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ID: API-34698 CAS:57817-89-7 Supplier:APIchem SMILES:O([C@@]12C[C@@]3(C([C@@]4(C(CC3)[C@](CCC4)(C)C(=O)OC3OC(C(O)C(O)C3O)CO)C)CC1)CC2=C)C1OC(C(O)C(O)C1O)COC1OC(C(O)C(O)C1O)CO ChemMol.com FORMULA: C38H60O18
MASS: 804.8722
EXACT MASS: 804.3779651
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 O 5 O 6
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O 1 0.0000
O 2 7.6038 0.0000
O 3 7.4062 1.7321 0.0000
O 4 1.7320 8.5001 7.9643 0.0000
O 5 1.9999 9.4454 9.3683 2.6457 0.0000
O 6 8.9472 1.7321 1.7320 9.6279 10.8657 0.0000
O 7 3.4640 11.0612 10.7612 3.0000 2.0000 12.3577
O 8 4.0000 11.1394 10.5321 2.6458 3.4641 12.2210
O 9 9.0882 2.0000 3.6055 10.1805 10.7880 2.6457
O 10 3.6055 8.9434 8.0344 2.0000 4.5826 9.7639
O 11 10.9645 3.4641 4.5826 11.9492 12.7205 3.0000
O 12 11.5355 4.0000 4.3589 12.2691 13.4193 2.6458
O 13 11.4061 4.3589 4.0000 11.9042 13.3651 2.6458
O 14 5.0000 8.7836 7.5931 3.6055 6.2450 9.3083
O 15 5.1961 10.9142 9.9292 3.4640 5.5677 11.6612
O 16 7.0000 11.7837 10.5694 5.2915 7.5498 12.2728
O 17 7.5498 10.9295 9.5287 6.0000 8.5440 11.1628
O 18 6.2450 7.9846 6.5376 5.1961 7.8102 8.1630
C 19 3.2470 4.8864 4.2953 3.6801 5.2469 5.9478
C 20 3.1777 4.4771 4.2522 4.0589 5.1181 5.7695
C 21 4.1400 3.4671 3.4529 5.1001 6.0205 4.8498
C 22 4.9745 2.8171 2.4636 5.7080 6.9169 3.9784
C 23 2.1548 5.5635 5.2550 2.9851 4.1396 6.8224
C 24 4.2498 4.4667 3.5616 4.4658 6.2458 5.2767
C 25 1.0000 6.7170 6.4338 2.0000 2.9999 8.0029
C 26 2.5484 5.0911 5.1094 3.7913 4.3574 6.5261
C 27 2.7375 5.8763 5.1898 2.7903 4.6891 6.8763
C 28 5.0209 3.4536 2.5403 5.4339 7.0167 4.2430
C 29 5.9679 1.7320 1.7321 6.7813 7.8688 3.0000
C 30 4.4581 3.3844 3.8875 5.6912 6.1578 4.9920
C 31 1.5637 6.0891 6.0399 2.9703 3.3667 7.5019
C 32 1.8020 6.6320 6.0946 1.8812 3.7069 7.7487
C 33 3.4465 4.2408 4.4253 4.6633 5.2110 5.7400
C 34 6.2130 1.5200 2.4635 7.2551 7.9961 3.1941
C 35 5.5388 2.5624 3.4880 6.7671 7.2012 4.2680
C 36 6.4062 2.0000 1.0000 6.9901 8.3696 2.6457
C 37 6.9590 1.0000 1.0000 7.7172 8.8675 2.0000
C 38 2.0608 7.5416 6.8790 1.1906 3.6063 8.5696
C 39 1.0000 8.4489 8.1161 1.0000 1.7320 9.7148
C 40 1.7320 9.3318 9.0734 1.7321 0.9999 10.6481
C 41 2.6458 10.1809 9.8157 2.0000 1.7321 11.4328
C 42 8.5807 1.0000 2.0000 9.4245 10.4369 1.0000
C 43 2.6457 9.4243 8.8005 1.0000 3.0000 10.4891
C 44 3.0000 10.2234 9.6906 1.7320 2.6458 11.3590
C 45 9.2747 1.7321 3.0000 10.2234 11.0686 1.7320
C 46 3.4641 9.6273 8.8323 1.7320 4.0000 10.5517
C 47 10.2387 2.6458 3.6055 11.1394 12.0511 2.0000
C 48 9.9431 2.6458 2.6457 10.5955 11.8650 1.0000
C 49 10.5478 3.0001 3.4641 11.3120 12.4243 1.7321
C 50 10.4062 3.4641 3.0000 10.9152 12.3657 1.7321
C 51 4.5825 9.3195 8.2531 2.9999 5.5677 9.9826
C 52 5.2914 10.3160 9.2267 3.6055 5.9999 10.9534
C 53 6.2450 10.7837 9.5757 4.5826 7.0000 11.2826
C 54 6.0000 9.3285 8.0136 4.5826 7.2111 9.6936
C 55 6.5574 10.3241 9.0131 5.0000 7.5498 10.6907
C 56 6.5575 8.9622 7.5338 5.2915 7.9373 9.1629
H 57 3.4135 4.2284 4.3424 4.5758 5.2170 5.6949
H 58 5.7016 2.5015 1.7084 6.2820 7.6714 3.3474
H 59 1.9613 5.6426 5.5202 3.1388 3.8577 7.0111
H 60 2.6350 4.9947 4.7987 3.5984 4.5711 6.3129
H 61 4.7796 4.5304 3.4063 4.8388 6.7643 5.1383
H 62 4.0423 5.0816 4.1138 4.0405 6.0108 5.8401
H 63 2.5696 5.3031 5.4992 4.0202 4.1892 6.8245
H 64 3.1442 4.5623 4.7273 4.4097 4.8914 6.0588
H 65 3.3511 5.6912 4.8436 3.2542 5.2875 6.5588
H 66 2.8459 6.4044 5.6108 2.5094 4.6948 7.3213
H 67 5.6127 2.9674 1.9252 6.0538 7.6036 3.6384
H 68 5.3421 3.7596 2.5769 5.5718 7.3415 4.3089
H 69 3.8595 3.9874 4.3742 5.1514 5.5384 5.5657
H 70 4.5453 3.6846 4.3860 5.9126 6.1091 5.3589
H 71 1.1461 6.6663 6.6568 2.7732 2.7791 8.1050
H 72 1.9160 6.0168 6.1444 3.4846 3.4654 7.5156
H 73 2.9839 4.6229 4.5932 4.0883 4.8443 6.0258
H 74 3.1018 4.7630 5.0336 4.4839 4.7457 6.3085
H 75 3.9525 3.9200 4.3403 5.2485 5.6224 5.5096
H 76 6.6103 1.5260 2.8482 7.7371 8.3263 3.2577
H 77 6.7675 0.9003 2.0518 7.7425 8.5797 2.5863
H 78 5.4175 3.1056 4.1069 6.7630 6.9665 4.8296
H 79 6.1092 2.3983 3.6079 7.3728 7.7208 4.1303
H 80 6.9496 1.4956 0.5573 7.5876 8.8956 2.0403
H 81 6.7383 2.3716 0.8744 7.1865 8.7233 2.6009
H 82 5.8779 2.5558 1.5679 6.3966 7.8572 3.2567
H 83 2.6807 7.6427 6.8454 1.6070 4.1643 8.5609
H 84 1.8210 8.0449 7.4483 0.5713 3.0986 9.1258
H 85 0.9341 8.4982 8.3376 1.8501 1.0827 9.8681
H 86 2.5045 10.0995 9.8939 2.5045 0.9341 11.4504
H 87 3.4601 10.9227 10.4802 2.5342 2.5045 12.1246
