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Hecogenin |
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ID: API-39954 CAS:467-55-0 Supplier:APIchem SMILES:O1C2C(C3(C(C4C(C5(C(CC4)CC(O)CC5)C)CC3=O)C2)C)C(C21OCC(CC2)C)C ChemMol.com FORMULA: C27H42O4
MASS: 430.6200
EXACT MASS: 430.3083098
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 C 5 C 6
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O 1 0.0000
O 2 1.9856 0.0000
O 3 3.7402 3.2445 0.0000
O 4 8.3660 9.1456 6.4201 0.0000
C 5 2.5976 3.6577 2.6457 5.7704 0.0000
C 6 2.4766 2.9663 1.7320 6.1969 1.0000 0.0000
C 7 3.5820 4.6114 2.9999 4.7858 1.0000 1.7320
C 8 1.6022 2.0543 2.1708 7.1732 1.6117 0.9940
C 9 4.2779 4.9571 2.6457 4.1971 1.7320 2.0000
C 10 5.2773 5.9953 3.4922 3.1554 2.6903 3.0416
C 11 0.9882 2.4376 3.1208 7.3784 1.6094 1.6094
C 12 1.8855 3.4045 3.3392 6.5758 0.9941 1.6117
C 13 1.6000 1.0823 2.4286 8.0737 2.5998 1.8855
C 14 5.6352 6.6315 4.4241 2.7888 3.0694 3.6767
C 15 4.2056 4.4713 1.7320 4.7665 2.0000 1.7320
C 16 4.0659 5.3944 4.0415 4.5717 1.7603 2.6799
C 17 3.4064 3.4794 1.0000 5.7544 1.7320 1.0000
C 18 0.9882 1.0001 3.4088 8.7531 3.0527 2.5940
C 19 5.1046 6.3665 4.6536 3.6451 2.7088 3.5322
C 20 2.7422 2.4939 1.0000 6.7458 2.0000 1.0000
C 21 6.0844 6.5333 3.6431 2.7889 3.5694 3.6913
C 22 6.7155 7.7011 5.3421 1.8081 4.1543 4.7386
C 23 5.1131 5.5021 2.6747 3.7537 2.6801 2.6827
C 24 7.1018 7.6156 4.7067 1.8081 4.5413 4.7502
C 25 2.5694 1.1724 2.1615 8.3577 3.2899 2.3907
C 26 1.0822 1.7321 4.3915 9.4255 3.6559 3.4044
C 27 7.3825 8.1464 5.4623 1.0000 4.7851 5.1969
C 28 2.0812 2.0000 5.0850 10.3965 4.6337 4.3036
C 29 2.7013 1.7320 4.9763 10.7289 5.0527 4.5377
C 30 2.6651 0.9999 4.1350 10.1433 4.6350 3.9661
C 31 3.6685 2.6457 5.8598 11.7200 6.0527 5.5247
H 32 2.7934 4.1100 3.2527 5.6443 0.6199 1.6178
H 33 3.2277 4.4919 3.3495 5.2174 0.8696 1.8352
H 34 2.1348 2.0350 1.6063 7.1144 1.8992 0.9961
H 35 4.7613 5.2522 2.5961 3.9211 2.2883 2.3681
H 36 0.9913 2.8303 3.7254 7.5712 1.8949 2.1431
H 37 1.7292 3.5162 3.9009 7.0255 1.6056 2.1922
H 38 2.4423 4.0245 3.7155 6.2016 1.1149 1.9965
H 39 1.8034 0.4686 2.8355 8.6769 3.2136 2.4997
H 40 5.9190 7.0510 4.9968 2.7478 3.4224 4.1291
H 41 4.8126 5.0762 2.1829 4.2398 2.5069 2.3452
H 42 4.4809 4.4755 1.4156 5.0108 2.5069 2.0296
H 43 3.5114 4.9564 3.9754 5.1901 1.4462 2.4379
H 44 4.2655 5.7541 4.6278 4.7616 2.2140 3.1852
H 45 5.0774 6.4971 5.0650 4.0756 2.8770 3.7896
H 46 5.7035 6.9864 5.2048 3.2850 3.3288 4.1438
H 47 3.3115 3.0882 0.5572 6.2612 2.0939 1.1766
H 48 3.0632 2.3715 0.8743 7.1356 2.6200 1.6200
H 49 2.2006 1.9159 1.5679 7.2510 2.0939 1.1766
