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Ginsenoside Rh3 |
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ID: API-28865 CAS:105558-26-7 Supplier:APIchem SMILES:O[C@@H]1[C@H]2[C@@]([C@]3(C([C@@]4(C(CC3)C(C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)CC4)(C)C)C)C1)C)(CC[C@@H]2/C(=C\C/C=C(/C)C)C)C ChemMol.com FORMULA: C36H60O7
MASS: 604.8574
EXACT MASS: 604.4339043
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 O 5 O 6
------------------------------------------------------------------
O 1 0.0000
O 2 6.4201 0.0000
O 3 7.7356 1.7321 0.0000
O 4 5.1902 2.0000 2.6458 0.0000
O 5 6.4358 3.4642 3.0000 2.0000 0.0000
O 6 8.3774 4.0001 2.6458 3.4641 2.0000 0.0000
O 7 9.7262 3.6056 2.0000 4.5826 4.3589 3.0000
C 8 2.9999 4.7858 6.4471 4.5414 6.4145 7.9967
C 9 2.6456 5.7703 7.4130 5.3856 7.1772 8.8495
C 10 2.6456 4.1971 5.7681 3.6537 5.4655 7.1175
C 11 3.4921 3.1554 4.7398 2.7807 4.7042 6.2250
C 12 1.7320 6.1969 7.7487 5.4871 7.1136 8.9102
C 13 4.4240 2.7889 4.5026 3.1177 5.1173 6.3805
C 14 4.0414 4.5717 6.2954 4.7736 6.7425 8.1394
C 15 1.7320 4.7665 6.1936 3.8018 5.3817 7.1928
C 16 1.0000 5.7544 7.1936 4.7785 6.2713 8.1304
C 17 4.6535 3.6450 5.3772 4.1591 6.1588 7.3859
C 18 3.3393 6.5758 8.2570 6.3366 8.1576 9.7993
C 19 5.3421 1.8081 3.5400 2.7248 4.6652 5.6523
C 20 2.1709 7.1733 8.7391 6.4754 8.0674 9.8874
C 21 3.6431 2.7889 4.1314 1.8197 3.6564 5.2814
C 22 3.1209 7.3784 9.0216 6.9372 8.6553 10.3933
C 23 3.8205 5.2293 6.9458 5.3029 7.2392 8.7130
C 24 3.6456 5.8421 7.5488 5.7958 7.6925 9.2356
C 25 5.4623 1.0000 2.6458 1.7320 3.6055 4.5826
C 26 2.6747 3.7537 5.1588 2.8046 4.5029 6.2378
C 27 4.7067 1.8081 3.0470 0.9641 2.9621 4.3542
C 28 6.3420 1.5980 3.1792 3.1920 4.9558 5.5943
C 29 5.8946 2.4836 4.1456 3.7111 5.6207 6.4659
C 30 2.1370 7.9232 9.4210 7.0316 8.4709 10.3634
C 31 1.5385 7.8299 9.2175 6.7088 7.9695 9.9155
C 32 3.1016 8.8638 10.3891 8.0246 9.4696 11.3633
C 33 6.7422 1.0000 1.0001 1.7320 2.6457 3.0000
C 34 3.8497 9.1125 10.7111 8.4754 10.0458 11.8832
C 35 6.1903 1.7321 1.7320 1.0001 1.7321 2.6457
C 36 6.7498 2.6458 2.0000 1.7321 1.0000 1.7320
C 37 8.1902 2.6458 1.0000 3.0001 2.6458 1.7321
C 38 7.7421 3.0000 1.7320 2.6458 1.7321 1.0000
C 39 4.7827 10.0910 11.7006 9.4754 11.0379 12.8815
C 40 9.1902 3.4641 1.7320 4.0000 3.4641 2.0000
C 41 5.5744 10.4545 12.1119 10.0109 11.6653 13.4542
C 42 6.4905 11.4494 13.1101 11.0077 12.6489 14.4479
C 43 5.5875 9.8984 11.5894 9.6284 11.3757 13.0911
H 44 2.0790 5.0470 6.6084 4.4153 6.1405 7.8672
H 45 1.1587 6.7272 8.1974 5.7948 7.2584 9.1358
H 46 5.2121 2.7679 4.4922 3.6060 5.5850 6.6362
H 47 4.6277 4.7616 6.4936 5.1844 7.1745 8.4774
H 48 3.9755 5.1901 6.9121 5.3247 7.2733 8.7196
H 49 1.4155 5.0108 6.3251 3.8099 5.2074 7.0931
H 50 2.1828 4.2398 5.6129 3.1860 4.7713 6.5731
H 51 0.8743 6.3688 7.8136 5.3884 6.8382 8.7187
H 52 5.2049 3.2849 5.0048 4.0880 6.0770 7.1573
H 53 5.0650 4.0755 5.7994 4.7442 6.7437 7.9090
H 54 3.7155 6.2016 7.9079 6.1354 8.0194 9.5809
H 55 3.9009 7.0254 8.7269 6.8918 8.7390 10.3490
H 56 1.5689 7.0174 8.5228 6.1618 7.6631 9.5265
H 57 3.0282 3.4089 4.7244 2.2981 3.9763 5.7166
H 58 3.6619 2.9620 4.0874 1.5443 3.1819 4.9247
H 59 3.7405 7.6869 9.3615 7.3773 9.1456 10.8408
H 60 3.2670 7.9576 9.5845 7.4391 9.1043 10.8820
H 61 4.1679 4.7109 6.4383 4.9567 6.9294 8.3118
H 62 4.3669 5.5770 7.3068 5.8113 7.7712 9.1838
H 63 3.5482 5.7678 7.4704 5.6957 7.5873 9.1388
H 64 3.7049 5.2307 6.9425 5.2611 7.1885 8.6806
H 65 4.2656 5.9709 7.6972 6.1188 8.0578 9.5200
H 66 3.6910 6.4551 8.1570 6.3460 8.2123 9.7983
H 67 5.6962 0.9356 2.0805 1.0815 2.7875 3.7518
H 68 2.3163 4.2274 5.7045 3.4141 5.1204 6.8554
H 69 2.2435 4.2021 5.4944 2.9921 4.4868 6.3257
H 70 3.1164 3.3284 4.6317 2.2009 3.8861 5.6208
H 71 4.5336 2.2686 3.2318 0.6847 2.5353 4.1310
H 72 5.2541 1.5038 2.4816 0.5797 2.5041 3.7590
H 73 6.3797 0.9819 2.5786 2.7158 4.3893 4.9745
H 74 6.9620 1.7646 3.0996 3.5925 5.2246 5.6474
H 75 6.3965 2.1551 3.7162 3.6749 5.4864 6.1511
H 76 6.2930 2.9949 4.5908 4.3258 6.2200 6.9945
H 77 5.4173 2.9087 4.6184 3.8481 5.8181 6.8225
H 78 6.3648 2.2162 3.7859 3.7108 5.5336 6.2139
H 79 0.6200 6.2899 7.5047 4.9043 6.0045 7.9729
H 80 2.1232 8.4496 9.8308 7.3098 8.5264 10.4847
H 81 1.4168 7.8358 9.1441 6.5773 7.7075 9.6793
H 82 0.9973 7.2101 8.6052 6.1115 7.4225 9.3528
H 83 3.3397 9.3387 10.8276 8.4070 9.7691 11.6930
H 84 6.1275 0.8743 1.6200 1.2347 2.6008 3.3533