H 88 8.3512 0.9341 2.5343 9.3328 10.1361 1.8500
H 89 2.6215 8.7776 8.0643 0.9341 3.5032 9.7692
H 90 3.5031 10.3357 9.6647 1.9293 3.4601 11.3653
H 91 9.9057 2.5045 3.8500 10.9284 11.6461 2.5044
H 92 2.6200 10.0287 9.9797 3.1408 0.6200 11.4661
H 93 4.0760 9.9928 9.1124 2.3450 4.5874 10.8408
H 94 3.7220 10.1941 9.4324 2.0295 3.9399 11.1482
H 95 11.0633 3.4602 4.2394 11.9288 12.8884 2.5343
H 96 4.0130 11.5865 11.2303 3.3533 2.6200 12.8484
H 97 9.4819 2.6216 2.0790 10.0248 11.4370 0.9341
H 98 10.8760 3.5032 3.5668 11.5251 12.7944 1.9294
H 99 4.3432 11.2359 10.5374 2.8291 4.0130 12.2447
H 100 9.5866 2.6200 4.2100 10.7237 11.2440 3.1407
H 101 10.5321 3.8917 3.1670 10.9451 12.5101 2.1829
H 102 9.8261 3.1022 2.4267 10.3076 11.7935 1.4156
H 103 11.5546 4.0130 5.0104 12.5116 13.3237 3.3532
H 104 4.3786 9.8321 8.8642 2.6781 5.0767 10.5962
H 105 11.9320 4.3434 4.8708 12.7235 13.7885 3.1408
H 106 4.4969 9.9803 9.0071 2.7879 5.1499 10.7391
H 107 11.7289 4.8708 4.3433 12.1490 13.7030 3.1408
H 108 7.0655 11.2359 9.9419 5.4196 7.8500 11.6228
H 109 5.6234 8.4829 7.1640 4.3786 7.0230 8.8465
H 110 6.9262 9.9958 8.5976 5.4747 8.0853 10.2375
H 111 5.7414 11.5272 10.5246 4.0130 5.9770 12.2560
H 112 7.0886 8.9993 7.5012 5.8749 8.5193 9.0819
H 113 6.9906 9.5757 8.1333 5.6350 8.2727 9.7497
H 114 7.5791 12.1077 10.8353 5.8808 8.1660 12.5213
H 115 7.8169 10.7268 9.2702 6.3328 8.9210 10.8706
H 116 6.7056 7.8246 6.3040 5.7415 8.3333 7.8775
O 7 O 8 O 9 O 10 O 11 O 12
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O 7 0.0000
O 8 2.0000 0.0000
O 9 12.5428 12.8248 0.0000
O 10 4.3589 3.0000 10.8071 0.0000
O 11 14.4282 14.5924 2.0000 12.3914 0.0000
O 12 14.9683 14.8664 3.4641 12.3891 2.0001 0.0000
O 13 14.7479 14.4170 4.5826 11.7498 3.6056 1.7320
O 14 6.0828 4.5826 10.7460 1.7321 12.1298 11.8517
O 15 4.5826 2.6457 12.7959 2.0000 14.3495 14.2640
O 16 6.5574 4.5826 13.7437 3.4641 15.1220 14.7792
O 17 7.9373 6.0828 12.9268 4.0000 14.1096 13.5429
O 18 7.9372 6.5574 9.9845 3.6055 11.1149 10.5571
C 19 6.4826 6.2874 6.6917 4.1290 8.3505 8.5895
C 20 6.6046 6.7045 6.1229 4.8788 7.9030 8.3653
C 21 7.5943 7.7454 5.0812 5.8591 6.8716 7.4040
C 22 8.3802 8.3375 4.6568 6.1535 6.2812 6.5932
C 23 5.5364 5.6279 7.1971 3.9915 8.9897 9.4332
C 24 7.3735 6.9841 6.3955 4.5113 7.8911 7.9175
C 25 4.3588 4.5825 8.2887 3.4641 10.1205 10.6095
C 26 6.0095 6.3835 6.5410 5.0007 8.4195 9.0624
C 27 5.7032 5.3452 7.6917 3.1353 9.3398 9.5220
C 28 8.2804 7.9919 5.4109 5.5526 6.8578 6.8869
C 29 9.4042 9.4159 3.6055 7.2252 5.1962 5.5678
C 30 7.9029 8.3037 4.6426 6.6995 6.5628 7.3815
C 31 5.0157 5.4854 7.5282 4.4446 9.4167 10.0537
C 32 4.7201 4.5083 8.3551 2.7538 10.0886 10.3888
C 33 6.9037 7.2726 5.6417 5.7424 7.5309 8.2314
C 34 9.6768 9.8999 2.9258 7.9373 4.7515 5.5086
C 35 8.9757 9.3855 3.5869 7.7018 5.5377 6.4935
C 36 9.7662 9.5758 4.0000 7.1538 5.2915 5.2915
C 37 10.3857 10.3387 3.0000 8.0362 4.3589 4.5826
C 38 4.1899 3.6533 9.3091 1.7913 11.0051 11.2153
C 39 2.6457 3.0000 10.0033 3.0000 11.8491 12.3310
C 40 1.7320 2.6458 10.8147 3.6056 12.6963 13.2498
C 41 0.9999 1.7320 11.7231 3.4641 13.5786 14.0551
C 42 12.0322 12.0547 1.7320 9.7653 2.6458 3.0001
C 43 2.6457 1.7320 11.1406 1.7321 12.8826 13.1346
C 44 1.7321 1.0000 11.8746 2.6457 13.6660 14.0009
C 45 12.7382 12.8652 1.0000 10.6662 1.7320 2.6458
C 46 3.4641 2.0000 11.4319 1.0000 13.0899 13.1908
C 47 13.6998 13.7747 1.7321 11.4953 1.0000 1.7321
C 48 13.3468 13.1751 3.0000 10.6634 2.6458 1.7321
C 49 13.9866 13.9205 2.6458 11.4941 1.7321 1.0000
C 50 13.7505 13.4395 4.0000 10.8019 3.4641 2.0000
C 51 5.1961 3.6055 11.2415 0.9999 12.7252 12.5686
C 52 5.2914 3.4640 12.2410 1.7320 13.7153 13.5261
C 53 6.2450 4.3589 12.7444 2.6458 14.1243 13.7999
C 54 6.9282 5.2915 11.3161 2.6457 12.5904 12.1633
C 55 7.0000 5.1961 12.3096 3.0000 13.5904 13.1503
C 56 7.8103 6.2450 10.9618 3.4641 12.1128 11.5515
H 57 6.8764 7.1964 5.6815 5.6072 7.5519 8.2087
H 58 9.0542 8.8749 4.4730 6.4998 5.9017 5.9919
H 59 5.4227 5.7353 7.1558 4.3976 9.0114 9.5833
H 60 6.0726 6.2375 6.5911 4.5801 8.4022 8.9025
H 61 7.7962 7.2728 6.5068 4.6397 7.8819 7.7521
H 62 7.0007 6.4885 7.0151 3.9262 8.4965 8.4723
H 63 5.9651 6.5322 6.6030 5.4081 8.5316 9.3005
H 64 6.5958 7.0032 5.9471 5.5664 7.8447 8.5532
H 65 6.2195 5.7165 7.5751 3.2535 9.1382 9.1999
H 66 5.4964 4.9434 8.2535 2.5542 9.8619 9.9644
H 67 8.8948 8.6086 4.9557 6.1350 6.3142 6.2789
H 68 8.4903 8.0568 5.7517 5.4654 7.0702 6.9243
