 1.7702 5.3320 5.2419 2.7152
C 25 6.3149 1.0000 5.3170 1.7702 2.7152 5.2123
C 26 6.5860 3.0694 6.0000 2.6902 1.7321 6.5860
C 27 3.0693 6.5530 2.6902 5.9795 6.5784 1.7321
C 28 4.6031 2.0245 3.5825 1.7320 2.6863 3.4348
C 29 5.0243 3.5322 4.5826 2.6799 1.7321 5.3256
C 30 6.0243 3.6767 5.5678 3.0415 2.0000 6.2777
C 31 3.5321 4.9835 2.6799 4.5539 5.3066 1.7320
C 32 3.6766 5.9834 3.0416 5.5405 6.2618 2.0000
C 33 3.0244 4.0488 2.6457 3.0072 2.6458 3.5021
C 34 1.7365 5.6079 2.0000 4.5812 4.3589 3.0416
C 35 3.6211 4.6402 3.4641 3.6230 3.0000 4.3986
C 36 5.5880 1.7366 4.5594 2.0000 3.0416 4.3239
C 37 4.0186 3.0245 2.9771 2.6458 3.5022 2.6075
C 38 3.4683 5.6239 3.6055 4.5978 4.0000 4.6241
C 39 2.6421 6.0487 2.9999 5.0070 4.5826 4.0415
C 40 6.0186 2.6422 4.9771 3.0001 4.0416 4.5383
C 41 4.5984 3.6211 3.5842 3.4641 4.3986 2.9494
C 42 5.5842 3.4683 4.5608 3.6056 4.6242 3.9494
C 43 7.5701 5.0693 7.2111 4.6263 3.6056 7.9713
C 44 5.2642 5.2458 4.3908 5.1556 6.0891 3.4641
C 45 5.0693 7.5226 4.6263 7.1802 7.9524 3.6055
C 46 7.2261 4.5728 6.2240 5.0000 6.0415 5.5133
H 47 0.9086 5.2587 0.6200 4.3183 4.4198 1.6616
H 48 5.2561 0.9087 4.3111 0.6200 1.6616 4.4009
H 49 7.2607 1.1173 6.3291 2.0980 2.5785 6.3969
H 50 7.6283 1.6387 6.7477 2.4123 2.5711 6.9167
H 51 1.1174 7.2603 2.0980 6.3353 6.4188 2.5786
H 52 1.6388 7.6212 2.4123 6.7487 6.9336 2.5712
H 53 7.6718 2.0981 6.8605 2.5785 2.3901 7.1487
H 54 7.3817 2.4124 6.6442 2.5711 2.0634 7.0434
H 55 2.0981 7.6570 2.5785 6.8555 7.1592 2.3902
H 56 2.4124 7.3600 2.5711 6.6335 7.0475 2.0633
H 57 2.0709 4.1340 1.0813 3.2809 3.6166 1.4459
H 58 2.3823 3.7964 1.5967 2.8414 2.9898 2.2163
H 59 4.1413 2.0709 3.2841 1.0812 1.4458 3.6123
H 60 3.7906 2.3824 2.8337 1.5968 2.2164 2.9768
H 61 4.0066 2.8838 3.3800 1.8548 1.4158 4.0066
H 62 2.8837 3.9796 1.8548 3.3597 3.9940 1.4157
H 63 1.1766 5.7293 1.5498 4.7271 4.6219 2.5798
H 64 1.6200 6.5138 2.3255 5.4935 5.2853 3.3073
H 65 1.1766 6.9268 2.1526 5.9401 5.8618 2.9762
H 66 5.7162 1.1765 4.7107 1.5498 2.5797 4.5923
H 67 6.4961 1.6200 5.4731 2.3255 3.3073 5.2499
H 68 6.9172 1.1765 5.9260 2.1526 2.9761 5.8323
H 69 7.2007 3.4192 6.6200 3.1850 2.2901 7.2007
H 70 3.4192 7.1670 3.1851 6.5996 7.1938 2.2901
H 71 3.3827 3.4288 2.8292 2.3872 2.0699 3.5535
H 72 1.2287 6.0122 1.7732 5.0049 4.8708 2.7831
H 73 5.9980 1.2288 4.9875 1.7733 2.7831 4.8394
H 74 3.3986 3.3828 2.3572 2.8292 3.5536 2.0363
H 75 2.8167 6.6687 3.3533 5.6271 5.1928 4.3841
H 76 6.6385 2.8166 5.5971 3.3532 4.3840 5.1476
H 77 4.4323 4.2269 3.4654 4.0131 4.9094 2.6879
H 78 7.5272 4.5419 7.0878 4.1782 3.1879 7.7886
H 79 8.1866 5.4044 7.8144 5.0547 4.0601 8.5590
H 80 7.6630 5.6157 7.3846 5.1105 4.0751 8.1969
H 81 4.9854 5.6777 4.1875 5.4947 6.3816 3.1995
H 82 5.8105 5.7231 4.9674 5.6994 6.6537 4.0131
H 83 5.5979 4.8547 4.6680 4.8719 5.8480 3.8121
H 84 4.5419 7.4843 4.1783 7.0604 7.7739 3.1880
H 85 5.4045 8.1396 5.0548 7.7843 8.5414 4.0602
H 86 5.6157 7.6115 5.1106 7.3506 8.1742 4.0751
H 87 4.4662 6.9030 4.8212 5.9005 5.1928 5.8610
H 88 7.3982 5.1643 6.4246 5.5456 6.5860 5.6409
H 89 7.8297 4.8067 6.8216 5.3371 6.3739 6.1268
H 90 7.1042 3.9902 6.0804 4.4738 5.5131 5.4537
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 7.9279 0.0000
C 15 1.0417 8.0486 0.0000
C 16 1.8001 7.2803 1.0416 0.0000
C 17 8.0366 1.0417 8.2877 7.6158 0.0000
C 18 5.2484 2.7151 5.3335 4.5826 3.0692 0.0000
C 19 7.2602 1.8002 7.6064 7.0243 1.0416 2.6838