H 85 3.4277 8.4981 10.1039 7.8950 9.5004 11.3168
H 86 4.2247 9.1061 10.7434 8.6031 10.2497 12.0419
H 87 5.9074 2.2901 2.2900 0.8743 1.2347 2.6008
H 88 6.1359 2.6009 2.3716 1.2348 0.8743 2.2900
H 89 8.5154 2.6009 0.8743 3.3533 3.2380 2.2901
H 90 8.3582 3.3533 1.8396 3.2379 2.2901 0.8743
H 91 4.9404 10.5106 12.0916 9.8013 11.2959 13.1733
H 92 4.9129 2.6200 3.1408 0.6200 1.7733 3.5192
H 93 9.1050 3.7221 2.0295 3.9399 3.1022 1.4332
H 94 9.7757 4.0761 2.3451 4.5875 3.8917 2.1943
H 95 6.8946 4.0131 3.3532 2.6201 0.6200 1.7731
H 96 8.9845 4.3433 2.8291 4.0130 2.6200 0.6200
H 97 4.9711 9.3748 11.0535 9.0473 10.7763 12.5075
H 98 5.6846 9.5897 11.2977 9.4366 11.2370 12.8997
H 99 6.2045 10.4324 12.1333 10.2140 11.9771 13.6779
H 100 6.7453 11.4059 13.0894 11.0725 12.7707 14.5284
H 101 7.0700 12.0666 13.7292 11.6260 13.2601 15.0644
H 102 6.2869 11.5261 13.1601 10.9776 12.5567 14.3937
H 103 10.3441 4.2101 2.6200 5.1928 4.8708 3.3534
O 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
O 7 0.0000
C 8 8.3885 0.0000
C 9 9.3676 1.0000 0.0000
C 10 7.7497 1.0000 1.7320 0.0000
C 11 6.7147 1.7760 2.6902 1.0417 0.0000
C 12 9.7381 1.7320 0.9999 1.9999 3.0415 0.0000
C 13 6.3873 2.0693 3.0693 1.8002 1.0416 3.6765
C 14 8.1499 1.0416 1.7603 1.7760 2.0693 2.6797
C 15 8.1936 1.7320 1.9999 0.9999 1.7603 1.7320
C 16 9.1936 1.9999 1.7320 1.7320 2.6798 1.0000
C 17 7.1788 1.8002 2.7088 2.0694 1.8001 3.5321
C 18 10.1813 1.8228 0.9942 2.6956 3.5940 1.6117
C 19 5.3587 3.1543 4.1543 2.7996 1.8500 4.7386
C 20 10.7262 2.5576 1.6117 2.9792 4.0197 0.9942
C 21 6.1313 2.7597 3.5694 1.8378 1.0851 3.6913
C 22 10.9770 2.5962 1.6095 3.3000 4.2917 1.6095
C 23 8.8179 1.0001 1.2856 1.9696 2.5351 2.2770
C 24 9.4396 1.2857 1.0001 2.2771 3.0154 1.9696
C 25 4.5826 3.8083 4.7851 3.1971 2.1555 5.1969
C 26 7.1587 2.0281 2.6801 1.0282 1.0000 2.6826
C 27 5.0466 3.6508 4.5412 2.8242 1.8750 4.7501
C 28 4.7795 4.0528 5.0460 3.7844 2.8499 5.6915
C 29 5.7794 3.3127 4.2749 3.2555 2.4945 5.0198
C 30 11.4193 3.4782 2.5818 3.7443 4.7781 1.7764
C 31 11.2146 3.7900 3.0568 3.7927 4.7681 2.0846
C 32 12.3848 4.2882 3.3250 4.6689 5.7096 2.6708
C 33 3.0001 5.4922 6.4460 4.7829 3.7623 6.7563
C 34 12.6893 4.3730 3.3731 4.9431 5.9747 2.9906
C 35 3.6055 5.3875 6.2774 4.5545 3.6115 6.4423
C 36 3.4641 6.2679 7.1175 5.3856 4.4991 7.1938
C 37 1.7320 7.1991 8.1367 6.4445 5.4465 8.3839
C 38 2.6457 7.1194 8.0037 6.2768 5.3434 8.1329
C 39 13.6749 5.3305 4.3321 5.9341 6.9617 3.9901
C 40 1.0000 8.1379 9.0888 7.4111 6.4012 9.3639
C 41 14.0583 5.6699 4.6999 6.3913 7.3866 4.5531
C 42 15.0539 6.6662 5.6990 7.3911 8.3864 5.5415
C 43 13.5014 5.1567 4.2452 5.9754 6.9202 4.3086
H 44 8.5941 0.9341 1.0828 0.8500 1.8916 1.1499
H 45 10.1969 2.5326 1.8474 2.5932 3.6050 0.8501
H 46 6.2471 2.6030 3.5719 2.5670 1.8916 4.3075
H 47 8.2800 1.6387 2.2140 2.3901 2.5785 3.1851
H 48 8.7698 1.1174 1.4463 2.0634 2.5711 2.4379
H 49 8.3188 2.3451 2.5068 1.5967 2.2030 2.0295
H 50 7.6121 2.0295 2.5068 1.0812 1.4309 2.3451
H 51 9.8136 2.3715 1.8396 2.2900 3.2738 0.8743
H 52 6.7338 2.4124 3.3288 2.5786 2.0980 4.1438
H 53 7.5304 2.0981 2.8770 2.5712 2.4124 3.7896
H 54 9.7989 1.6048 1.1150 2.5790 3.3571 1.9965
H 55 10.6250 2.3524 1.6056 3.2737 4.1270 2.1922
H 56 10.5200 2.6317 1.8167 2.8395 3.8722 0.9014
H 57 6.7222 2.5126 3.2037 1.5216 1.1538 3.1963
H 58 6.0692 3.2627 3.9954 2.2912 1.6818 3.9855
H 59 11.2925 2.9160 1.9925 3.7237 4.6704 2.1908
H 60 11.5495 3.1878 2.1908 3.8334 4.8459 1.9925
H 61 8.2778 1.1766 1.8051 1.9596 2.2625 2.7544
H 62 9.1290 1.6200 1.7498 2.5824 3.0757 2.7465
H 63 9.3679 1.1767 0.9034 2.1652 2.9162 1.8844
H 64 8.8248 0.9034 1.1766 1.8845 2.4867 2.1651
H 65 9.5367 1.7500 1.6201 2.7467 3.3537 2.5824
H 66 10.0550 1.8051 1.1766 2.7545 3.5735 1.9594
H 67 4.0785 4.4372 5.3780 3.7022 2.6891 5.6723
H 68 7.7019 1.5150 2.0726 0.5640 1.1766 2.0783
H 69 7.4881 2.3900 2.8554 1.4299 1.6200 2.6319
H 70 6.6291 2.5884 3.2922 1.6017 1.1767 3.2928
H 71 5.2040 3.9040 4.7227 2.9915 2.1702 4.8036
H 72 4.4741 4.2630 5.1602 3.4442 2.4873 5.3639
H 73 4.2578 4.3304 5.3304 3.9253 2.9226 5.8931
H 74 4.4950 4.6309 5.6172 4.3984 3.4699 6.2897
H 75 5.2484 3.9077 4.8796 3.7787 2.9345 5.5999
H 76 6.1082 3.5516 4.4621 3.6489 2.9939 5.2826
H 77 6.3266 2.7289 3.6753 2.7725 2.1454 4.4505
H 78 5.3222 3.8558 4.8249 3.7421 2.9105 5.5522
H 79 9.4780 3.3532 3.1406 2.8291 3.5407 2.2900
H 80 11.8268 4.3577 3.5716 4.4040 5.3856 2.6324
H 81 11.1310 4.0955 3.4654 3.9516 4.8662 2.4673