H 69 7.2942 7.7433 5.2572 6.2680 7.1823 7.9871
H 70 7.9341 8.4805 4.7036 7.0659 6.6738 7.6425
H 71 4.5061 5.1457 8.0484 4.4568 9.9598 10.6433
H 72 5.2583 5.9120 7.3250 5.0442 9.2556 10.0110
H 73 6.4467 6.7148 6.1396 5.1227 7.9873 8.5775
H 74 6.5159 7.0351 6.0464 5.7567 7.9754 8.7626
H 75 7.3845 7.8397 5.1702 6.3621 7.0995 7.9189
H 76 10.0654 10.3761 2.4779 8.4978 4.3966 5.3580
H 77 10.2306 10.3878 2.4894 8.3178 4.2153 4.8943
H 78 8.8042 9.3441 3.8905 7.8444 5.8789 6.9640
H 79 9.5284 9.9841 3.0990 8.3216 5.0830 6.1821
H 80 10.3357 10.1826 3.4769 7.7737 4.6842 4.6842
H 81 10.0341 9.7252 4.3433 7.1792 5.4429 5.2101
H 82 9.2031 8.9706 4.5475 6.5337 5.9015 5.9015
H 83 4.5624 3.7596 9.4727 1.3787 11.1028 11.2022
H 84 3.5713 3.1019 9.7682 1.7871 11.5033 11.7702
H 85 2.6215 3.5032 9.9296 3.8500 11.8299 12.4466
H 86 1.0828 2.6216 11.5278 4.2394 13.4330 14.0396
H 87 0.9341 1.0828 12.5060 3.5668 14.3405 14.7582
H 88 11.8152 11.9774 1.0828 9.8467 2.6216 3.5032
H 89 3.4601 2.5045 10.5511 1.0828 12.2416 12.4141
H 90 2.5045 0.9341 12.0672 2.0791 13.7970 14.0108
H 91 13.3677 13.5739 0.9341 11.4447 1.0828 2.6216
H 92 1.7732 3.5192 11.3349 5.0104 13.2790 14.0099
H 93 3.8917 2.1943 11.8347 1.0813 13.4474 13.4683
H 94 3.1022 1.4332 11.9762 1.5968 13.6581 13.7895
H 95 14.5214 14.5572 2.5046 12.2203 0.9342 1.0828
H 96 0.6200 1.7733 13.1011 4.4727 14.9723 15.4695
H 97 12.8393 12.5693 3.5032 9.9818 3.4602 2.5046
H 98 14.2809 14.0990 3.4601 11.5612 2.5045 0.9341
H 99 2.6200 0.6200 12.9737 2.7430 14.6983 14.8893
H 100 13.0303 13.3650 0.6200 11.3943 1.7732 3.5192
H 101 13.8262 13.4255 4.5875 10.7180 4.0762 2.5068
H 102 13.1548 12.8249 3.9399 10.1819 3.7221 2.5068
H 103 15.0186 15.1521 2.6200 12.9060 0.6200 1.7732
H 104 4.4803 2.7880 11.7134 0.9341 13.2695 13.2069
H 105 15.3791 15.3348 3.5192 12.9045 1.7733 0.6200
H 106 4.4969 2.7608 11.8627 1.0828 13.4167 13.3481
H 107 15.0303 14.6232 5.1927 11.8964 4.2101 2.2900
H 108 7.0656 5.1500 13.2167 3.4601 14.5169 14.0843
H 109 6.9802 5.5157 10.4727 2.6215 11.7404 11.3260
H 110 7.6859 5.9475 11.9932 3.5032 13.1793 12.6342
H 111 4.8212 2.8292 13.4131 2.6200 14.9587 14.8519
H 112 8.4267 6.8637 10.9974 4.0761 12.0588 11.3986
H 113 8.0067 6.3410 11.5756 3.7220 12.7086 12.1128
H 114 7.1725 5.1927 14.0822 4.0130 15.4063 14.9894
H 115 8.4158 6.6019 12.7268 4.3434 13.8394 13.1977
H 116 8.5255 7.1725 9.8194 4.2100 10.8560 10.2021
O 13 O 14 O 15 O 16 O 17 O 18
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O 13 0.0000
O 14 10.9984 0.0000
O 15 13.5252 2.6458 0.0000
O 16 13.8304 3.0001 2.0000 0.0000
O 17 12.4399 2.6458 3.4641 2.0000 0.0000
O 18 9.5100 1.9999 4.5825 4.3589 3.0000 0.0000
C 19 8.2675 4.3940 6.1272 7.2835 6.9326 4.5077
C 20 8.2471 5.3308 6.8723 8.1583 7.9031 5.5064
C 21 7.3973 6.1590 7.8584 9.0595 8.6582 6.0685
C 22 6.4500 6.1611 8.1394 9.1398 8.5110 5.7325
C 23 9.2545 4.7112 5.9537 7.3802 7.3467 5.2632
C 24 7.4444 4.3682 6.4584 7.3566 6.7208 4.0164
C 25 10.4325 4.5826 5.2914 6.9282 7.2111 5.5678
C 26 9.0726 5.7512 6.9379 8.4124 8.3830 6.2115
C 27 9.1143 3.5504 5.1351 6.3572 6.1579 4.0139
C 28 6.4772 5.3357 7.4941 8.3347 7.5789 4.7376
C 29 5.5677 7.1527 9.2047 10.1462 9.4150 6.5467
C 30 7.6253 7.1490 8.6846 9.9958 9.6887 7.1459
C 31 10.0239 5.4567 6.2910 7.9063 8.1006 6.2358
C 32 10.0542 3.6549 4.7034 6.1779 6.2986 4.5677
C 33 8.3279 6.3207 7.7124 9.0945 8.9125 6.5326
C 34 5.8397 8.0321 9.9350 11.0032 10.3795 7.5617
C 35 6.9113 8.0305 9.6965 10.9338 10.5055 7.8300
C 36 4.9999 6.8430 9.0832 9.8398 8.9335 5.9846
C 37 4.5826 7.8095 9.9905 10.8091 9.9313 6.9846
C 38 10.7809 2.9539 3.7092 5.2488 5.5490 4.2387
C 39 12.1053 4.5826 4.3588 6.2450 7.0000 6.0828
C 40 13.0690 5.2915 4.5826 6.5575 7.5499 6.9282
C 41 13.7927 5.1962 3.9999 6.0000 7.2111 7.0000
C 42 3.4641 9.4857 11.7134 12.4798 11.5084 8.5251
C 43 12.6944 3.4641 2.6457 4.5826 5.5678 5.2915
C 44 13.6166 4.3589 2.9999 5.0000 6.2450 6.2449
C 45 3.6055 10.4471 12.6299 13.4449 12.5007 9.5209
C 46 12.6222 2.6457 1.7320 3.6055 4.5826 4.5825
C 47 3.0000 11.1790 13.4387 14.1653 13.1246 10.1278
C 48 1.7321 10.1229 12.5327 13.0581 11.8574 8.8633
C 49 2.0000 11.0289 13.3932 13.9833 12.8227 9.8249
C 50 1.0000 10.1063 12.6034 12.9765 11.6517 8.6899
C 51 11.7996 1.0001 1.7320 2.6458 3.0001 3.0000
C 52 12.7149 1.7321 1.0000 1.7321 2.6458 3.6055
C 53 12.8780 2.0001 1.7321 1.0000 1.7321 3.4641
C 54 11.1866 1.0000 3.0000 2.6458 1.7320 1.7320
C 55 12.1482 1.7321 2.6457 1.7320 1.0000 2.6458