C 20 2.7152 5.2424 3.0693 2.6838 5.3216 2.6305
C 21 3.0694 5.6362 2.6903 1.7321 6.0691 3.0000
C 22 5.3519 3.0659 5.2402 4.3589 3.6784 1.0000
C 23 5.6087 3.0693 6.0490 5.5863 2.6902 2.0316
C 24 7.1063 1.7702 7.0180 6.1269 2.7152 2.0482
C 25 1.7701 7.0874 2.7152 3.0693 6.9882 4.6172
C 26 2.7088 7.6177 1.7603 1.0001 8.0691 5.0000
C 27 7.5864 2.7088 8.0488 7.5699 1.7603 3.5022
C 28 3.0658 5.3289 3.6784 3.5079 5.2108 2.9872
C 29 3.6767 6.0658 3.0416 2.0000 6.6291 3.6055
C 30 3.5322 7.0658 2.6799 1.7321 7.6212 4.5826
C 31 6.0251 3.6766 6.5968 6.2585 3.0415 3.0315
C 32 7.0250 3.5321 7.5905 7.2262 2.6798 3.6414
C 33 4.6477 4.0659 4.4034 3.4641 4.6550 1.7320
C 34 6.3072 2.7010 6.1272 5.1962 3.5359 1.7320
C 35 5.0693 4.6432 4.6264 3.6056 5.3646 2.6457
C 36 2.7011 6.2796 3.5360 3.6552 6.0903 3.9872
C 37 4.0659 4.6124 4.6551 4.3994 4.3639 2.6367
C 38 6.0693 4.4108 5.6113 4.5826 5.2680 2.9999
C 39 6.6240 3.5104 6.2893 5.2915 4.4287 2.6457
C 40 3.5105 6.5839 4.4288 4.6329 6.2389 4.5718
C 41 4.6431 5.0188 5.3646 5.2399 4.5689 3.4576
C 42 4.4108 6.0187 5.2681 5.3396 5.5511 4.3509
C 43 4.6402 8.6073 3.6230 3.0000 9.2375 6.2450
C 44 6.2404 5.3622 7.0197 6.9315 4.6203 4.6095
C 45 8.5582 4.6402 9.2000 8.9010 3.6229 5.3283
C 46 5.3271 7.5614 6.3115 6.6083 6.9704 6.0751
H 47 6.1177 1.9073 6.1695 5.3774 2.4435 0.8754
H 48 1.9073 6.1099 2.4435 2.3367 6.1533 3.5051
H 49 0.6199 8.1287 1.6387 2.4123 8.1603 5.4980
H 50 0.6200 8.5437 1.1173 2.0980 8.6566 5.8585
H 51 8.1353 0.6200 8.1792 7.3576 1.6387 2.8871
H 52 8.5429 0.6200 8.6686 7.8980 1.1174 3.3352
H 53 1.1174 8.6331 0.6200 1.6387 8.8431 5.9194
H 54 1.6388 8.3763 0.6200 1.1173 8.6764 5.6689
H 55 8.6234 1.1173 8.8462 8.1461 0.6201 3.5713
H 56 8.3585 1.6387 8.6709 8.0458 0.6200 3.5607
H 57 5.0643 2.8790 5.2692 4.6147 3.0190 0.6200
H 58 4.6402 3.3351 4.7135 3.9716 3.6565 0.6200
H 59 2.8789 5.0690 3.0190 2.4352 5.2687 2.3717
H 60 3.3351 4.6321 3.6567 3.1846 4.7020 2.0637
H 61 3.4192 5.0249 3.1851 2.2901 5.4492 2.3800
H 62 4.9992 3.4192 5.4290 4.9740 3.1850 1.7969
H 63 6.4948 2.1527 6.3980 5.5087 2.9762 1.5443
H 64 7.2300 2.3255 7.0522 6.1143 3.3073 2.4204
H 65 7.7191 1.5498 7.6379 6.7455 2.5798 2.6027
H 66 2.1526 6.4746 2.9762 3.1264 6.3683 4.0387
H 67 2.3255 7.2035 3.3073 3.6892 7.0145 4.8608
H 68 1.5497 7.7013 2.5798 3.1359 7.6082 5.2052
H 69 2.8838 8.2338 1.8548 1.4158 8.6891 5.6200
H 70 8.2018 2.8838 8.6689 8.1865 1.8548 4.0513
H 71 4.0397 4.4114 3.8422 2.9435 4.8919 1.8397
H 72 6.7654 2.1210 6.6460 5.7415 3.0136 1.8396
H 73 2.1210 6.7435 3.0136 3.2581 6.6139 4.3295
H 74 4.4113 4.0070 4.8919 4.5082 3.8086 2.0622
H 75 7.2394 3.5558 6.8871 5.8809 4.5388 3.1408
H 76 3.5557 7.1982 4.5388 4.8725 6.8345 5.1816
H 77 5.2540 4.7325 5.9540 5.7837 4.1800 3.5154
H 78 4.0573 8.5687 3.0299 2.4825 9.1400 6.1022
H 79 4.8734 9.2245 3.8350 3.3533 9.8469 6.8428
H 80 5.2316 8.6900 4.2238 3.5505 9.3752 6.4445
H 81 6.6923 4.9777 7.4247 7.2646 4.1691 4.5370
H 82 6.6941 5.8445 7.5125 7.4731 5.0458 5.2203
H 83 5.8196 5.7877 6.6480 6.6397 5.1070 4.7621
H 84 8.5254 4.0574 9.1084 8.7427 3.0299 4.9457
H 85 9.1759 4.8734 9.8104 9.4965 3.8350 5.8120
H 86 8.6356 5.2316 9.3320 9.0990 4.2238 5.7526
H 87 7.2432 5.2728 6.6615 5.6200 6.2329 4.3433
H 88 5.9383 7.6524 6.9156 7.1851 6.9909 6.3659
H 89 5.4716 8.1782 6.4856 6.8694 7.5903 6.6405
H 90 4.7183 7.5208 5.7108 6.0401 7.0051 5.8360
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 4.5669 0.0000