H 82 10.6032 3.2414 2.5885 3.1847 4.1513 1.5906
H 83 12.8268 4.8434 3.8990 5.1588 6.1937 3.1783
H 84 3.6200 4.9093 5.8521 4.1757 3.1634 6.1424
H 85 12.0790 3.7532 2.7532 4.3375 5.3652 2.4086
H 86 12.7032 4.3243 3.3360 4.9987 6.0072 3.1377
H 87 4.0601 5.4151 6.2513 4.5195 3.6549 6.3196
H 88 4.0130 5.7639 6.5845 4.8544 4.0117 6.6205
H 89 1.2346 7.3169 8.2790 6.6226 5.5999 8.5945
H 90 2.2146 7.6654 8.5657 6.8444 5.8914 8.7219
H 91 14.0764 5.7865 4.7869 6.3268 7.3640 4.3462
H 92 5.0105 4.6414 5.4127 3.6948 2.9440 5.4002
H 93 1.5967 8.2564 9.1830 7.4779 6.4946 9.3935
H 94 1.0812 8.7578 9.7079 8.0278 7.0197 9.9765
H 95 4.4726 7.0095 7.7534 6.0513 5.3120 7.6539
H 96 2.7430 8.5229 9.3939 7.6634 6.7474 9.4836
H 97 12.9803 4.6086 3.6738 5.3980 6.3597 3.6952
H 98 13.1822 4.9143 4.0624 5.7896 6.6899 4.2690
H 99 14.0304 5.7195 4.8284 6.5604 7.4900 4.9236
H 100 15.0106 6.6461 5.7093 7.4289 8.3970 5.6603
H 101 15.6715 7.2845 6.3186 8.0110 9.0063 6.1562
H 102 15.1227 6.7436 5.7559 7.4052 8.4216 5.4907
H 103 0.6200 8.9955 9.9772 8.3658 7.3297 10.3556
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 1.8001 0.0000
C 15 2.7087 2.6901 0.0000
C 16 3.5321 3.0414 1.0000 0.0000
C 17 1.0416 1.0417 3.0692 3.6766 0.0000
C 18 3.8053 2.1808 2.9792 2.5576 3.2207 0.0000
C 19 1.0850 2.7917 3.6102 4.5102 1.8377 4.8738
C 20 4.5907 3.3656 2.6956 1.8228 4.3178 1.6095
C 21 1.8500 3.1542 2.0647 3.0638 2.7996 4.5297
C 22 4.6549 3.1355 3.3000 2.5962 4.1648 0.9941
C 23 2.4432 0.6845 2.7224 2.8397 1.7234 1.5139
C 24 3.0535 1.3354 2.8398 2.7224 2.3759 0.8764
C 25 1.8751 3.6752 3.7858 4.7671 2.8242 5.6126
C 26 2.0417 2.7062 1.0349 2.0348 2.7114 3.6684
C 27 2.1555 3.8199 3.1492 4.1486 3.1970 5.4655
C 28 2.0151 3.5323 4.6101 5.5036 2.5005 5.6893
C 29 1.4784 2.6460 4.1859 4.9822 1.6054 4.8260
C 30 5.4527 4.3421 3.2418 2.2533 5.2660 2.5788
C 31 5.5836 4.7635 3.0636 2.0895 5.5816 3.3236
C 32 6.3203 5.0539 4.2280 3.2470 6.0328 3.0518
C 33 3.6071 5.4072 5.1936 6.1935 4.5390 7.3101
C 34 6.4423 4.9704 4.6905 3.7756 5.9976 2.8139
C 35 3.7393 5.4938 4.7793 5.7638 4.7549 7.2037
C 36 4.7134 6.4435 5.4860 6.4396 5.7381 8.0679
C 37 5.3392 7.1393 6.7540 7.7457 6.2634 9.0208
C 38 5.4293 7.2050 6.4407 7.4064 6.4215 8.9348
C 39 7.3971 5.8646 5.6892 4.7666 6.9018 3.6853
C 40 6.2265 8.0226 7.7461 8.7397 7.1092 9.9556
C 41 7.6989 6.0461 6.2842 5.4251 7.0860 3.8968
C 42 8.6884 7.0175 7.2703 6.3951 8.0546 4.8836
C 43 7.1145 5.3879 6.0206 5.2609 6.4128 3.3356
H 44 2.5750 1.9719 0.9340 1.0827 2.6052 2.0748
H 45 4.3617 3.5147 2.0085 1.0164 4.3245 2.3142
H 46 0.8500 1.9908 3.5194 4.2859 0.9572 4.1586
H 47 2.0980 0.6200 3.3100 3.6294 1.1173 2.4068
H 48 2.4123 0.6199 2.8477 2.9920 1.6387 1.6329
H 49 3.2097 3.3102 0.6201 1.0813 3.6572 3.4521
H 50 2.4601 2.8551 0.6200 1.5967 3.0207 3.5000
H 51 4.0824 3.3916 1.6200 0.6201 4.1306 2.4695
H 52 1.1173 1.6388 3.5692 4.2427 0.6200 3.8181
H 53 1.6387 1.1174 3.5630 4.0706 0.6200 3.2039
H 54 3.4130 1.6840 3.0650 2.8393 2.7209 0.6200
H 55 4.2379 2.5111 3.5979 3.1606 3.5442 0.6199
H 56 4.5627 3.5554 2.3611 1.3963 4.4311 2.0950
H 57 2.1343 3.0992 1.5058 2.4936 2.9529 4.1897
H 58 2.4640 3.7409 2.2740 3.2386 3.4193 4.9772
H 59 4.9199 3.2734 3.8334 3.1878 4.3151 1.1148
H 60 5.2539 3.7553 3.7237 2.9160 4.7835 1.6056
H 61 1.9553 0.1954 2.8581 3.1690 1.1252 2.1338
H 62 2.8319 1.0444 3.3392 3.4041 1.9511 1.6301
H 63 2.9806 1.2915 2.7245 2.6181 2.3331 0.8939
H 64 2.4420 0.7234 2.6181 2.7245 1.7648 1.4580
H 65 3.2044 1.4043 3.4042 3.3393 2.3664 1.2791
H 66 3.6677 1.9523 3.1690 2.8580 2.9906 0.4234
H 67 2.6426 4.4283 4.1182 5.1180 3.6351 6.2592
H 68 2.1337 2.3401 0.5843 1.5303 2.5714 3.0650
H 69 2.6617 3.1959 0.9046 1.8054 3.3022 3.8467
H 70 2.1338 3.1528 1.6029 2.5900 2.9765 4.2766
H 71 2.6563 4.2107 3.1177 4.0967 3.6891 5.6831
H 72 2.6638 4.3869 3.7426 4.7393 3.6971 6.0806
H 73 2.2613 3.9323 4.6609 5.6022 2.9320 6.0436
H 74 2.6178 4.0479 5.2300 6.1206 3.0066 6.2221
H 75 1.9788 3.2657 4.6719 5.5106 2.2246 5.4452
H 76 1.9533 2.7414 4.6162 5.3484 1.7567 4.8999
H 77 1.1066 2.0267 3.7398 4.4774 0.9874 4.2071
H 78 1.9434 3.2031 4.6422 5.4738 2.1627 5.3833
H 79 4.5333 4.3864 1.8397 1.4158 4.8914 3.9013
H 80 6.1900 5.3070 3.6835 2.7084 6.1558 3.7199
H 81 5.7511 5.1064 3.1135 2.2203 5.8551 3.8440
H 82 4.9804 4.2411 2.4438 1.4716 5.0184 3.0039
H 83 6.8513 5.6421 4.6381 3.6408 6.6071 3.6682
H 84 3.0844 4.8784 4.5736 5.5736 4.0564 6.7307