C 56 10.4822 1.7321 4.0001 3.4642 2.0000 1.0000
H 57 8.2679 6.1570 7.5834 8.9449 8.7434 6.3517
H 58 5.7064 6.2823 8.4484 9.2823 8.4745 5.5789
H 59 9.5117 5.2502 6.3136 7.8326 7.8939 5.8762
H 60 8.7941 5.1976 6.5543 7.9365 7.8125 5.5735
H 61 7.1536 4.2576 6.5231 7.2571 6.4617 3.6355
H 62 7.9297 3.7503 5.8562 6.7369 6.1315 3.5036
H 63 9.4137 6.2702 7.2993 8.8525 8.9117 6.8094
H 64 8.6422 6.2236 7.5209 8.9501 8.8353 6.5341
H 65 8.7010 3.3494 5.2258 6.2694 5.8802 3.5342
H 66 9.4739 2.9439 4.5489 5.7376 5.5658 3.5671
H 67 5.8587 5.8289 8.0586 8.8279 7.9761 5.0659
H 68 6.3602 5.0600 7.3524 8.0552 7.1780 4.2713
H 69 8.1870 6.8391 8.2352 9.6214 9.4229 6.9996
H 70 8.0042 7.6210 9.0308 10.4175 10.1913 7.7083
H 71 10.6373 5.6342 6.2004 7.9131 8.2588 6.5829
H 72 10.0882 6.0766 6.8618 8.5080 8.7206 6.8255
H 73 8.5615 5.7205 7.0947 8.4772 8.3246 6.0133
H 74 8.9125 6.4966 7.6860 9.1711 9.1218 6.8778
H 75 8.1351 6.9243 8.3304 9.7122 9.5046 7.0681
H 76 5.8729 8.6355 10.4974 11.5995 10.9961 8.1817
H 77 5.2300 8.3005 10.3073 11.2907 10.5672 7.6867
H 78 7.4645 8.2971 9.8243 11.1496 10.8227 8.2255
H 79 6.7441 8.6342 10.3164 11.5465 11.0920 8.3822
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H 81 4.7207 6.7188 9.0625 9.6967 8.6795 5.6967
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------------------------------------------------------------------
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------------------------------------------------------------------
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H 79 H 80 H 81 H 82 H 83 H 84
------------------------------------------------------------------
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H 85 H 86 H 87 H 88 H 89 H 90
------------------------------------------------------------------
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H 91 H 92 H 93 H 94 H 95 H 96
------------------------------------------------------------------
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------------------------------------------------------------------
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H 103 H 104 H 105 H 106 H 107 H 108
------------------------------------------------------------------
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------------------------------------------------------------------
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H 115 H 116
----------------------
H 115 0.0000
H 116 3.0000 0.0000
ATOMIC CHARGES
O 1 -0.3378742018
O 2 -0.4318407393
O 3 -0.2501426396
O 4 -0.3404893066
O 5 -0.3841036329
O 6 -0.3312060285
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C 19 -0.0192348801
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C 22 -0.0198440449
C 23 -0.0135467863
C 24 -0.0464125175
C 25 0.0938679847
C 26 -0.0462761306
C 27 -0.0232665754
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C 29 0.0683453143
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C 33 -0.0590083360
C 34 -0.0372053623
C 35 -0.0515401607
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C 37 0.3155781945
C 38 -0.0967312162
C 39 0.1889154264
C 40 0.1341448474
C 41 0.1140618883
C 42 0.2337443073
C 43 0.1133653081
C 44 0.1119055340
C 45 0.1455301358
C 46 0.0795561673
C 47 0.1151813076
C 48 0.1139990889
C 49 0.1119731590
C 50 0.0730506749
C 51 0.1880118613
C 52 0.1341126414
C 53 0.1140613298
C 54 0.1130049704
C 55 0.1118957558
C 56 0.0730151414
H 57 0.0311583015
H 58 0.0316591233
H 59 0.0301734829
H 60 0.0301734829
H 61 0.0270885395
H 62 0.0270885395
H 63 0.0269266890
H 64 0.0269266890
H 65 0.0316267196
H 66 0.0316267196
H 67 0.0268571318
H 68 0.0268571318
H 69 0.0270696426
H 70 0.0270696426
H 71 0.0296268577
H 72 0.0296268577
H 73 0.0235247368
H 74 0.0235247368
H 75 0.0235247368
H 76 0.0275787645
H 77 0.0275787645
H 78 0.0265745914
H 79 0.0265745914
H 80 0.0240319501
H 81 0.0240319501
H 82 0.0240319501
H 83 0.0535289357
H 84 0.0535289357
H 85 0.0937730391
H 86 0.0670955781
H 87 0.0647581119
H 88 0.1085098551
H 89 0.0646773280
H 90 0.0646729551
H 91 0.0682978205
H 92 0.2101104735
H 93 0.0587443193
H 94 0.0587443193
H 95 0.0647998971
H 96 0.2100050343
H 97 0.0647029862
H 98 0.0646738940
H 99 0.2100035486
H 100 0.2101631021
H 101 0.0583706310
H 102 0.0583706310
H 103 0.2100057483
H 104 0.0937409896
H 105 0.2100035536
H 106 0.0670951524
H 107 0.2095080331
H 108 0.0647581097
H 109 0.0646676542
H 110 0.0646728421
H 111 0.2101104712