C 21 5.5989 2.0316 0.0000
C 22 3.5080 2.9971 2.6457 0.0000
C 23 1.7320 2.9797 4.3833 3.0316 0.0000
C 24 3.0694 4.6213 4.4024 1.7778 3.5302 0.0000
C 25 6.0916 2.0484 3.5303 5.0455 4.3651 6.6442
C 26 7.5792 3.5022 2.0000 4.5826 6.2666 6.2852
C 27 0.9999 4.9796 6.2730 4.4009 1.9999 4.0693
C 28 4.3264 1.0000 3.0315 3.6036 2.6114 5.0352
C 29 6.2810 3.0315 1.0000 3.0000 5.2227 4.6202
C 30 7.2457 3.6413 1.7320 4.0000 6.1078 5.6043
C 31 2.0000 3.5803 5.2168 4.0315 0.9999 4.4273
C 32 1.7320 4.5584 6.1061 4.6198 1.7321 4.6529
C 33 4.3994 2.6555 1.7320 1.0000 3.6358 2.6875
C 34 3.6552 3.9970 3.4641 1.0000 3.6366 1.0316
C 35 5.2400 3.4806 2.0000 1.7320 4.6133 3.0311
C 36 5.1551 1.7321 3.6367 4.5804 3.4232 6.0352
C 37 3.4233 1.7321 3.6359 3.4634 1.6913 4.6130
C 38 5.3397 4.3712 2.9999 2.0000 5.0315 2.6629
C 39 4.6329 4.5868 3.6055 1.7320 4.6139 1.7405
C 40 5.2379 2.6458 4.6140 5.2900 3.5579 6.5894
C 41 3.5468 2.6457 4.6132 4.3586 1.9496 5.3175
C 42 4.5208 3.0000 5.0316 5.1954 2.9496 6.2727
C 43 8.9247 5.3283 3.4641 5.5678 7.8356 7.0310
C 44 3.6055 4.3291 6.2572 5.5937 2.6458 6.1506
C 45 2.9999 6.2191 7.8329 6.2844 3.4640 6.0693
C 46 5.9293 4.5826 6.5889 6.9274 4.5321 7.9633
H 47 2.3368 3.5045 3.7299 1.2355 2.3204 1.2784
H 48 5.3558 0.8755 2.3204 3.8221 3.7031 5.4832
H 49 7.3310 2.8872 3.5693 5.6999 5.6369 7.4247
H 50 7.8773 3.3352 3.5630 5.9327 6.2195 7.6954
H 51 2.4124 5.4951 5.6689 3.0338 3.5692 1.4610
H 52 2.0981 5.8519 6.2478 3.6588 3.5630 2.2272
H 53 8.1333 3.5714 3.3101 5.8528 6.5398 7.6306
H 54 8.0410 3.5609 2.8477 5.4754 6.5314 7.2442
H 55 1.6387 5.9086 6.5628 4.0837 3.3101 2.8872
H 56 1.1173 5.6545 6.5486 4.2385 2.8476 3.3352
H 57 2.4353 2.3647 3.1670 1.5967 1.4642 2.5533
H 58 3.1846 2.0670 2.4267 1.0813 2.2242 2.5557
H 59 4.6100 0.6199 1.4642 2.5530 3.1562 4.2593
H 60 3.9580 0.6200 2.2242 2.5540 2.4107 4.0897
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H 60 5.2887 5.0400 1.7531 1.5429 0.7971 0.0000
H 61 5.9439 5.9301 2.5614 1.8099 1.1780 1.8247
H 62 3.8024 3.4057 1.1779 1.8246 2.5495 1.7936
H 63 3.2527 3.5861 2.1098 1.9908 3.6593 3.5334
H 64 3.4320 3.9263 2.9844 2.8403 4.4454 4.3807
H 65 2.6191 3.1868 3.0587 3.1414 4.8643 4.6620
H 66 6.9819 6.5913 3.6456 3.5337 2.1098 1.9909
H 67 7.6335 7.1837 4.4294 4.3799 2.9843 2.8402
H 68 8.2218 7.8268 4.8520 4.6644 3.0586 3.1415
H 69 9.1799 9.1645 5.7601 5.0419 3.7186 4.5025
H 70 2.1562 1.3603 3.7187 4.5025 5.7513 5.0262
H 71 5.3628 5.3984 2.1354 1.3414 1.4929 1.9066
H 72 3.2360 3.6310 2.3980 2.2860 3.9414 3.8288
H 73 7.2296 6.8213 3.9271 3.8289 2.3980 2.2860
H 74 4.4253 4.0273 1.4691 1.8941 2.1355 1.3413
H 75 4.6568 5.1582 3.7574 3.3700 4.6735 4.8154
H 76 7.4509 6.8982 4.6526 4.8100 3.7573 3.3699
H 77 4.7784 4.1564 2.8955 3.4734 3.5956 2.8161
H 78 9.5819 9.6587 6.3459 5.5769 4.5203 5.3173
H 79 10.2643 10.3826 7.1238 6.3427 5.3716 6.1677
H 80 9.7573 9.9329 6.7882 5.9936 5.2491 6.0302
H 81 4.6807 3.9278 3.9465 4.6482 5.0381 4.2464
H 82 5.5563 4.7994 4.6110 5.2572 5.3982 4.6324
H 83 5.6680 4.9634 4.1424 4.7098 4.6470 3.9078
H 84 3.3017 2.5167 4.5204 5.3173 6.3331 5.5598
H 85 4.0401 3.2828 5.3716 6.1677 7.1097 6.3253
H 86 4.5318 3.7404 5.2492 6.0302 6.7717 5.9758
H 87 6.3807 6.8528 4.9496 4.3562 5.1550 5.5391
H 88 7.5515 6.8407 5.7541 6.1932 5.6718 5.0654
H 89 8.1711 7.4919 6.0476 6.3908 5.6292 5.1153
H 90 7.6025 6.9641 5.2554 5.5577 4.7529 4.2492