H 85 5.8225 4.3592 4.1273 3.2448 5.3831 2.2175
H 86 6.3796 4.8038 4.8686 4.0165 5.8439 2.6232
H 87 3.9483 5.6365 4.6134 5.5713 4.9856 7.2070
H 88 4.3264 6.0066 4.9031 5.8458 5.3645 7.5469
H 89 5.3768 7.1686 7.0130 8.0117 6.2443 9.1289
H 90 5.9148 7.7046 7.0389 8.0099 6.8842 9.4854
H 91 7.8556 6.3785 6.0002 5.0431 7.4091 4.2099
H 92 3.4564 4.9996 3.6764 4.6121 4.4906 6.3890
H 93 6.4176 8.2174 7.7350 8.7172 7.3446 10.0791
H 94 6.8441 8.6393 8.3506 9.3422 7.7205 10.5756
H 95 5.7373 7.3563 5.9233 6.7873 6.7788 8.7380
H 96 6.8438 8.6208 7.7731 8.7193 7.8312 10.3339
H 97 6.6003 4.9089 5.4126 4.6427 5.9444 2.7991
H 98 6.8008 5.0365 5.9364 5.2529 6.0409 3.1005
H 99 7.6443 5.8932 6.6307 5.8795 6.9050 3.8969
H 100 8.6258 6.9072 7.3913 6.5618 7.9328 4.8327
H 101 9.3030 7.6234 7.8835 7.0008 8.6586 5.4978
H 102 8.7944 7.1798 7.2010 6.2856 8.2214 5.0113
H 103 6.9846 8.7378 8.8136 9.8136 7.7571 10.7834
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 5.6672 0.0000
C 21 2.1555 4.6844 0.0000
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------------------------------------------------------------------
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------------------------------------------------------------------
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------------------------------------------------------------------
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------------------------------------------------------------------
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H 85 H 86 H 87 H 88 H 89 H 90
------------------------------------------------------------------
H 85 0.0000
H 86 0.7970 0.0000
H 87 8.7280 9.4463 0.0000
H 88 9.0269 9.7536 0.3801 0.0000
H 89 10.9600 11.6064 2.8315 2.8059 0.0000
H 90 11.1280 11.8269 2.4521 2.2399 1.4158 0.0000
H 91 2.0355 1.6621 10.6101 10.8888 12.9401 13.0390
H 92 7.8032 8.5367 1.0001 1.2348 3.7760 3.4457
H 93 11.7922 12.4748 3.2031 3.0231 1.2868 0.8135
H 94 12.3609 13.0240 3.9061 3.7598 1.4766 1.6022
H 95 10.0270 10.7845 1.8397 1.4674 3.4457 2.2900
H 96 11.8919 12.6102 3.1643 2.8735 2.2900 1.0000
H 97 1.5992 0.8859 9.9067 10.2301 11.9244 12.2392
H 98 2.4188 1.7577 10.3062 10.6438 12.1720 12.5792
H 99 2.8003 2.0229 11.0793 11.4098 13.0070 13.3811
H 100 3.3355 2.5475 11.9279 12.2462 13.9609 14.2727
H 101 3.7599 3.0232 12.4694 12.7755 14.5967 14.8475
H 102 3.0828 2.4200 11.8085 12.1038 14.0215 14.2108
H 103 12.6929 13.3132 4.6468 4.5801 1.8397 2.6458
H 91 H 92 H 93 H 94 H 95 H 96
------------------------------------------------------------------
H 91 0.0000
H 92 9.6553 0.0000
H 93 13.7274 4.2030 0.0000
H 94 14.3209 4.9034 0.7970 0.0000
H 95 11.7898 2.3717 3.0689 3.8653 0.0000
H 96 13.7623 4.1077 1.1540 1.7991 2.3715 0.0000
H 97 2.1343 9.0337 12.8542 13.3662 11.3305 13.0597
H 98 2.8736 9.4748 13.1588 13.6316 11.8082 13.4338
H 99 2.5890 10.2250 13.9750 14.4617 12.5381 14.2210
H 100 2.3470 11.0409 14.8915 15.4040 13.3142 15.0856
H 101 2.2901 11.5564 15.4889 16.0258 13.7863 15.6334
H 102 1.4245 10.8769 14.8723 15.4330 13.0698 14.9716
H 103 14.6926 5.6084 1.9204 1.2047 4.9340 3.0000
H 97 H 98 H 99 H 100 H 101 H 102
------------------------------------------------------------------
H 97 0.0000
H 98 0.8768 0.0000
H 99 1.2400 0.8769 0.0000
H 100 2.0380 1.9721 1.1121 0.0000
H 101 2.7145 2.8059 1.9721 0.8768 0.0000
H 102 2.3521 2.7145 2.0379 1.2400 0.8768 0.0000
H 103 13.5819 13.7730 14.6241 15.6101 16.2764 15.7330
H 103
-----------
H 103 0.0000
ATOMIC CHARGES
O 1 -0.3914656661
O 2 -0.3448915620
O 3 -0.3405231338
O 4 -0.3841039501
O 5 -0.3864008834
O 6 -0.3864882690
O 7 -0.3923661820
C 8 -0.0228990432
C 9 -0.0206766045
C 10 -0.0271088581
C 11 -0.0251664778
C 12 -0.0025728290
C 13 -0.0278349458
C 14 -0.0465575867
C 15 -0.0227030880
C 16 0.0593978931
C 17 -0.0486183675
C 18 -0.0462150994
C 19 -0.0052295637
C 20 -0.0144515457
C 21 -0.0447194822
C 22 -0.0456480225
C 23 -0.0587820543
C 24 -0.0587016684
C 25 0.0671742594
C 26 -0.0590176711
C 27 -0.0254703566
C 28 -0.0571810219
C 29 -0.0571810219
C 30 -0.0727941755
C 31 -0.0435047661
C 32 -0.0810135134
C 33 0.1882293015
C 34 -0.0160574311
C 35 0.1341214310
C 36 0.1140614559
C 37 0.1130051273
C 38 0.1118957571
C 39 -0.0815486969
C 40 0.0730151421
C 41 -0.0793258328
C 42 -0.0440401459
C 43 -0.0440401459
H 44 0.0312352535
H 45 0.0336848596
H 46 0.0312101930
H 47 0.0270865252
H 48 0.0270865252
H 49 0.0293139716
H 50 0.0293139716