H 50 6.4335 6.7128 3.6619 2.9620 3.9954 3.9856
H 51 5.6369 5.9727 3.0283 3.4088 3.2038 3.1964
H 52 6.5860 7.7164 5.5759 2.2686 4.0929 4.7848
H 53 7.2842 8.3110 5.9549 1.5037 4.7423 5.3514
H 54 5.7318 6.0692 3.1165 3.3283 3.2922 3.2929
H 55 5.1079 5.2690 2.2435 4.2020 2.8555 2.6321
H 56 4.4948 4.9477 2.3163 4.2273 2.0728 2.0784
H 57 7.7218 8.2135 5.2542 1.5037 5.1603 5.3641
H 58 7.2237 7.5750 4.5336 2.2686 4.7228 4.8037
H 59 2.7572 1.7339 1.5427 7.7772 2.9331 1.9686
H 60 3.1799 1.5826 2.2173 8.5877 3.7879 2.8389
H 61 2.5238 0.7149 2.7809 8.9435 3.7166 2.8853
H 62 1.3671 2.3452 4.9412 9.6995 3.9457 3.8282
H 63 0.5700 2.0296 4.2264 8.9217 3.1584 3.0377
H 64 7.8034 8.4500 5.6213 0.8754 5.2107 5.5350
H 65 2.6773 2.5068 5.6651 11.0123 5.2465 4.9230
H 66 2.0853 2.5068 5.4380 10.4490 4.6827 4.4825
H 67 3.1844 1.8396 5.0091 10.9759 5.3899 4.7832
H 68 3.0122 1.0811 3.8259 10.0158 4.6850 3.9158
H 69 3.2585 1.5967 4.6032 10.7144 5.2480 4.5564
H 70 8.7757 9.4507 6.6039 0.6200 6.1789 6.5314
H 71 3.8515 2.5121 5.6201 11.6568 6.0848 5.4688
H 72 4.2757 3.2379 6.4246 12.3351 6.6727 6.1388
H 73 3.5846 2.9082 6.1527 11.8153 6.0840 5.6485
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 2.5575 0.0000
C 9 1.0000 2.9791 0.0000
C 10 1.7761 4.0196 1.0417 0.0000
C 11 2.5961 0.9941 3.2999 4.2916 0.0000
C 12 1.8227 1.6095 2.6955 3.5940 0.9941 0.0000
C 13 3.5371 0.9882 3.8805 4.9205 1.6022 2.4766
C 14 2.0694 4.5907 1.8002 1.0416 4.6549 3.8054
C 15 1.7320 2.6955 1.0000 1.7603 3.2999 2.9792
C 16 1.0416 3.3656 1.7760 2.0693 3.1355 2.1808
C 17 2.0000 1.8227 1.7320 2.6799 2.5961 2.5576
C 18 4.0485 1.6000 4.5686 5.6057 1.5999 2.5940
C 19 1.8002 4.3177 2.0694 1.8002 4.1648 3.2207
C 20 2.6457 1.1741 2.6457 3.6421 2.1424 2.4914
C 21 2.7598 4.6842 1.8378 1.0850 5.1179 4.5296
C 22 3.1543 5.6671 2.7996 1.8499 5.7373 4.8737
C 23 2.0281 3.6713 1.0283 1.0000 4.1641 3.6684
C 24 3.6509 5.7442 2.8243 1.8751 6.1240 5.4655
C 25 4.1226 1.7711 4.2498 5.2555 2.5724 3.3702
C 26 4.6488 2.4376 5.2992 6.3152 2.0542 2.9663
C 27 3.8084 6.1739 3.1971 2.1554 6.3944 5.6125
C 28 5.6308 3.3141 6.2443 7.2705 3.0432 3.9661
C 29 6.0481 3.5557 6.5338 7.5749 3.5557 4.5378
C 30 5.5999 3.0432 5.9566 6.9943 3.3140 4.3036
C 31 7.0480 4.5481 7.5234 8.5650 4.5480 5.5247
H 32 0.9388 2.1134 1.9004 2.7099 1.8413 0.9342
H 33 0.6199 2.4648 1.6199 2.3345 2.2698 1.3681
H 34 2.7248 0.6200 2.9372 3.9697 1.6141 2.1431
H 35 1.6200 3.3620 0.6200 0.9027 3.8009 3.2719
H 36 2.8056 1.6141 3.6270 4.5651 0.6201 0.9961
H 37 2.3524 1.9925 3.2737 4.1271 1.1149 0.6200
H 38 1.6048 2.1908 2.5789 3.3571 1.6056 0.6200
H 39 4.1566 1.6036 4.4887 5.5268 2.0865 3.0228
H 40 2.4410 4.9979 2.3539 1.6616 4.9570 4.0484