H 61 H 62 H 63 H 64 H 65 H 66
------------------------------------------------------------------
H 61 0.0000
H 62 3.2818 0.0000
H 63 3.2233 3.2186 0.0000
H 64 3.8696 4.0757 0.8769 0.0000
H 65 4.4624 4.0053 1.2400 0.8768 0.0000
H 66 3.2187 3.1907 5.5243 6.3695 6.6414 0.0000
H 67 4.0758 3.8342 6.3668 7.2199 7.4596 0.8768
H 68 4.0054 4.4295 6.6469 7.4692 7.8004 1.2399
H 69 3.2400 6.2646 6.2845 6.7522 7.4838 4.5241
H 70 6.2750 3.2400 4.5241 5.0270 4.3827 6.2398
H 71 0.6581 3.0322 2.5662 3.2168 3.8048 3.6026
H 72 3.4641 3.4924 0.2972 0.5867 1.0105 5.8196
H 73 3.4925 3.4305 5.8192 6.6656 6.9321 0.2972
H 74 3.0322 0.6248 3.5789 4.4530 4.4767 2.5663
H 75 3.8242 4.9229 1.8047 1.2326 2.0544 6.7398
H 76 4.9229 3.7862 6.7257 7.6008 7.7038 1.8046
H 77 4.6079 1.7200 4.9175 5.7595 5.5979 3.1232
H 78 3.7869 7.0068 6.5011 6.8308 7.6313 5.6055
H 79 4.5801 7.8324 7.1166 7.3677 8.1974 6.4788
H 80 4.3170 7.5986 6.5521 6.7252 7.5752 6.6105
H 81 5.9905 2.8251 5.7330 6.5006 6.1527 4.5436
H 82 6.4363 3.4458 6.4991 7.2916 6.9836 4.5521
H 83 5.7301 2.9659 6.1483 6.9803 6.7724 3.6813
H 84 7.0122 3.7870 5.6056 6.1597 5.5441 6.4489
H 85 7.8362 4.5802 6.4788 7.0191 6.3824 7.0613
H 86 7.5983 4.3171 6.6105 7.2333 6.6754 6.4939
H 87 4.0601 6.1200 3.3460 2.9487 3.7862 7.2580
H 88 6.8399 4.6195 7.8373 8.6946 8.5632 4.0597
H 89 6.8071 4.9745 8.1558 9.0269 8.9740 3.7959
H 90 5.9307 4.2257 7.3649 8.2397 8.2302 2.9411
H 67 H 68 H 69 H 70 H 71 H 72
------------------------------------------------------------------
H 67 0.0000
H 68 0.8768 0.0000
H 69 5.0270 4.3827 0.0000
H 70 6.6963 7.4344 9.4257 0.0000
H 71 4.4771 4.5049 3.8242 5.8422 0.0000
H 72 6.6633 6.9384 6.4759 4.6361 2.8059 0.0000
H 73 0.5866 1.0105 4.6362 6.4276 3.8906 6.1148
H 74 3.2167 3.8048 5.8422 3.7952 2.9053 3.8664
H 75 7.6140 7.7275 6.2700 6.2358 3.2401 1.6200
H 76 1.2326 2.0544 6.2358 6.1986 5.2105 7.0212
H 77 3.3945 4.2043 7.1779 3.3932 4.5226 5.1824
H 78 6.1596 5.5440 1.1751 10.0619 4.2625 6.6490
H 79 7.0191 6.3823 2.0000 10.8423 5.0104 7.2400
H 80 7.2332 6.6753 2.3825 10.4870 4.6528 6.6490
H 81 4.6885 5.5406 8.6560 2.7823 5.8284 5.9601
H 82 4.5301 5.4050 8.8844 3.6200 6.3510 6.7385
H 83 3.6574 4.5311 8.0542 3.9390 5.7052 6.4079
H 84 6.7650 7.5708 10.0508 1.1752 6.6514 5.7405
H 85 7.2972 8.1314 10.8270 2.0000 7.4961 6.6094
H 86 6.6512 7.5047 10.4637 2.3826 7.3238 6.7748
H 87 8.1255 8.0520 5.6083 7.8669 3.6740 3.2380
H 88 3.6141 4.4258 8.5741 5.7651 6.9678 8.1118
H 89 3.1953 3.9256 8.2217 6.4881 7.0157 8.4403
H 90 2.4036 3.1935 7.4093 6.0665 6.1458 7.6532
H 73 H 74 H 75 H 76 H 77 H 78
------------------------------------------------------------------
H 73 0.0000
H 74 2.8059 0.0000
H 75 7.0357 5.1917 0.0000
H 76 1.6199 3.2399 8.1643 0.0000
H 77 3.2400 1.6200 6.6416 2.8059 0.0000
H 78 5.7405 6.6514 6.1521 7.3533 8.0846 0.0000
H 79 6.6094 7.4961 6.5813 8.2191 8.9478 0.8768
H 80 6.7748 7.3237 5.8625 8.3947 8.8438 1.2400
H 81 4.6257 2.9583 7.5283 3.8524 1.4817 9.5471
H 82 4.5782 3.4458 8.2793 3.5273 1.8318 9.8413
H 83 3.7022 2.8316 7.8846 2.6914 1.2470 9.0344
H 84 6.5922 4.2392 7.3534 6.0703 3.3708 10.7785
H 85 7.1796 4.9896 8.2192 6.4944 3.9405 11.5863
H 86 6.5854 4.6366 8.3948 5.7730 3.3850 11.2869
H 87 7.5396 6.2498 1.7320 8.8821 7.8172 5.1887
H 88 3.9390 4.3170 9.5049 2.3826 2.9659 9.6652
H 89 3.6200 4.5801 9.7508 2.0000 3.4457 9.3479
H 90 2.7823 3.7870 8.9251 1.1752 2.8251 8.5222
H 79 H 80 H 81 H 82 H 83 H 84