H 112 0.0583701609
H 113 0.0583701609
H 114 0.2100050343
H 115 0.2100035480
H 116 0.2095080306
BOND ANGLES
31 25 1 C3 C3 O3 102.862
25 1 39 C3 O3 C3 120.002
32 25 1 C2 C3 O3 128.574
25 1 39 C3 O3 C3 120.002
42 2 37 C3 O3 C2 119.997
37 2 42 C2 O3 C3 119.997
2 42 45 O3 C3 C3 120.003
2 42 88 O3 C3 HC 60.001
43 4 39 C3 O3 C3 119.996
4 39 40 O3 C3 C3 120.007
4 39 85 O3 C3 HC 179.974
39 4 43 C3 O3 C3 119.996
4 43 44 O3 C3 C3 120.002
4 43 46 O3 C3 C3 119.996
4 43 89 O3 C3 HC 59.999
92 5 40 HO O3 C3 119.999
5 40 41 O3 C3 C3 120.001
5 40 86 O3 C3 HC 60.001
40 5 92 C3 O3 HO 119.999
48 6 42 C3 O3 C3 120.004
6 42 45 O3 C3 C3 119.994
6 42 88 O3 C3 HC 179.974
42 6 48 C3 O3 C3 120.004
6 48 49 O3 C3 C3 120.003
6 48 50 O3 C3 C3 120.004
6 48 97 O3 C3 HC 60.002
96 7 41 HO O3 C3 119.997
7 41 44 O3 C3 C3 120.007
7 41 87 O3 C3 HC 60.008
41 7 96 C3 O3 HO 119.997
99 8 44 HO O3 C3 119.993
8 44 90 O3 C3 HC 60.003
44 8 99 C3 O3 HO 119.993
100 9 45 HO O3 C3 119.996
9 45 47 O3 C3 C3 120.004
9 45 91 O3 C3 HC 60.002
45 9 100 C3 O3 HO 119.996
51 10 46 C3 O3 C3 119.998
10 46 93 O3 C3 HC 80.008
10 46 94 O3 C3 HC 160.001
46 10 51 C3 O3 C3 119.998
10 51 52 O3 C3 C3 120.000
10 51 104 O3 C3 HC 60.003
103 11 47 HO O3 C3 119.992
11 47 49 O3 C3 C3 120.000
11 47 95 O3 C3 HC 60.003
47 11 103 C3 O3 HO 119.992
105 12 49 HO O3 C3 120.001
12 49 98 O3 C3 HC 60.001
49 12 105 C3 O3 HO 120.001
107 13 50 HO O3 C3 120.005
13 50 101 O3 C3 HC 80.003
13 50 102 O3 C3 HC 159.999
50 13 107 C3 O3 HO 120.005
54 14 51 C3 O3 C3 119.995
14 51 52 O3 C3 C3 120.001
14 51 104 O3 C3 HC 179.974
51 14 54 C3 O3 C3 119.995
14 54 55 O3 C3 C3 120.004
14 54 56 O3 C3 C3 119.995
14 54 109 O3 C3 HC 59.995
111 15 52 HO O3 C3 120.003
15 52 53 O3 C3 C3 119.997
15 52 106 O3 C3 HC 59.999
52 15 111 C3 O3 HO 120.003
114 16 53 HO O3 C3 119.993
16 53 55 O3 C3 C3 120.002
16 53 108 O3 C3 HC 60.003
53 16 114 C3 O3 HO 119.993
115 17 55 HO O3 C3 120.003
17 55 110 O3 C3 HC 59.998
55 17 115 C3 O3 HO 120.003
116 18 56 HO O3 C3 119.995
18 56 112 O3 C3 HC 80.005
18 56 113 O3 C3 HC 160.006
56 18 116 C3 O3 HO 119.995
23 19 20 C3 C3 C3 59.096
19 20 21 C3 C3 C3 120.882
19 20 26 C3 C3 C3 128.574
19 20 57 C3 C3 HC 176.153
24 19 20 C3 C3 C3 120.882
19 20 21 C3 C3 C3 120.882
19 20 26 C3 C3 C3 128.574
19 20 57 C3 C3 HC 176.153
27 19 20 C3 C3 C3 128.568
19 20 21 C3 C3 C3 120.882
19 20 26 C3 C3 C3 128.574
19 20 57 C3 C3 HC 176.153
20 19 23 C3 C3 C3 59.096
19 23 25 C3 C3 C3 143.910
19 23 59 C3 C3 HC 144.054
19 23 60 C3 C3 HC 72.028
24 19 23 C3 C3 C3 179.974
19 23 25 C3 C3 C3 143.910
19 23 59 C3 C3 HC 144.054
19 23 60 C3 C3 HC 72.028
27 19 23 C3 C3 C3 69.472
19 23 25 C3 C3 C3 143.910
19 23 59 C3 C3 HC 144.054
19 23 60 C3 C3 HC 72.028
20 19 24 C3 C3 C3 120.882
19 24 28 C3 C3 C3 119.560
19 24 61 C3 C3 HC 160.285
19 24 62 C3 C3 HC 80.139
23 19 24 C3 C3 C3 179.974
19 24 28 C3 C3 C3 119.560
19 24 61 C3 C3 HC 160.285
19 24 62 C3 C3 HC 80.139
27 19 24 C3 C3 C3 110.550
19 24 28 C3 C3 C3 119.560
19 24 61 C3 C3 HC 160.285
19 24 62 C3 C3 HC 80.139
20 19 27 C3 C3 C3 128.568
19 27 32 C3 C3 C2 128.575
19 27 65 C3 C3 HC 77.144
19 27 66 C3 C3 HC 154.288
23 19 27 C3 C3 C3 69.472
19 27 32 C3 C3 C2 128.575
19 27 65 C3 C3 HC 77.144
19 27 66 C3 C3 HC 154.288
24 19 27 C3 C3 C3 110.550
19 27 32 C3 C3 C2 128.575
19 27 65 C3 C3 HC 77.144
19 27 66 C3 C3 HC 154.288
26 20 21 C3 C3 C3 110.544
20 21 22 C3 C3 C3 119.556
20 21 30 C3 C3 C3 119.555
20 21 33 C3 C3 C3 60.443
57 20 21 HC C3 C3 55.271
20 21 22 C3 C3 C3 119.556
20 21 30 C3 C3 C3 119.555
20 21 33 C3 C3 C3 60.443
21 20 26 C3 C3 C3 110.544
20 26 31 C3 C3 C3 128.569
20 26 63 C3 C3 HC 154.287
20 26 64 C3 C3 HC 77.143
57 20 26 HC C3 C3 55.273
20 26 31 C3 C3 C3 128.569
20 26 63 C3 C3 HC 154.287
20 26 64 C3 C3 HC 77.143
21 20 57 C3 C3 HC 55.271
26 20 57 C3 C3 HC 55.273
30 21 22 C3 C3 C3 120.889
21 22 28 C3 C3 C3 119.562
21 22 29 C3 C3 C3 120.881
21 22 58 C3 C3 HC 179.340
33 21 22 C3 C3 C3 179.974
21 22 28 C3 C3 C3 119.562
21 22 29 C3 C3 C3 120.881
21 22 58 C3 C3 HC 179.340
22 21 30 C3 C3 C3 120.889
21 30 35 C3 C3 C3 119.555
21 30 69 C3 C3 HC 80.157
21 30 70 C3 C3 HC 160.303
33 21 30 C3 C3 C3 59.112
21 30 35 C3 C3 C3 119.555
21 30 69 C3 C3 HC 80.157
21 30 70 C3 C3 HC 160.303
22 21 33 C3 C3 C3 179.974
21 33 73 C3 C3 HC 89.998
21 33 74 C3 C3 HC 179.974
21 33 75 C3 C3 HC 90.002
30 21 33 C3 C3 C3 59.112
21 33 73 C3 C3 HC 89.998
21 33 74 C3 C3 HC 179.974
21 33 75 C3 C3 HC 90.002
29 22 28 C3 C3 C3 119.557
22 28 67 C3 C3 HC 80.148