H 51 0.0596282295
H 52 0.0268459257
H 53 0.0268459257
H 54 0.0270965231
H 55 0.0270965231
H 56 0.0349170945
H 57 0.0271490310
H 58 0.0271490310
H 59 0.0271242223
H 60 0.0271242223
H 61 0.0235329983
H 62 0.0235329983
H 63 0.0235329983
H 64 0.0235340282
H 65 0.0235340282
H 66 0.0235340282
H 67 0.0602243388
H 68 0.0235246195
H 69 0.0235246195
H 70 0.0235246195
H 71 0.0290466184
H 72 0.0290466184
H 73 0.0235873613
H 74 0.0235873613
H 75 0.0235873613
H 76 0.0235873613
H 77 0.0235873613
H 78 0.0235873613
H 79 0.2097888031
H 80 0.0274446745
H 81 0.0274446745
H 82 0.0274446745
H 83 0.0574700552
H 84 0.0937497551
H 85 0.0349778853
H 86 0.0349778853
H 87 0.0670952741
H 88 0.0647581102
H 89 0.0646676548
H 90 0.0646728421
H 91 0.0574526263
H 92 0.2101104719
H 93 0.0583701609
H 94 0.0583701609
H 95 0.2100050343
H 96 0.2100035480
H 97 0.0274270440
H 98 0.0274270440
H 99 0.0274270440
H 100 0.0274270440
H 101 0.0274270440
H 102 0.0274270440
H 103 0.2095080306
BOND ANGLES
51 16 1 HC C3 O3 60.003
16 1 79 C3 O3 HO 120.002
35 33 2 C3 C3 O3 120.006
33 2 25 C3 O3 C3 119.994
84 33 2 HC C3 O3 60.002
33 2 25 C3 O3 C3 119.994
37 3 33 C3 O3 C3 120.001
3 33 2 O3 C3 O3 119.996
3 33 35 O3 C3 C3 119.997
3 33 84 O3 C3 HC 179.974
33 3 37 C3 O3 C3 120.001
3 37 38 O3 C3 C3 119.995
3 37 40 O3 C3 C3 120.004
3 37 89 O3 C3 HC 60.003
36 35 4 C3 C3 O3 119.996
35 4 92 C3 O3 HO 120.001
87 35 4 HC C3 O3 59.999
35 4 92 C3 O3 HO 120.001
38 36 5 C3 C3 O3 120.006
36 5 95 C3 O3 HO 119.989
88 36 5 HC C3 O3 59.998
36 5 95 C3 O3 HO 119.989
90 38 6 HC C3 O3 60.002
38 6 96 C3 O3 HO 119.990
103 7 40 HO O3 C3 120.010
7 40 93 O3 C3 HC 159.997
7 40 94 O3 C3 HC 79.998
40 7 103 C3 O3 HO 120.010
10 8 9 C3 C3 C3 119.999
8 9 12 C3 C3 C3 120.001
8 9 18 C3 C3 C3 132.146
8 9 24 C3 C3 C3 80.009
14 8 9 C3 C3 C3 119.115
8 9 12 C3 C3 C3 120.001
8 9 18 C3 C3 C3 132.146
8 9 24 C3 C3 C3 80.009
23 8 9 C3 C3 C3 80.002
8 9 12 C3 C3 C3 120.001
8 9 18 C3 C3 C3 132.146
8 9 24 C3 C3 C3 80.009
9 8 10 C3 C3 C3 119.999
8 10 11 C3 C3 C3 120.880
8 10 15 C3 C3 C3 120.001
8 10 44 C3 C3 HC 60.001
14 8 10 C3 C3 C3 120.886
8 10 11 C3 C3 C3 120.880
8 10 15 C3 C3 C3 120.001
8 10 44 C3 C3 HC 60.001
23 8 10 C3 C3 C3 159.999
8 10 11 C3 C3 C3 120.880
8 10 15 C3 C3 C3 120.001
8 10 44 C3 C3 HC 60.001
9 8 14 C3 C3 C3 119.115
8 14 17 C3 C3 C3 119.556
8 14 47 C3 C3 HC 160.299
8 14 48 C3 C3 HC 80.158
10 8 14 C3 C3 C3 120.886
8 14 17 C3 C3 C3 119.556
8 14 47 C3 C3 HC 160.299
8 14 48 C3 C3 HC 80.158
23 8 14 C3 C3 C3 39.113
8 14 17 C3 C3 C3 119.556
8 14 47 C3 C3 HC 160.299
8 14 48 C3 C3 HC 80.158
9 8 23 C3 C3 C3 80.002
8 23 61 C3 C3 HC 90.002
8 23 62 C3 C3 HC 179.974
8 23 63 C3 C3 HC 90.004
10 8 23 C3 C3 C3 159.999
8 23 61 C3 C3 HC 90.002
8 23 62 C3 C3 HC 179.974
8 23 63 C3 C3 HC 90.004
14 8 23 C3 C3 C3 39.113
8 23 61 C3 C3 HC 90.002
8 23 62 C3 C3 HC 179.974
8 23 63 C3 C3 HC 90.004
18 9 12 C3 C3 C3 107.854
9 12 16 C3 C3 C3 120.001
9 12 20 C3 C3 C3 107.854
9 12 45 C3 C3 HC 173.923
24 9 12 C3 C3 C3 159.990
9 12 16 C3 C3 C3 120.001
9 12 20 C3 C3 C3 107.854
9 12 45 C3 C3 HC 173.923
12 9 18 C3 C3 C3 107.854
9 18 22 C3 C3 C3 108.094
9 18 54 C3 C3 HC 83.963
9 18 55 C3 C3 HC 167.934
24 9 18 C3 C3 C3 52.137
9 18 22 C3 C3 C3 108.094
9 18 54 C3 C3 HC 83.963
9 18 55 C3 C3 HC 167.934
12 9 24 C3 C3 C3 159.990
9 24 64 C3 C3 HC 89.995
9 24 65 C3 C3 HC 179.974
9 24 66 C3 C3 HC 90.002
18 9 24 C3 C3 C3 52.137
9 24 64 C3 C3 HC 89.995
9 24 65 C3 C3 HC 179.974
9 24 66 C3 C3 HC 90.002
15 10 11 C3 C3 C3 119.119
10 11 13 C3 C3 C3 119.559
10 11 21 C3 C3 C3 119.557
10 11 26 C3 C3 C3 60.440
44 10 11 HC C3 C3 179.119
10 11 13 C3 C3 C3 119.559
10 11 21 C3 C3 C3 119.557
10 11 26 C3 C3 C3 60.440
11 10 15 C3 C3 C3 119.119
10 15 16 C3 C3 C3 120.001
10 15 49 C3 C3 HC 159.999
10 15 50 C3 C3 HC 80.006
44 10 15 HC C3 C3 59.999
10 15 16 C3 C3 C3 120.001
10 15 49 C3 C3 HC 159.999
10 15 50 C3 C3 HC 80.006
11 10 44 C3 C3 HC 179.119
15 10 44 C3 C3 HC 59.999
21 11 13 C3 C3 C3 120.884
11 13 17 C3 C3 C3 119.561
11 13 19 C3 C3 C3 120.879
11 13 46 C3 C3 HC 179.344
26 11 13 C3 C3 C3 179.974
11 13 17 C3 C3 C3 119.561
11 13 19 C3 C3 C3 120.879
11 13 46 C3 C3 HC 179.344
13 11 21 C3 C3 C3 120.884
11 21 27 C3 C3 C3 119.555
11 21 57 C3 C3 HC 80.137
11 21 58 C3 C3 HC 160.294
26 11 21 C3 C3 C3 59.117
11 21 27 C3 C3 C3 119.555
11 21 57 C3 C3 HC 80.137
11 21 58 C3 C3 HC 160.294
13 11 26 C3 C3 C3 179.974
11 26 68 C3 C3 HC 89.998
11 26 69 C3 C3 HC 179.974
11 26 70 C3 C3 HC 90.002