------------------------------------------------------------------
H 79 0.0000
H 80 0.8768 0.0000
H 81 10.4058 10.2719 0.0000
H 82 10.7116 10.6447 0.8769 0.0000
H 83 9.9079 9.8738 1.2400 0.8769 0.0000
H 84 11.5901 11.2996 2.2883 2.9813 3.5282 0.0000
H 85 12.4070 12.1369 2.6422 3.1407 3.8414 0.8768
H 86 12.1272 11.9153 1.9641 2.3258 3.0874 1.2400
H 87 5.4271 4.6147 8.8759 9.5606 9.0600 8.9504
H 88 10.5381 10.6535 2.9866 2.2131 1.8842 5.1943
H 89 10.2110 10.3947 3.7399 3.0275 2.5504 5.9942
H 90 9.3898 9.5499 3.4299 2.8734 2.1899 5.7182
H 85 H 86 H 87 H 88 H 89 H 90
------------------------------------------------------------------
H 85 0.0000
H 86 0.8768 0.0000
H 87 9.8244 9.9305 0.0000
H 88 5.3069 4.4534 10.5234 0.0000
H 89 6.1523 5.3077 10.6468 0.8768 0.0000
H 90 5.9973 5.1986 9.7858 1.2400 0.8768 0.0000
ATOMIC CHARGES
O 1 -0.4486760539
O 2 -0.4914226866
O 3 -0.4914425638
O 4 -0.4914432428
O 5 -0.5032730235
O 6 -0.4951109272
N 7 -0.2978120705
N 8 -0.2978120757
C 9 0.0396684288
C 10 0.0396671864
C 11 -0.0230528538
C 12 -0.0230722868
C 13 0.0031779886
C 14 0.0031779886
C 15 -0.0144287922
C 16 -0.0377906471
C 17 -0.0144287942
C 18 -0.0077675150
C 19 -0.0377911434
C 20 -0.0078820544
C 21 -0.0107258620
C 22 -0.0418614183
C 23 -0.0113578437
C 24 -0.0121604458
C 25 -0.0121604458
C 26 -0.0127544877
C 27 -0.0127750288
C 28 -0.0453387519
C 29 0.1703060470
C 30 0.1623877111
C 31 0.1618078032
C 32 0.1617593085
C 33 -0.0124381088
C 34 -0.0548325114
C 35 0.1700202118
C 36 -0.0550592871
C 37 -0.0550592871
C 38 0.1590866626
C 39 -0.0162435081
C 40 -0.0196970213
C 41 -0.0196970213
C 42 0.1201124514
C 43 0.0789626864
C 44 0.0789623134
C 45 0.0789623093
C 46 0.0787861613
H 47 0.0515309454
H 48 0.0515309404
H 49 0.0429758447
H 50 0.0429758447
H 51 0.0429758447
H 52 0.0429758447
H 53 0.0325665353
H 54 0.0325665353
H 55 0.0325665353
H 56 0.0325665353
H 57 0.0331625047
H 58 0.0331625047
H 59 0.0331610686
H 60 0.0331610686
H 61 0.0658741153
H 62 0.0658545014
H 63 0.0390805703
H 64 0.0390805703
H 65 0.0390805703
H 66 0.0390805703
H 67 0.0390805703
H 68 0.0390805703
H 69 0.0658049597
H 70 0.0658047067
H 71 0.0658153847
H 72 0.0621451297
H 73 0.0621423020
H 74 0.0621423020
H 75 0.0655236957
H 76 0.0654085023
H 77 0.0654085023
H 78 0.0659954502
H 79 0.0659954502
H 80 0.0659954502
H 81 0.0659954487
H 82 0.0659954487
H 83 0.0659954487
H 84 0.0659954487
H 85 0.0659954487
H 86 0.0659954487
H 87 0.2922979307
H 88 0.0659931506
H 89 0.0659931506
H 90 0.0659931506
BOND ANGLES
35 1 29 Car O3 Car 120.001
1 29 30 O3 Car Car 120.001
29 1 35 Car O3 Car 120.001
1 35 38 O3 Car Car 120.001
43 2 30 C3 O3 Car 120.001
30 2 43 Car O3 C3 120.001
2 43 78 O3 C3 HC 90.000
2 43 79 O3 C3 HC 179.974
2 43 80 O3 C3 HC 90.000
44 3 31 C3 O3 Car 119.999
3 31 32 O3 Car Car 119.998
31 3 44 Car O3 C3 119.999
3 44 81 O3 C3 HC 89.999
3 44 82 O3 C3 HC 179.974
3 44 83 O3 C3 HC 89.993
45 4 32 C3 O3 Car 120.001
32 4 45 Car O3 C3 120.001
4 45 84 O3 C3 HC 90.001
4 45 85 O3 C3 HC 179.974
4 45 86 O3 C3 HC 90.009
87 5 38 HO O3 Car 120.000
5 38 39 O3 Car Car 119.998
38 5 87 Car O3 HO 120.000
46 6 42 C3 O3 Car 119.996
42 6 46 Car O3 C3 119.996
6 46 88 O3 C3 HC 89.998
6 46 89 O3 C3 HC 179.974
6 46 90 O3 C3 HC 90.010
14 7 9 C3 N3 C3 119.558
7 9 12 N3 C3 Car 119.566
7 9 18 N3 C3 C3 120.218
7 9 47 N3 C3 HC 60.112
24 7 9 C3 N3 C3 120.225
7 9 12 N3 C3 Car 119.566
7 9 18 N3 C3 C3 120.218
7 9 47 N3 C3 HC 60.112