22 28 68 C3 C3 HC 160.301
58 22 28 HC C3 C3 59.779
22 28 67 C3 C3 HC 80.148
22 28 68 C3 C3 HC 160.301
28 22 29 C3 C3 C3 119.557
22 29 34 C3 C3 C3 119.558
22 29 36 C3 C3 C3 90.224
22 29 37 C3 C3 C2 150.220
58 22 29 HC C3 C3 59.778
22 29 34 C3 C3 C3 119.558
22 29 36 C3 C3 C3 90.224
22 29 37 C3 C3 C2 150.220
28 22 58 C3 C3 HC 59.779
29 22 58 C3 C3 HC 59.778
59 23 25 HC C3 C3 72.036
23 25 1 C3 C3 O3 161.957
23 25 31 C3 C3 C3 59.095
23 25 32 C3 C3 C2 69.469
60 23 25 HC C3 C3 144.062
23 25 1 C3 C3 O3 161.957
23 25 31 C3 C3 C3 59.095
23 25 32 C3 C3 C2 69.469
25 23 59 C3 C3 HC 72.036
60 23 59 HC C3 HC 72.025
25 23 60 C3 C3 HC 144.062
59 23 60 HC C3 HC 72.025
61 24 28 HC C3 C3 80.156
24 28 67 C3 C3 HC 160.294
24 28 68 C3 C3 HC 80.141
62 24 28 HC C3 C3 160.301
24 28 67 C3 C3 HC 160.294
24 28 68 C3 C3 HC 80.141
28 24 61 C3 C3 HC 80.156
62 24 61 HC C3 HC 80.146
28 24 62 C3 C3 HC 160.301
61 24 62 HC C3 HC 80.146
1 25 31 O3 C3 C3 102.862
25 31 71 C3 C3 HC 77.140
25 31 72 C3 C3 HC 154.285
32 25 31 C2 C3 C3 128.564
25 31 71 C3 C3 HC 77.140
25 31 72 C3 C3 HC 154.285
1 25 32 O3 C3 C2 128.574
25 32 38 C3 C2 C2 115.709
31 25 32 C3 C3 C2 128.564
25 32 38 C3 C2 C2 115.709
63 26 31 HC C3 C3 77.144
26 31 71 C3 C3 HC 154.284
26 31 72 C3 C3 HC 77.139
64 26 31 HC C3 C3 154.288
26 31 71 C3 C3 HC 154.284
26 31 72 C3 C3 HC 77.139
31 26 63 C3 C3 HC 77.144
64 26 63 HC C3 HC 77.144
31 26 64 C3 C3 HC 154.288
63 26 64 HC C3 HC 77.144
65 27 32 HC C3 C2 154.281
27 32 38 C3 C2 C2 115.717
66 27 32 HC C3 C2 77.137
27 32 38 C3 C2 C2 115.717
32 27 65 C2 C3 HC 154.281
66 27 65 HC C3 HC 77.144
32 27 66 C2 C3 HC 77.137
65 27 66 HC C3 HC 77.144
68 28 67 HC C3 HC 80.153
67 28 68 HC C3 HC 80.153
36 29 34 C3 C3 C3 150.219
29 34 35 C3 C3 C3 119.562
29 34 76 C3 C3 HC 160.298
29 34 77 C3 C3 HC 80.152
37 29 34 C2 C3 C3 90.222
29 34 35 C3 C3 C3 119.562
29 34 76 C3 C3 HC 160.298
29 34 77 C3 C3 HC 80.152
34 29 36 C3 C3 C3 150.219
29 36 80 C3 C3 HC 90.003
29 36 81 C3 C3 HC 179.974
29 36 82 C3 C3 HC 89.993
37 29 36 C2 C3 C3 59.996
29 36 80 C3 C3 HC 90.003
29 36 81 C3 C3 HC 179.974
29 36 82 C3 C3 HC 89.993
34 29 37 C3 C3 C2 90.222
36 29 37 C3 C3 C2 59.996
69 30 35 HC C3 C3 160.288
30 35 78 C3 C3 HC 80.140
30 35 79 C3 C3 HC 160.292
70 30 35 HC C3 C3 80.142
30 35 78 C3 C3 HC 80.140
30 35 79 C3 C3 HC 160.292
35 30 69 C3 C3 HC 160.288
70 30 69 HC C3 HC 80.146
35 30 70 C3 C3 HC 80.142
69 30 70 HC C3 HC 80.146
72 31 71 HC C3 HC 77.145
71 31 72 HC C3 HC 77.145
74 33 73 HC C3 HC 90.000
75 33 73 HC C3 HC 179.974
73 33 74 HC C3 HC 90.000
75 33 74 HC C3 HC 90.000
73 33 75 HC C3 HC 179.974
74 33 75 HC C3 HC 90.000
76 34 35 HC C3 C3 80.141
34 35 78 C3 C3 HC 160.304
34 35 79 C3 C3 HC 80.152
77 34 35 HC C3 C3 160.286
34 35 78 C3 C3 HC 160.304
34 35 79 C3 C3 HC 80.152
35 34 76 C3 C3 HC 80.141
77 34 76 HC C3 HC 80.145
35 34 77 C3 C3 HC 160.286
76 34 77 HC C3 HC 80.145
79 35 78 HC C3 HC 80.152
78 35 79 HC C3 HC 80.152
81 36 80 HC C3 HC 90.008
82 36 80 HC C3 HC 179.974
80 36 81 HC C3 HC 90.008
82 36 81 HC C3 HC 89.995
80 36 82 HC C3 HC 179.974
81 36 82 HC C3 HC 89.995
84 38 83 HC C2 HC 120.009
83 38 84 HC C2 HC 120.009
85 39 40 HC C3 C3 59.999
39 40 41 C3 C3 C3 119.996
39 40 86 C3 C3 HC 179.974
40 39 85 C3 C3 HC 59.999
86 40 41 HC C3 C3 60.000
40 41 44 C3 C3 C3 119.997
40 41 87 C3 C3 HC 179.974
41 40 86 C3 C3 HC 60.000
87 41 44 HC C3 C3 59.999
41 44 90 C3 C3 HC 179.974
44 41 87 C3 C3 HC 59.999
88 42 45 HC C3 C3 60.002
42 45 47 C3 C3 C3 120.003
42 45 91 C3 C3 HC 179.974
45 42 88 C3 C3 HC 60.002
46 43 44 C3 C3 C3 120.001
43 44 90 C3 C3 HC 59.999
89 43 44 HC C3 C3 179.974
43 44 90 C3 C3 HC 59.999
44 43 46 C3 C3 C3 120.001
43 46 93 C3 C3 HC 159.990
43 46 94 C3 C3 HC 79.997
89 43 46 HC C3 C3 59.998
43 46 93 C3 C3 HC 159.990
43 46 94 C3 C3 HC 79.997
44 43 89 C3 C3 HC 179.974
46 43 89 C3 C3 HC 59.998
91 45 47 HC C3 C3 60.002
45 47 49 C3 C3 C3 120.004
45 47 95 C3 C3 HC 179.974
47 45 91 C3 C3 HC 60.002
94 46 93 HC C3 HC 79.993
93 46 94 HC C3 HC 79.993
95 47 49 HC C3 C3 59.997
47 49 98 C3 C3 HC 179.974
49 47 95 C3 C3 HC 59.997
50 48 49 C3 C3 C3 119.994
48 49 98 C3 C3 HC 60.002
97 48 49 HC C3 C3 179.974
48 49 98 C3 C3 HC 60.002
49 48 50 C3 C3 C3 119.994
48 50 101 C3 C3 HC 159.994
48 50 102 C3 C3 HC 79.998
97 48 50 HC C3 C3 60.002
48 50 101 C3 C3 HC 159.994
48 50 102 C3 C3 HC 79.998
49 48 97 C3 C3 HC 179.974
50 48 97 C3 C3 HC 60.002
102 50 101 HC C3 HC 79.996
101 50 102 HC C3 HC 79.996
104 51 52 HC C3 C3 59.997
51 52 53 C3 C3 C3 120.000