21 11 26 C3 C3 C3 59.117
11 26 68 C3 C3 HC 89.998
11 26 69 C3 C3 HC 179.974
11 26 70 C3 C3 HC 90.002
20 12 16 C3 C3 C3 132.146
12 16 1 C3 C3 O3 120.001
12 16 51 C3 C3 HC 59.998
45 12 16 HC C3 C3 66.077
12 16 1 C3 C3 O3 120.001
12 16 51 C3 C3 HC 59.998
16 12 20 C3 C3 C3 132.146
12 20 22 C3 C3 C3 108.098
12 20 30 C3 C3 C2 125.950
12 20 56 C3 C3 HC 62.971
45 12 20 HC C3 C3 66.069
12 20 22 C3 C3 C3 108.098
12 20 30 C3 C3 C2 125.950
12 20 56 C3 C3 HC 62.971
16 12 45 C3 C3 HC 66.077
20 12 45 C3 C3 HC 66.069
19 13 17 C3 C3 C3 119.560
13 17 52 C3 C3 HC 80.151
13 17 53 C3 C3 HC 160.298
46 13 17 HC C3 C3 59.783
13 17 52 C3 C3 HC 80.151
13 17 53 C3 C3 HC 160.298
17 13 19 C3 C3 C3 119.560
13 19 25 C3 C3 C3 119.561
13 19 28 C3 C3 C3 150.213
13 19 29 C3 C3 C3 90.215
46 13 19 HC C3 C3 59.777
13 19 25 C3 C3 C3 119.561
13 19 28 C3 C3 C3 150.213
13 19 29 C3 C3 C3 90.215
17 13 46 C3 C3 HC 59.783
19 13 46 C3 C3 HC 59.777
47 14 17 HC C3 C3 80.144
14 17 52 C3 C3 HC 160.293
14 17 53 C3 C3 HC 80.146
48 14 17 HC C3 C3 160.286
14 17 52 C3 C3 HC 160.293
14 17 53 C3 C3 HC 80.146
17 14 47 C3 C3 HC 80.144
48 14 47 HC C3 HC 80.142
17 14 48 C3 C3 HC 160.286
47 14 48 HC C3 HC 80.142
49 15 16 HC C3 C3 80.001
15 16 1 C3 C3 O3 120.001
15 16 51 C3 C3 HC 179.974
50 15 16 HC C3 C3 159.993
15 16 1 C3 C3 O3 120.001
15 16 51 C3 C3 HC 179.974
16 15 49 C3 C3 HC 80.001
50 15 49 HC C3 HC 79.993
16 15 50 C3 C3 HC 159.993
49 15 50 HC C3 HC 79.993
1 16 51 O3 C3 HC 60.003
53 17 52 HC C3 HC 80.147
52 17 53 HC C3 HC 80.147
54 18 22 HC C3 C3 167.943
18 22 59 C3 C3 HC 83.955
18 22 60 C3 C3 HC 167.934
55 18 22 HC C3 C3 83.971
18 22 59 C3 C3 HC 83.955
18 22 60 C3 C3 HC 167.934
22 18 54 C3 C3 HC 167.943
55 18 54 HC C3 HC 83.971
22 18 55 C3 C3 HC 83.971
54 18 55 HC C3 HC 83.971
28 19 25 C3 C3 C3 90.226
19 25 27 C3 C3 C3 119.557
19 25 67 C3 C3 HC 179.671
29 19 25 C3 C3 C3 150.225
19 25 27 C3 C3 C3 119.557
19 25 67 C3 C3 HC 179.671
25 19 28 C3 C3 C3 90.226
19 28 73 C3 C3 HC 89.993
19 28 74 C3 C3 HC 179.974
19 28 78 C3 C3 HC 90.003
29 19 28 C3 C3 C3 59.999
19 28 73 C3 C3 HC 89.993
19 28 74 C3 C3 HC 179.974
19 28 78 C3 C3 HC 90.003
25 19 29 C3 C3 C3 150.225
19 29 75 C3 C3 HC 89.997
19 29 76 C3 C3 HC 179.974
19 29 77 C3 C3 HC 89.999
28 19 29 C3 C3 C3 59.999
19 29 75 C3 C3 HC 89.997
19 29 76 C3 C3 HC 179.974
19 29 77 C3 C3 HC 89.999
30 20 22 C2 C3 C3 125.953
20 22 59 C3 C3 HC 167.944
20 22 60 C3 C3 HC 83.965
56 20 22 HC C3 C3 171.069
20 22 59 C3 C3 HC 167.944
20 22 60 C3 C3 HC 83.965
22 20 30 C3 C3 C2 125.953
20 30 31 C3 C2 C3 120.005
20 30 32 C3 C2 C2 119.996
56 20 30 HC C3 C2 62.978
20 30 31 C3 C2 C3 120.005
20 30 32 C3 C2 C2 119.996
22 20 56 C3 C3 HC 171.069
30 20 56 C2 C3 HC 62.978
57 21 27 HC C3 C3 160.309
21 27 71 C3 C3 HC 80.147
21 27 72 C3 C3 HC 160.282
58 21 27 HC C3 C3 80.151
21 27 71 C3 C3 HC 80.147
21 27 72 C3 C3 HC 160.282
27 21 57 C3 C3 HC 160.309
58 21 57 HC C3 HC 80.158
27 21 58 C3 C3 HC 80.151
57 21 58 HC C3 HC 80.158
60 22 59 HC C3 HC 83.979
59 22 60 HC C3 HC 83.979
62 23 61 HC C3 HC 90.000
63 23 61 HC C3 HC 179.974
61 23 62 HC C3 HC 90.000
63 23 62 HC C3 HC 89.994
61 23 63 HC C3 HC 179.974
62 23 63 HC C3 HC 89.994
65 24 64 HC C3 HC 90.000
66 24 64 HC C3 HC 179.974
64 24 65 HC C3 HC 90.000
66 24 65 HC C3 HC 90.003
64 24 66 HC C3 HC 179.974
65 24 66 HC C3 HC 90.003
67 25 27 HC C3 C3 60.113
25 27 71 C3 C3 HC 160.289
25 27 72 C3 C3 HC 80.153
27 25 67 C3 C3 HC 60.113
69 26 68 HC C3 HC 90.000
70 26 68 HC C3 HC 179.974
68 26 69 HC C3 HC 90.000
70 26 69 HC C3 HC 90.000
68 26 70 HC C3 HC 179.974
69 26 70 HC C3 HC 90.000
72 27 71 HC C3 HC 80.135
71 27 72 HC C3 HC 80.135
74 28 73 HC C3 HC 89.995
78 28 73 HC C3 HC 179.974
73 28 74 HC C3 HC 89.995
78 28 74 HC C3 HC 90.008
73 28 78 HC C3 HC 179.974
74 28 78 HC C3 HC 90.008
76 29 75 HC C3 HC 89.992
77 29 75 HC C3 HC 179.974
75 29 76 HC C3 HC 89.992
77 29 76 HC C3 HC 90.013
75 29 77 HC C3 HC 179.974
76 29 77 HC C3 HC 90.013
32 30 31 C2 C2 C3 119.999
30 31 80 C2 C3 HC 90.008
30 31 81 C2 C3 HC 179.974
30 31 82 C2 C3 HC 89.998
31 30 32 C3 C2 C2 119.999
30 32 34 C2 C2 C3 120.003
30 32 83 C2 C2 HC 119.996
81 31 80 HC C3 HC 89.994
82 31 80 HC C3 HC 179.974
80 31 81 HC C3 HC 89.994
82 31 81 HC C3 HC 90.000
80 31 82 HC C3 HC 179.974
81 31 82 HC C3 HC 90.000
83 32 34 HC C2 C3 120.001
32 34 39 C2 C3 C2 120.003
32 34 85 C2 C3 HC 79.992
32 34 86 C2 C3 HC 159.994
34 32 83 C3 C2 HC 120.001
2 33 35 O3 C3 C3 120.006
33 35 4 C3 C3 O3 119.997