H 41 2.0296 3.3146 1.0812 1.4308 3.8923 3.5000
H 42 2.3451 2.9036 1.5967 2.2029 3.6387 3.4520
H 43 1.1173 2.9776 2.0633 2.5711 2.6162 1.6329
H 44 1.6387 3.7726 2.3901 2.5785 3.3982 2.4068
H 45 2.0981 4.4785 2.5712 2.4124 4.1870 3.2039
H 46 2.4124 4.9375 2.5786 2.0980 4.7728 3.8180
H 47 2.5120 1.7136 2.2883 3.2207 2.6214 2.7866
H 48 3.2380 1.6202 3.1408 4.0937 2.6143 3.0740
H 49 2.9082 0.7679 3.0873 4.1140 1.7543 2.3277
H 50 3.2628 4.9643 2.2912 1.6817 5.4887 4.9771
H 51 2.5128 4.1804 1.5217 1.1538 4.6905 4.1897
H 52 3.1089 5.6643 2.9530 2.1343 5.6264 4.7117
H 53 3.7439 6.2722 3.4194 2.4640 6.3118 5.4264
H 54 2.5884 4.2773 1.6017 1.1766 4.7841 4.2766
H 55 2.3901 3.5809 1.4299 1.6201 4.2043 3.8467
H 56 1.5151 3.0710 0.5641 1.1766 3.5442 3.0650
H 57 4.2631 6.3580 3.4443 2.4873 6.7440 6.0806
H 58 3.9040 5.7911 2.9915 2.1701 6.2630 5.6831
H 59 3.6828 1.5903 3.7143 4.6999 2.5283 3.1841
H 60 4.5587 2.3411 4.5746 5.5443 3.1832 3.9499
H 61 4.6041 2.1245 4.8057 5.8242 2.7587 3.6533
H 62 4.9148 2.9028 5.6417 6.6335 2.3431 3.1457
H 63 4.1360 2.1329 4.8466 5.8427 1.5511 2.3985
H 64 4.2596 6.5243 3.5527 2.5277 6.8166 6.0793
H 65 6.2421 3.9326 6.8638 7.8891 3.6499 4.5564
H 66 5.6635 3.5187 6.3551 7.3611 3.0734 3.9158
H 67 6.3723 3.8310 6.7816 7.8222 3.9679 4.9608
H 68 5.6111 3.0734 5.8655 6.8898 3.5187 4.4825
H 69 6.2075 3.6500 6.5378 7.5720 3.9326 4.9230
H 70 5.2125 7.5191 4.5433 3.5105 7.7878 7.0233
H 71 7.0665 4.5225 7.4652 8.5049 4.6568 5.6486
H 72 7.6680 5.1648 8.1381 9.1798 5.1648 6.1388
H 73 7.0839 4.6567 7.6316 8.6690 4.5224 5.4687
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 5.5497 0.0000
C 15 3.4430 2.7088 0.0000
C 16 4.3520 1.8002 2.6902 0.0000
C 17 2.4703 3.5322 1.0000 3.0415 0.0000
C 18 0.9882 6.1145 4.2757 4.7064 3.3482 0.0000
C 19 5.3052 1.0417 3.0694 1.0416 3.6767 5.7200
C 20 1.5332 4.4288 2.0000 3.6420 1.0000 2.4776
C 21 5.4935 1.8500 2.0647 3.1541 3.0638 6.2831
C 22 6.6188 1.0849 3.6102 2.7916 4.5102 7.1983
C 23 4.4641 2.0417 1.0349 2.7062 2.0349 5.2669
C 24 6.5712 2.1554 3.1493 3.8199 4.1487 7.3442
C 25 1.0000 6.0155 3.5990 5.0416 2.6039 1.7712
C 26 1.9856 6.7091 5.1290 5.1471 4.2498 1.0000
C 27 7.0740 1.8750 3.7859 3.6752 4.7672 7.7555
C 28 2.6651 7.6958 6.0035 6.1469 5.0801 1.7320
C 29 2.7013 8.1127 6.1443 6.6883 5.1674 2.0000
C 30 2.0812 7.6283 5.4523 6.3553 4.4555 1.7320
C 31 3.6685 9.1121 7.1055 7.6828 6.1196 3.0000
H 32 3.0879 2.8712 2.4175 1.3015 2.3124 3.4048
H 33 3.4501 2.4392 2.2882 0.9027 2.3680 3.8187
H 34 0.9913 4.6602 2.4521 3.6428 1.4815 1.8859
H 35 4.1964 1.9016 0.8696 2.3345 1.8352 4.9619
H 36 2.1347 4.8013 3.7626 3.1476 3.1426 1.8858