9 7 14 C3 N3 C3 119.558
7 14 17 N3 C3 C3 119.553
7 14 51 N3 C3 HC 80.151
7 14 52 N3 C3 HC 160.297
24 7 14 C3 N3 C3 120.217
7 14 17 N3 C3 C3 119.553
7 14 51 N3 C3 HC 80.151
7 14 52 N3 C3 HC 160.297
9 7 24 C3 N3 C3 120.225
7 24 63 N3 C3 HC 89.994
7 24 64 N3 C3 HC 179.974
7 24 65 N3 C3 HC 89.998
14 7 24 C3 N3 C3 120.217
7 24 63 N3 C3 HC 89.994
7 24 64 N3 C3 HC 179.974
7 24 65 N3 C3 HC 89.998
13 8 10 C3 N3 C3 119.555
8 10 11 N3 C3 Car 119.563
8 10 20 N3 C3 C3 120.220
8 10 48 N3 C3 HC 60.112
25 8 10 C3 N3 C3 120.226
8 10 11 N3 C3 Car 119.563
8 10 20 N3 C3 C3 120.220
8 10 48 N3 C3 HC 60.112
10 8 13 C3 N3 C3 119.555
8 13 15 N3 C3 C3 119.560
8 13 49 N3 C3 HC 80.155
8 13 50 N3 C3 HC 160.300
25 8 13 C3 N3 C3 120.219
8 13 15 N3 C3 C3 119.560
8 13 49 N3 C3 HC 80.155
8 13 50 N3 C3 HC 160.300
10 8 25 C3 N3 C3 120.226
8 25 66 N3 C3 HC 89.994
8 25 67 N3 C3 HC 179.974
8 25 68 N3 C3 HC 89.998
13 8 25 C3 N3 C3 120.219
8 25 66 N3 C3 HC 89.994
8 25 67 N3 C3 HC 179.974
8 25 68 N3 C3 HC 89.998
18 9 12 C3 C3 Car 120.216
9 12 19 C3 Car Car 120.880
9 12 23 C3 Car Car 119.126
47 9 12 HC C3 Car 179.678
9 12 19 C3 Car Car 120.880
9 12 23 C3 Car Car 119.126
12 9 18 Car C3 C3 120.216
9 18 22 C3 C3 Car 120.001
9 18 57 C3 C3 HC 80.006
9 18 58 C3 C3 HC 159.996
47 9 18 HC C3 C3 60.106
9 18 22 C3 C3 Car 120.001
9 18 57 C3 C3 HC 80.006
9 18 58 C3 C3 HC 159.996
12 9 47 Car C3 HC 179.678
18 9 47 C3 C3 HC 60.106
20 10 11 C3 C3 Car 120.217
10 11 16 C3 Car Car 120.882
10 11 21 C3 Car Car 119.120
48 10 11 HC C3 Car 179.675
10 11 16 C3 Car Car 120.882
10 11 21 C3 Car Car 119.120
11 10 20 Car C3 C3 120.217
10 20 28 C3 C3 Car 119.994
10 20 59 C3 C3 HC 79.993
10 20 60 C3 C3 HC 160.008
48 10 20 HC C3 C3 60.108
10 20 28 C3 C3 Car 119.994
10 20 59 C3 C3 HC 79.993
10 20 60 C3 C3 HC 160.008
11 10 48 Car C3 HC 179.675
20 10 48 C3 C3 HC 60.108
21 11 16 Car Car Car 119.998
11 16 26 Car Car Car 119.998
16 11 21 Car Car Car 119.998
11 21 29 Car Car Car 120.001
11 21 61 Car Car HC 119.998
23 12 19 Car Car Car 119.994
12 19 27 Car Car Car 120.001
19 12 23 Car Car Car 119.994
12 23 31 Car Car Car 120.006
12 23 62 Car Car HC 119.993
49 13 15 HC C3 C3 160.285
13 15 16 C3 C3 Car 119.554
13 15 53 C3 C3 HC 80.150
13 15 54 C3 C3 HC 160.296
50 13 15 HC C3 C3 80.140
13 15 16 C3 C3 Car 119.554
13 15 53 C3 C3 HC 80.150
13 15 54 C3 C3 HC 160.296
15 13 49 C3 C3 HC 160.285
50 13 49 HC C3 HC 80.145
15 13 50 C3 C3 HC 80.140
49 13 50 HC C3 HC 80.145
51 14 17 HC C3 C3 160.296
14 17 19 C3 C3 Car 119.564
14 17 55 C3 C3 HC 80.145
14 17 56 C3 C3 HC 160.290
52 14 17 HC C3 C3 80.150
14 17 19 C3 C3 Car 119.564
14 17 55 C3 C3 HC 80.145
14 17 56 C3 C3 HC 160.290
17 14 51 C3 C3 HC 160.296
52 14 51 HC C3 HC 80.146
17 14 52 C3 C3 HC 80.150
51 14 52 HC C3 HC 80.146
53 15 16 HC C3 Car 160.297
15 16 26 C3 Car Car 119.116
54 15 16 HC C3 Car 80.151
15 16 26 C3 Car Car 119.116
16 15 53 Car C3 HC 160.297
54 15 53 HC C3 HC 80.146
16 15 54 Car C3 HC 80.151
53 15 54 HC C3 HC 80.146
55 17 19 HC C3 Car 160.291
17 19 27 C3 Car Car 119.121
56 17 19 HC C3 Car 80.146
17 19 27 C3 Car Car 119.121
19 17 55 Car C3 HC 160.291
56 17 55 HC C3 HC 80.145
19 17 56 Car C3 HC 80.146
55 17 56 HC C3 HC 80.145
57 18 22 HC C3 Car 159.993
18 22 33 C3 Car Car 120.001
18 22 34 C3 Car Car 119.999
58 18 22 HC C3 Car 80.004
18 22 33 C3 Car Car 120.001
18 22 34 C3 Car Car 119.999
22 18 57 Car C3 HC 159.993
58 18 57 HC C3 HC 79.990
22 18 58 Car C3 HC 80.004