33 35 36 C3 C3 C3 120.006
33 35 87 C3 C3 HC 179.974
84 33 35 HC C3 C3 60.004
33 35 4 C3 C3 O3 119.997
33 35 36 C3 C3 C3 120.006
33 35 87 C3 C3 HC 179.974
2 33 84 O3 C3 HC 60.002
35 33 84 C3 C3 HC 60.004
85 34 39 HC C3 C2 160.004
34 39 41 C3 C2 C2 119.999
34 39 91 C3 C2 HC 119.996
86 34 39 HC C3 C2 80.002
34 39 41 C3 C2 C2 119.999
34 39 91 C3 C2 HC 119.996
39 34 85 C2 C3 HC 160.004
86 34 85 HC C3 HC 80.002
39 34 86 C2 C3 HC 80.002
85 34 86 HC C3 HC 80.002
4 35 36 O3 C3 C3 119.996
35 36 5 C3 C3 O3 120.000
35 36 38 C3 C3 C3 119.994
35 36 88 C3 C3 HC 60.002
87 35 36 HC C3 C3 59.998
35 36 5 C3 C3 O3 120.000
35 36 38 C3 C3 C3 119.994
35 36 88 C3 C3 HC 60.002
4 35 87 O3 C3 HC 59.999
36 35 87 C3 C3 HC 59.998
5 36 38 O3 C3 C3 120.006
36 38 6 C3 C3 O3 119.994
36 38 90 C3 C3 HC 179.974
88 36 38 HC C3 C3 179.974
36 38 6 C3 C3 O3 119.994
36 38 90 C3 C3 HC 179.974
5 36 88 O3 C3 HC 59.998
38 36 88 C3 C3 HC 179.974
40 37 38 C3 C3 C3 120.001
37 38 6 C3 C3 O3 120.000
37 38 90 C3 C3 HC 59.998
89 37 38 HC C3 C3 179.974
37 38 6 C3 C3 O3 120.000
37 38 90 C3 C3 HC 59.998
38 37 40 C3 C3 C3 120.001
37 40 93 C3 C3 HC 80.002
37 40 94 C3 C3 HC 160.001
89 37 40 HC C3 C3 60.001
37 40 93 C3 C3 HC 80.002
37 40 94 C3 C3 HC 160.001
38 37 89 C3 C3 HC 179.974
40 37 89 C3 C3 HC 60.001
6 38 90 O3 C3 HC 60.002
91 39 41 HC C2 C2 120.005
39 41 42 C2 C2 C3 119.994
39 41 43 C2 C2 C3 120.005
41 39 91 C2 C2 HC 120.005
94 40 93 HC C3 HC 79.999
93 40 94 HC C3 HC 79.999
43 41 42 C3 C2 C3 120.002
41 42 100 C2 C3 HC 89.999
41 42 101 C2 C3 HC 179.974
41 42 102 C2 C3 HC 90.008
42 41 43 C3 C2 C3 120.002
41 43 97 C2 C3 HC 90.000
41 43 98 C2 C3 HC 179.974
41 43 99 C2 C3 HC 90.003
101 42 100 HC C3 HC 89.991
102 42 100 HC C3 HC 179.974
100 42 101 HC C3 HC 89.991
102 42 101 HC C3 HC 90.002
100 42 102 HC C3 HC 179.974
101 42 102 HC C3 HC 90.002
98 43 97 HC C3 HC 89.988
99 43 97 HC C3 HC 179.974
97 43 98 HC C3 HC 89.988
99 43 98 HC C3 HC 90.009
97 43 99 HC C3 HC 179.974
98 43 99 HC C3 HC 90.009
TORSION ANGLES
12 16 1 79 179.974
15 16 1 79 0.026
51 16 1 79 179.974
33 2 25 19 179.974
33 2 25 27 0.026
33 2 25 67 0.026
3 33 2 25 179.974
35 33 2 25 0.026
84 33 2 25 0.026
37 3 33 2 179.974
37 3 33 35 0.026
37 3 33 84 179.974
33 3 37 38 0.026
33 3 37 40 179.974
33 3 37 89 179.974
33 35 4 92 179.974
36 35 4 92 0.026
87 35 4 92 0.026
35 36 5 95 179.974
38 36 5 95 0.026
88 36 5 95 179.974
36 38 6 96 179.974
37 38 6 96 0.026
90 38 6 96 0.026
103 7 40 37 179.974
103 7 40 93 0.026
103 7 40 94 0.026
10 8 9 12 0.026
10 8 9 18 179.974
10 8 9 24 179.974
14 8 9 12 179.974
14 8 9 18 0.026
14 8 9 24 0.026
23 8 9 12 179.974
23 8 9 18 0.026
23 8 9 24 0.026
9 8 10 11 179.974
9 8 10 15 0.026
9 8 10 44 0.026
14 8 10 11 0.026
14 8 10 15 179.974
14 8 10 44 179.974
23 8 10 11 0.026
23 8 10 15 179.974
23 8 10 44 179.974
9 8 14 17 179.974
9 8 14 47 0.026
9 8 14 48 0.026
10 8 14 17 0.026
10 8 14 47 179.974
10 8 14 48 179.974
23 8 14 17 179.974
23 8 14 47 0.026
23 8 14 48 0.026
9 8 23 61 179.974
9 8 23 62 0.026
9 8 23 63 0.026
10 8 23 61 0.026
10 8 23 62 179.974
10 8 23 63 179.974
14 8 23 61 0.026
14 8 23 62 179.974
14 8 23 63 179.974
8 9 12 16 0.026
8 9 12 20 179.974
8 9 12 45 179.974
18 9 12 16 179.974
18 9 12 20 0.026
18 9 12 45 0.026
24 9 12 16 179.974
24 9 12 20 0.026
24 9 12 45 0.026
8 9 18 22 179.974
8 9 18 54 0.026
8 9 18 55 0.026
12 9 18 22 0.026
12 9 18 54 179.974
12 9 18 55 179.974
24 9 18 22 179.974
24 9 18 54 0.026
24 9 18 55 0.026
8 9 24 64 0.026
8 9 24 65 0.026
8 9 24 66 179.974
12 9 24 64 179.974
12 9 24 65 179.974
12 9 24 66 0.026
18 9 24 64 179.974
18 9 24 65 179.974
18 9 24 66 0.026
8 10 11 13 0.026
8 10 11 21 179.974
8 10 11 26 179.974
15 10 11 13 179.974
15 10 11 21 0.026
15 10 11 26 0.026
44 10 11 13 179.974
44 10 11 21 0.026
44 10 11 26 0.026
8 10 15 16 0.026
8 10 15 49 179.974
8 10 15 50 179.974
11 10 15 16 179.974
11 10 15 49 0.026
11 10 15 50 0.026
44 10 15 16 0.026
44 10 15 49 179.974
44 10 15 50 179.974
10 11 13 17 0.026
10 11 13 19 179.974
10 11 13 46 0.026
21 11 13 17 179.974
21 11 13 19 0.026
21 11 13 46 179.974
26 11 13 17 0.026
26 11 13 19 179.974
26 11 13 46 0.026
10 11 21 27 179.974
10 11 21 57 0.026
10 11 21 58 0.026
13 11 21 27 0.026
13 11 21 57 179.974
13 11 21 58 179.974
26 11 21 27 179.974
26 11 21 57 0.026
26 11 21 58 0.026
10 11 26 68 0.026
10 11 26 69 0.026
10 11 26 70 179.974
13 11 26 68 0.026
13 11 26 69 0.026
13 11 26 70 179.974
21 11 26 68 179.974