51 52 106 C3 C3 HC 60.003
52 51 104 C3 C3 HC 59.997
106 52 53 HC C3 C3 179.974
52 53 55 C3 C3 C3 119.997
52 53 108 C3 C3 HC 179.974
53 52 106 C3 C3 HC 179.974
108 53 55 HC C3 C3 59.999
53 55 110 C3 C3 HC 179.974
55 53 108 C3 C3 HC 59.999
56 54 55 C3 C3 C3 120.001
54 55 110 C3 C3 HC 59.999
109 54 55 HC C3 C3 179.974
54 55 110 C3 C3 HC 59.999
55 54 56 C3 C3 C3 120.001
54 56 112 C3 C3 HC 159.999
54 56 113 C3 C3 HC 79.999
109 54 56 HC C3 C3 60.000
54 56 112 C3 C3 HC 159.999
54 56 113 C3 C3 HC 79.999
55 54 109 C3 C3 HC 179.974
56 54 109 C3 C3 HC 60.000
113 56 112 HC C3 HC 80.000
112 56 113 HC C3 HC 80.000
TORSION ANGLES
23 25 1 39 179.974
31 25 1 39 179.974
32 25 1 39 0.026
25 1 39 4 0.026
25 1 39 40 179.974
25 1 39 85 179.974
42 2 37 3 0.026
42 2 37 29 179.974
37 2 42 6 0.026
37 2 42 45 179.974
37 2 42 88 179.974
43 4 39 1 179.974
43 4 39 40 0.026
43 4 39 85 179.974
39 4 43 44 0.026
39 4 43 46 179.974
39 4 43 89 179.974
92 5 40 39 179.974
92 5 40 41 0.026
92 5 40 86 0.026
48 6 42 2 179.974
48 6 42 45 0.026
48 6 42 88 0.026
42 6 48 49 0.026
42 6 48 50 179.974
42 6 48 97 179.974
96 7 41 40 179.974
96 7 41 44 0.026
96 7 41 87 0.026
99 8 44 41 179.974
99 8 44 43 0.026
99 8 44 90 0.026
100 9 45 42 179.974
100 9 45 47 0.026
100 9 45 91 0.026
51 10 46 43 179.974
51 10 46 93 0.026
51 10 46 94 0.026
46 10 51 14 179.974
46 10 51 52 0.026
46 10 51 104 0.026
103 11 47 45 179.974
103 11 47 49 0.026
103 11 47 95 0.026
105 12 49 47 0.026
105 12 49 48 179.974
105 12 49 98 179.974
107 13 50 48 179.974
107 13 50 101 0.026
107 13 50 102 0.026
54 14 51 10 179.974
54 14 51 52 0.026
54 14 51 104 0.026
51 14 54 55 0.026
51 14 54 56 179.974
51 14 54 109 179.974
111 15 52 51 179.974
111 15 52 53 0.026
111 15 52 106 179.974
114 16 53 52 179.974
114 16 53 55 0.026
114 16 53 108 0.026
115 17 55 53 179.974
115 17 55 54 0.026
115 17 55 110 0.026
116 18 56 54 179.974
116 18 56 112 0.026
116 18 56 113 0.026
23 19 20 21 179.974
23 19 20 26 0.026
23 19 20 57 179.974
24 19 20 21 0.026
24 19 20 26 179.974
24 19 20 57 0.026
27 19 20 21 179.974
27 19 20 26 0.026
27 19 20 57 179.974
20 19 23 25 179.974
20 19 23 59 0.026
20 19 23 60 0.026
24 19 23 25 179.974
24 19 23 59 0.026
24 19 23 60 0.026
27 19 23 25 0.026
27 19 23 59 179.974
27 19 23 60 179.974
20 19 24 28 0.026
20 19 24 61 179.974
20 19 24 62 179.974
23 19 24 28 0.026
23 19 24 61 179.974
23 19 24 62 179.974
27 19 24 28 179.974
27 19 24 61 0.026
27 19 24 62 0.026
20 19 27 32 0.026
20 19 27 65 179.974
20 19 27 66 179.974
23 19 27 32 0.026
23 19 27 65 179.974
23 19 27 66 179.974
24 19 27 32 179.974
24 19 27 65 0.026
24 19 27 66 0.026
19 20 21 22 0.026
19 20 21 30 179.974
19 20 21 33 179.974
26 20 21 22 179.974
26 20 21 30 0.026
26 20 21 33 0.026
57 20 21 22 179.974
57 20 21 30 0.026
57 20 21 33 0.026
19 20 26 31 0.026
19 20 26 63 179.974
19 20 26 64 179.974
21 20 26 31 179.974
21 20 26 63 0.026
21 20 26 64 0.026
57 20 26 31 179.974
57 20 26 63 0.026
57 20 26 64 0.026
20 21 22 28 0.026
20 21 22 29 179.974
20 21 22 58 0.026
30 21 22 28 179.974
30 21 22 29 0.026
30 21 22 58 179.974
33 21 22 28 0.026
33 21 22 29 179.974
33 21 22 58 0.026
20 21 30 35 179.974
20 21 30 69 0.026
20 21 30 70 0.026
22 21 30 35 0.026
22 21 30 69 179.974
22 21 30 70 179.974
33 21 30 35 179.974
33 21 30 69 0.026
33 21 30 70 0.026
20 21 33 73 0.026
20 21 33 74 0.026
20 21 33 75 179.974
22 21 33 73 0.026
22 21 33 74 0.026
22 21 33 75 179.974
30 21 33 73 179.974
30 21 33 74 179.974
30 21 33 75 0.026
21 22 28 24 0.026
21 22 28 67 179.974
21 22 28 68 179.974
29 22 28 24 179.974
29 22 28 67 0.026
29 22 28 68 0.026
58 22 28 24 179.974
58 22 28 67 0.026
58 22 28 68 0.026
21 22 29 34 0.026
21 22 29 36 179.974
21 22 29 37 179.974
28 22 29 34 179.974
28 22 29 36 0.026
28 22 29 37 0.026
58 22 29 34 179.974
58 22 29 36 0.026
58 22 29 37 0.026
19 23 25 1 179.974
19 23 25 31 179.974
19 23 25 32 0.026
59 23 25 1 0.026
59 23 25 31 0.026
59 23 25 32 179.974
60 23 25 1 0.026
60 23 25 31 0.026
60 23 25 32 179.974
19 24 28 22 0.026
19 24 28 67 179.974
19 24 28 68 179.974
61 24 28 22 179.974
61 24 28 67 0.026
61 24 28 68 0.026
62 24 28 22 179.974
62 24 28 67 0.026
62 24 28 68 0.026
1 25 31 26 179.974
1 25 31 71 0.026
1 25 31 72 0.026
23 25 31 26 0.026
23 25 31 71 179.974
23 25 31 72 179.974
32 25 31 26 0.026
32 25 31 71 179.974
32 25 31 72 179.974
1 25 32 27 179.974
1 25 32 38 0.026
23 25 32 27 0.026
23 25 32 38 179.974
31 25 32 27 0.026
31 25 32 38 179.974
20 26 31 25 0.026