57 18 58 HC C3 HC 79.990
59 20 28 HC C3 Car 160.014
20 28 36 C3 Car Car 120.008
20 28 37 C3 Car Car 119.999
60 20 28 HC C3 Car 79.998
20 28 36 C3 Car Car 120.008
20 28 37 C3 Car Car 119.999
28 20 59 Car C3 HC 160.014
60 20 59 HC C3 HC 80.015
28 20 60 Car C3 HC 79.998
59 20 60 HC C3 HC 80.015
61 21 29 HC Car Car 120.001
21 29 30 Car Car Car 120.001
29 21 61 Car Car HC 120.001
34 22 33 Car Car Car 120.001
22 33 35 Car Car Car 120.001
22 33 71 Car Car HC 119.997
33 22 34 Car Car Car 120.001
22 34 39 Car Car Car 119.999
22 34 72 Car Car HC 120.001
62 23 31 HC Car Car 120.002
23 31 32 Car Car Car 120.001
31 23 62 Car Car HC 120.002
64 24 63 HC C3 HC 90.008
65 24 63 HC C3 HC 179.974
63 24 64 HC C3 HC 90.008
65 24 64 HC C3 HC 90.000
63 24 65 HC C3 HC 179.974
64 24 65 HC C3 HC 90.000
67 25 66 HC C3 HC 90.000
68 25 66 HC C3 HC 179.974
66 25 67 HC C3 HC 90.000
68 25 67 HC C3 HC 90.008
66 25 68 HC C3 HC 179.974
67 25 68 HC C3 HC 90.008
69 26 30 HC Car Car 120.001
30 26 69 Car Car HC 120.001
70 27 32 HC Car Car 119.993
32 27 70 Car Car HC 119.993
37 28 36 Car Car Car 119.992
28 36 40 Car Car Car 120.004
28 36 73 Car Car HC 119.999
36 28 37 Car Car Car 119.992
28 37 41 Car Car Car 120.002
28 37 74 Car Car HC 119.990
71 33 35 HC Car Car 120.002
33 35 38 Car Car Car 119.999
35 33 71 Car Car HC 120.002
72 34 39 HC Car Car 120.001
34 39 75 Car Car HC 120.002
39 34 72 Car Car HC 120.001
73 36 40 HC Car Car 119.998
36 40 42 Car Car Car 119.998
36 40 76 Car Car HC 119.993
40 36 73 Car Car HC 119.998
74 37 41 HC Car Car 120.008
37 41 42 Car Car Car 120.006
37 41 77 Car Car HC 120.005
41 37 74 Car Car HC 120.008
76 40 42 HC Car Car 120.008
42 40 76 Car Car HC 120.008
77 41 42 HC Car Car 119.990
42 41 77 Car Car HC 119.990
79 43 78 HC C3 HC 90.000
80 43 78 HC C3 HC 179.974
78 43 79 HC C3 HC 90.000
80 43 79 HC C3 HC 90.000
78 43 80 HC C3 HC 179.974
79 43 80 HC C3 HC 90.000
82 44 81 HC C3 HC 90.000
83 44 81 HC C3 HC 179.974
81 44 82 HC C3 HC 90.000
83 44 82 HC C3 HC 90.008
81 44 83 HC C3 HC 179.974
82 44 83 HC C3 HC 90.008
85 45 84 HC C3 HC 90.000
86 45 84 HC C3 HC 179.974
84 45 85 HC C3 HC 90.000
86 45 85 HC C3 HC 89.991
84 45 86 HC C3 HC 179.974
85 45 86 HC C3 HC 89.991
89 46 88 HC C3 HC 89.992
90 46 88 HC C3 HC 179.974
88 46 89 HC C3 HC 89.992
90 46 89 HC C3 HC 90.000
88 46 90 HC C3 HC 179.974
89 46 90 HC C3 HC 90.000
TORSION ANGLES
35 1 29 21 0.026
35 1 29 30 179.974
29 1 35 33 0.026
29 1 35 38 179.974
43 2 30 26 0.026
43 2 30 29 179.974
30 2 43 78 0.026
30 2 43 79 180.000
30 2 43 80 179.974
44 3 31 23 179.974
44 3 31 32 0.026
31 3 44 81 0.026
31 3 44 82 0.026
31 3 44 83 179.974
45 4 32 27 0.026
45 4 32 31 179.974
32 4 45 84 0.026
32 4 45 85 179.974
32 4 45 86 179.974
87 5 38 35 179.974
87 5 38 39 0.026
46 6 42 40 0.026
46 6 42 41 179.974
42 6 46 88 179.974
42 6 46 89 179.974
42 6 46 90 0.026
14 7 9 12 0.026
14 7 9 18 179.974
14 7 9 47 179.974
24 7 9 12 179.974
24 7 9 18 0.026
24 7 9 47 0.026
9 7 14 17 0.026
9 7 14 51 179.974
9 7 14 52 179.974
24 7 14 17 179.974
24 7 14 51 0.026
24 7 14 52 0.026
9 7 24 63 0.026
9 7 24 64 179.974
9 7 24 65 179.974
14 7 24 63 179.974
14 7 24 64 0.026
14 7 24 65 0.026
13 8 10 11 0.026
13 8 10 20 179.974
13 8 10 48 179.974
25 8 10 11 179.974
25 8 10 20 0.026
25 8 10 48 0.026
10 8 13 15 0.026
10 8 13 49 179.974
10 8 13 50 179.974
25 8 13 15 179.974
25 8 13 49 0.026
25 8 13 50 0.026
10 8 25 66 0.026
10 8 25 67 0.026