21 11 26 69 179.974
21 11 26 70 0.026
9 12 16 1 179.974
9 12 16 15 0.026
9 12 16 51 179.974
20 12 16 1 0.026
20 12 16 15 179.974
20 12 16 51 0.026
45 12 16 1 0.026
45 12 16 15 179.974
45 12 16 51 0.026
9 12 20 22 0.026
9 12 20 30 179.974
9 12 20 56 179.974
16 12 20 22 179.974
16 12 20 30 0.026
16 12 20 56 0.026
45 12 20 22 179.974
45 12 20 30 0.026
45 12 20 56 0.026
11 13 17 14 0.026
11 13 17 52 179.974
11 13 17 53 179.974
19 13 17 14 179.974
19 13 17 52 0.026
19 13 17 53 0.026
46 13 17 14 179.974
46 13 17 52 0.026
46 13 17 53 0.026
11 13 19 25 0.026
11 13 19 28 179.974
11 13 19 29 179.974
17 13 19 25 179.974
17 13 19 28 0.026
17 13 19 29 0.026
46 13 19 25 179.974
46 13 19 28 0.026
46 13 19 29 0.026
8 14 17 13 0.026
8 14 17 52 179.974
8 14 17 53 179.974
47 14 17 13 179.974
47 14 17 52 0.026
47 14 17 53 0.026
48 14 17 13 179.974
48 14 17 52 0.026
48 14 17 53 0.026
10 15 16 1 179.974
10 15 16 12 0.026
10 15 16 51 0.026
49 15 16 1 0.026
49 15 16 12 179.974
49 15 16 51 179.974
50 15 16 1 0.026
50 15 16 12 179.974
50 15 16 51 179.974
9 18 22 20 0.026
9 18 22 59 179.974
9 18 22 60 179.974
54 18 22 20 179.974
54 18 22 59 0.026
54 18 22 60 0.026
55 18 22 20 179.974
55 18 22 59 0.026
55 18 22 60 0.026
13 19 25 2 179.974
13 19 25 27 0.026
13 19 25 67 0.026
28 19 25 2 0.026
28 19 25 27 179.974
28 19 25 67 179.974
29 19 25 2 0.026
29 19 25 27 179.974
29 19 25 67 179.974
13 19 28 73 179.974
13 19 28 74 179.974
13 19 28 78 0.026
25 19 28 73 0.026
25 19 28 74 0.026
25 19 28 78 179.974
29 19 28 73 179.974
29 19 28 74 179.974
29 19 28 78 0.026
13 19 29 75 179.974
13 19 29 76 179.974
13 19 29 77 0.026
25 19 29 75 0.026
25 19 29 76 0.026
25 19 29 77 179.974
28 19 29 75 0.026
28 19 29 76 0.026
28 19 29 77 179.974
12 20 22 18 0.026
12 20 22 59 179.974
12 20 22 60 179.974
30 20 22 18 179.974
30 20 22 59 0.026
30 20 22 60 0.026
56 20 22 18 0.026
56 20 22 59 179.974
56 20 22 60 179.974
12 20 30 31 0.026
12 20 30 32 179.974
22 20 30 31 179.974
22 20 30 32 0.026
56 20 30 31 0.026
56 20 30 32 179.974
11 21 27 25 0.026
11 21 27 71 179.974
11 21 27 72 179.974
57 21 27 25 179.974
57 21 27 71 0.026
57 21 27 72 0.026
58 21 27 25 179.974
58 21 27 71 0.026
58 21 27 72 0.026
2 25 27 21 179.974
2 25 27 71 0.026
2 25 27 72 0.026
19 25 27 21 0.026
19 25 27 71 179.974
19 25 27 72 179.974
67 25 27 21 179.974
67 25 27 71 0.026
67 25 27 72 0.026
20 30 31 80 179.974
20 30 31 81 0.026
20 30 31 82 0.026
32 30 31 80 0.026
32 30 31 81 179.974
32 30 31 82 179.974
20 30 32 34 0.026
20 30 32 83 179.974
31 30 32 34 179.974
31 30 32 83 0.026
30 32 34 39 179.974
30 32 34 85 0.026
30 32 34 86 0.026
83 32 34 39 0.026
83 32 34 85 179.974
83 32 34 86 179.974
2 33 35 4 0.026
2 33 35 36 179.974
2 33 35 87 0.026
3 33 35 4 179.974
3 33 35 36 0.026
3 33 35 87 179.974
84 33 35 4 0.026
84 33 35 36 179.974
84 33 35 87 0.026
32 34 39 41 179.974
32 34 39 91 0.026
85 34 39 41 0.026
85 34 39 91 179.974
86 34 39 41 0.026
86 34 39 91 179.974
4 35 36 5 0.026
4 35 36 38 179.974
4 35 36 88 0.026
33 35 36 5 179.974
33 35 36 38 0.026
33 35 36 88 179.974
87 35 36 5 0.026
87 35 36 38 179.974
87 35 36 88 0.026
5 36 38 6 0.026
5 36 38 37 179.974
5 36 38 90 0.026
35 36 38 6 179.974
35 36 38 37 0.026
35 36 38 90 179.974
88 36 38 6 179.974
88 36 38 37 0.026
88 36 38 90 179.974
3 37 38 6 179.974
3 37 38 36 0.026
3 37 38 90 179.974
40 37 38 6 0.026
40 37 38 36 179.974
40 37 38 90 0.026
89 37 38 6 179.974
89 37 38 36 0.026
89 37 38 90 179.974
3 37 40 7 0.026
3 37 40 93 179.974
3 37 40 94 179.974
38 37 40 7 179.974
38 37 40 93 0.026
38 37 40 94 0.026
89 37 40 7 0.026
89 37 40 93 179.974
89 37 40 94 179.974
34 39 41 42 179.974
34 39 41 43 0.026
91 39 41 42 0.026
91 39 41 43 179.974
39 41 42 100 179.974
39 41 42 101 179.974
39 41 42 102 0.026
43 41 42 100 0.026
43 41 42 101 0.026
43 41 42 102 179.974
39 41 43 97 0.026
39 41 43 98 0.026
39 41 43 99 179.974
42 41 43 97 179.974
42 41 43 98 179.974
42 41 43 99 0.026
CHIRAL ATOMS
C 8 is chiral: clockwise
C 9 is chiral: counterclockwise
C 10 is chiral: counterclockwise
C 11 is chiral: counterclockwise
C 12 is chiral: counterclockwise
C 13 is chiral: counterclockwise
C 16 is chiral: counterclockwise
C 20 is chiral: counterclockwise
C 25 is chiral: counterclockwise
C 33 is chiral: counterclockwise
C 35 is chiral: clockwise
C 36 is chiral: counterclockwise
C 37 is chiral: clockwise
C 38 is chiral: clockwise
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