20 26 31 71 179.974
20 26 31 72 179.974
63 26 31 25 179.974
63 26 31 71 0.026
63 26 31 72 0.026
64 26 31 25 179.974
64 26 31 71 0.026
64 26 31 72 0.026
19 27 32 25 0.026
19 27 32 38 179.974
65 27 32 25 179.974
65 27 32 38 0.026
66 27 32 25 179.974
66 27 32 38 0.026
22 29 34 35 0.026
22 29 34 76 179.974
22 29 34 77 179.974
36 29 34 35 179.974
36 29 34 76 0.026
36 29 34 77 0.026
37 29 34 35 179.974
37 29 34 76 0.026
37 29 34 77 0.026
22 29 36 80 179.974
22 29 36 81 0.026
22 29 36 82 0.026
34 29 36 80 0.026
34 29 36 81 179.974
34 29 36 82 179.974
37 29 36 80 0.026
37 29 36 81 179.974
37 29 36 82 179.974
22 29 37 2 179.974
22 29 37 3 0.026
34 29 37 2 0.026
34 29 37 3 179.974
36 29 37 2 179.974
36 29 37 3 0.026
21 30 35 34 0.026
21 30 35 78 179.974
21 30 35 79 179.974
69 30 35 34 179.974
69 30 35 78 0.026
69 30 35 79 0.026
70 30 35 34 179.974
70 30 35 78 0.026
70 30 35 79 0.026
25 32 38 83 179.974
25 32 38 84 0.026
27 32 38 83 0.026
27 32 38 84 179.974
29 34 35 30 0.026
29 34 35 78 179.974
29 34 35 79 179.974
76 34 35 30 179.974
76 34 35 78 0.026
76 34 35 79 0.026
77 34 35 30 179.974
77 34 35 78 0.026
77 34 35 79 0.026
1 39 40 5 0.026
1 39 40 41 179.974
1 39 40 86 179.974
4 39 40 5 179.974
4 39 40 41 0.026
4 39 40 86 0.026
85 39 40 5 0.026
85 39 40 41 179.974
85 39 40 86 179.974
5 40 41 7 0.026
5 40 41 44 179.974
5 40 41 87 179.974
39 40 41 7 179.974
39 40 41 44 0.026
39 40 41 87 0.026
86 40 41 7 0.026
86 40 41 44 179.974
86 40 41 87 179.974
7 41 44 8 0.026
7 41 44 43 179.974
7 41 44 90 0.026
40 41 44 8 179.974
40 41 44 43 0.026
40 41 44 90 179.974
87 41 44 8 0.026
87 41 44 43 179.974
87 41 44 90 0.026
2 42 45 9 0.026
2 42 45 47 179.974
2 42 45 91 0.026
6 42 45 9 179.974
6 42 45 47 0.026
6 42 45 91 179.974
88 42 45 9 0.026
88 42 45 47 179.974
88 42 45 91 0.026
4 43 44 8 179.974
4 43 44 41 0.026
4 43 44 90 179.974
46 43 44 8 0.026
46 43 44 41 179.974
46 43 44 90 0.026
89 43 44 8 0.026
89 43 44 41 179.974
89 43 44 90 0.026
4 43 46 10 0.026
4 43 46 93 179.974
4 43 46 94 179.974
44 43 46 10 179.974
44 43 46 93 0.026
44 43 46 94 0.026
89 43 46 10 0.026
89 43 46 93 179.974
89 43 46 94 179.974
9 45 47 11 0.026
9 45 47 49 179.974
9 45 47 95 0.026
42 45 47 11 179.974
42 45 47 49 0.026
42 45 47 95 179.974
91 45 47 11 0.026
91 45 47 49 179.974
91 45 47 95 0.026
11 47 49 12 0.026
11 47 49 48 179.974
11 47 49 98 179.974
45 47 49 12 179.974
45 47 49 48 0.026
45 47 49 98 0.026
95 47 49 12 0.026
95 47 49 48 179.974
95 47 49 98 179.974
6 48 49 12 179.974
6 48 49 47 0.026
6 48 49 98 179.974
50 48 49 12 0.026
50 48 49 47 179.974
50 48 49 98 0.026
97 48 49 12 0.026
97 48 49 47 179.974
97 48 49 98 0.026
6 48 50 13 179.974
6 48 50 101 0.026
6 48 50 102 0.026
49 48 50 13 0.026
49 48 50 101 179.974
49 48 50 102 179.974
97 48 50 13 179.974
97 48 50 101 0.026
97 48 50 102 0.026
10 51 52 15 0.026
10 51 52 53 179.974
10 51 52 106 0.026
14 51 52 15 179.974
14 51 52 53 0.026
14 51 52 106 179.974
104 51 52 15 0.026
104 51 52 53 179.974
104 51 52 106 0.026
15 52 53 16 0.026
15 52 53 55 179.974
15 52 53 108 179.974
51 52 53 16 179.974
51 52 53 55 0.026
51 52 53 108 0.026
106 52 53 16 0.026
106 52 53 55 179.974
106 52 53 108 179.974
16 53 55 17 0.026
16 53 55 54 179.974
16 53 55 110 0.026
52 53 55 17 179.974
52 53 55 54 0.026
52 53 55 110 179.974
108 53 55 17 0.026
108 53 55 54 179.974
108 53 55 110 0.026
14 54 55 17 179.974
14 54 55 53 0.026
14 54 55 110 179.974
56 54 55 17 0.026
56 54 55 53 179.974
56 54 55 110 0.026
109 54 55 17 179.974
109 54 55 53 0.026
109 54 55 110 179.974
14 54 56 18 0.026
14 54 56 112 179.974
14 54 56 113 179.974
55 54 56 18 179.974
55 54 56 112 0.026
55 54 56 113 0.026
109 54 56 18 0.026
109 54 56 112 179.974
109 54 56 113 179.974
CHIRAL ATOMS
C 19 is chiral: clockwise
C 20 is chiral: counterclockwise
C 21 is chiral: counterclockwise
C 22 is chiral: counterclockwise
C 25 is chiral: clockwise
C 29 is chiral: counterclockwise
C 39 is chiral: counterclockwise
C 40 is chiral: counterclockwise
C 41 is chiral: counterclockwise
C 42 is chiral: counterclockwise
C 43 is chiral: counterclockwise
C 44 is chiral: counterclockwise
C 45 is chiral: counterclockwise
C 47 is chiral: counterclockwise
C 48 is chiral: counterclockwise
C 49 is chiral: counterclockwise
C 51 is chiral: counterclockwise
C 52 is chiral: counterclockwise
C 53 is chiral: counterclockwise
C 54 is chiral: counterclockwise
C 55 is chiral: counterclockwise
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