10 8 25 68 179.974
13 8 25 66 179.974
13 8 25 67 179.974
13 8 25 68 0.026
7 9 12 19 0.026
7 9 12 23 179.974
18 9 12 19 179.974
18 9 12 23 0.026
47 9 12 19 0.026
47 9 12 23 179.974
7 9 18 22 0.026
7 9 18 57 179.974
7 9 18 58 179.974
12 9 18 22 179.974
12 9 18 57 0.026
12 9 18 58 0.026
47 9 18 22 0.026
47 9 18 57 179.974
47 9 18 58 179.974
8 10 11 16 0.026
8 10 11 21 179.974
20 10 11 16 179.974
20 10 11 21 0.026
48 10 11 16 0.026
48 10 11 21 179.974
8 10 20 28 0.026
8 10 20 59 179.974
8 10 20 60 179.974
11 10 20 28 179.974
11 10 20 59 0.026
11 10 20 60 0.026
48 10 20 28 0.026
48 10 20 59 179.974
48 10 20 60 179.974
10 11 16 15 0.026
10 11 16 26 179.974
21 11 16 15 179.974
21 11 16 26 0.026
10 11 21 29 179.974
10 11 21 61 0.026
16 11 21 29 0.026
16 11 21 61 179.974
9 12 19 17 0.026
9 12 19 27 179.974
23 12 19 17 179.974
23 12 19 27 0.026
9 12 23 31 179.974
9 12 23 62 0.026
19 12 23 31 0.026
19 12 23 62 179.974
8 13 15 16 0.026
8 13 15 53 179.974
8 13 15 54 179.974
49 13 15 16 179.974
49 13 15 53 0.026
49 13 15 54 0.026
50 13 15 16 179.974
50 13 15 53 0.026
50 13 15 54 0.026
7 14 17 19 0.026
7 14 17 55 179.974
7 14 17 56 179.974
51 14 17 19 179.974
51 14 17 55 0.026
51 14 17 56 0.026
52 14 17 19 179.974
52 14 17 55 0.026
52 14 17 56 0.026
13 15 16 11 0.026
13 15 16 26 179.974
53 15 16 11 179.974
53 15 16 26 0.026
54 15 16 11 179.974
54 15 16 26 0.026
11 16 26 30 0.026
11 16 26 69 179.974
15 16 26 30 179.974
15 16 26 69 0.026
14 17 19 12 0.026
14 17 19 27 179.974
55 17 19 12 179.974
55 17 19 27 0.026
56 17 19 12 179.974
56 17 19 27 0.026
9 18 22 33 179.974
9 18 22 34 0.026
57 18 22 33 0.026
57 18 22 34 179.974
58 18 22 33 0.026
58 18 22 34 179.974
12 19 27 32 0.026
12 19 27 70 179.974
17 19 27 32 179.974
17 19 27 70 0.026
10 20 28 36 0.026
10 20 28 37 179.974
59 20 28 36 179.974
59 20 28 37 0.026
60 20 28 36 179.974
60 20 28 37 0.026
11 21 29 1 179.974
11 21 29 30 0.026
61 21 29 1 0.026
61 21 29 30 179.974
18 22 33 35 179.974
18 22 33 71 0.026
34 22 33 35 0.026
34 22 33 71 179.974
18 22 34 39 179.974
18 22 34 72 0.026
33 22 34 39 0.026
33 22 34 72 179.974
12 23 31 3 179.974
12 23 31 32 0.026
62 23 31 3 0.026
62 23 31 32 179.974
16 26 30 2 179.974
16 26 30 29 0.026
69 26 30 2 0.026
69 26 30 29 179.974
19 27 32 4 179.974
19 27 32 31 0.026
70 27 32 4 0.026
70 27 32 31 179.974
20 28 36 40 179.974
20 28 36 73 0.026
37 28 36 40 0.026
37 28 36 73 179.974
20 28 37 41 179.974
20 28 37 74 0.026
36 28 37 41 0.026
36 28 37 74 179.974
1 29 30 2 0.026
1 29 30 26 179.974
21 29 30 2 179.974
21 29 30 26 0.026
3 31 32 4 0.026
3 31 32 27 179.974
23 31 32 4 179.974
23 31 32 27 0.026
22 33 35 1 179.974
22 33 35 38 0.026
71 33 35 1 0.026
71 33 35 38 179.974
22 34 39 38 0.026
22 34 39 75 179.974
72 34 39 38 179.974
72 34 39 75 0.026
1 35 38 5 0.026
1 35 38 39 179.974
33 35 38 5 179.974
33 35 38 39 0.026
28 36 40 42 0.026
28 36 40 76 179.974
73 36 40 42 179.974
73 36 40 76 0.026
28 37 41 42 0.026
28 37 41 77 179.974
74 37 41 42 179.974
74 37 41 77 0.026
5 38 39 34 179.974
5 38 39 75 0.026
35 38 39 34 0.026
35 38 39 75 179.974
36 40 42 6 179.974
36 40 42 41 0.026
76 40 42 6 0.026
76 40 42 41 179.974
37 41 42 6 179.974
37 41 42 40 0.026
77 41 42 6 0.026
77 41 42 40 179.974
CHIRAL ATOMS
N 7 is chiral: counterclockwise
N 8 is chiral: counterclockwise
C 9 is chiral: clockwise
C 10 is chiral: clockwise
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