H 37 2.7165 4.2381 3.5979 2.5112 3.1606 2.6029
H 38 3.0887 3.4131 3.0650 1.6841 2.8393 3.2029
H 39 0.6201 6.1686 4.0087 4.9602 3.0198 0.8968
H 40 5.9741 0.6200 3.2981 1.9039 4.0782 6.4724
H 41 4.0570 2.4601 0.6201 2.8551 1.5968 4.8958
H 42 3.5125 3.2097 0.6200 3.3102 1.0813 4.4184
H 43 3.9475 2.4124 2.8477 0.6200 2.9920 4.2095
H 44 4.7451 2.0981 3.3100 0.6200 3.6294 4.9960
H 45 5.4631 1.6388 3.5630 1.1173 4.0707 5.7771
H 46 5.9249 1.1173 3.5692 1.6387 4.2427 6.3350
H 47 2.1522 4.0881 1.4955 3.5490 0.5572 3.0959
H 48 1.6150 4.9396 2.3716 4.2474 1.4158 2.6032
H 49 0.9155 4.8255 2.5557 3.8344 1.5678 1.8604
H 50 5.7068 2.4640 2.2740 3.7409 3.2386 6.5495
H 51 4.9489 2.1343 1.5059 3.0992 2.4937 5.7716
H 52 6.6381 1.1538 3.8552 2.5515 4.6850 7.1434
H 53 7.2289 1.6817 4.2238 3.2986 5.1296 7.7922
H 54 5.0459 2.1337 1.6030 3.1528 2.5900 5.8686
H 55 4.2753 2.6617 0.9047 3.1960 1.8055 5.1441
H 56 3.8943 2.1337 0.5844 2.3401 1.5304 4.6701
H 57 7.1752 2.6637 3.7427 4.3869 4.7394 7.9579
H 58 6.5595 2.6562 3.1177 4.2107 4.0967 7.3843
H 59 1.1765 5.4999 3.0113 4.6484 2.0268 2.1244
H 60 1.6200 6.3664 3.8261 5.5171 2.8644 2.3411
H 61 1.1767 6.5492 4.1960 5.4769 3.1971 1.5904
H 62 2.5679 6.9456 5.5602 5.3032 4.7253 1.5968
H 63 1.9429 6.1798 4.7688 4.5748 3.9510 1.0812
H 64 7.3903 2.4295 4.0133 4.2209 5.0114 8.1191
H 65 3.2585 8.3047 6.6198 6.7363 5.6907 2.3451
H 66 3.0122 7.7067 6.2091 6.0814 5.3297 2.0295
H 67 2.9022 8.4206 6.3102 7.0743 5.3163 2.3716
H 68 2.0853 7.5914 5.2714 6.4365 4.2724 2.0295
H 69 2.6773 8.2268 5.9968 6.9730 4.9971 2.3451
H 70 8.3901 3.2842 5.0122 5.0827 6.0109 9.1117
H 71 3.5848 9.1129 6.9723 7.7681 5.9752 3.0634
H 72 4.2757 9.7318 7.7064 8.3000 6.7169 3.6200
H 73 3.8515 9.1533 7.2892 7.6469 6.3217 3.0634
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 4.4288 0.0000
C 21 2.7996 4.0634 0.0000
C 22 1.8377 5.4452 2.1554 0.0000
C 23 2.7114 3.0348 1.0312 2.7603 0.0000
C 24 3.1971 5.1484 1.0850 1.8750 2.1149 0.0000
C 25 5.9226 1.6148 5.6520 7.0476 4.6302 6.7359
C 26 6.1864 3.4373 7.0774 7.7911 6.0828 8.1148
C 27 2.8242 5.7549 1.8750 1.0850 2.7879 1.0849
C 28 7.1858 4.1919 7.9941 8.7793 6.9851 9.0455
C 29 7.7103 4.2015 8.1921 9.1959 7.1640 9.2671
C 30 7.3414 3.4606 7.5166 8.6994 6.4856 8.6004
C 31 8.7072 5.1391 9.1612 10.1950 8.1311 10.2397
H 32 2.3238 2.6172 3.6964 3.9403 2.9190 4.5847
H 33 1.9016 2.8248 3.3550 3.5056 2.6481 4.2034
H 34 4.5237 0.6142 4.5060 5.7125 3.4757 5.5858
H 35 2.4392 2.8248 1.3274 2.7492 0.4090 2.3831
H 36 4.1891 2.7559 5.4642 5.8680 4.5562 6.4289
H 37 3.5442 3.0056 5.0969 5.2819 4.2642 6.0021
H 38 2.7209 2.9545 4.3640 4.4529 3.5983 5.2273
H 39 5.9212 2.0418 6.0690 7.2363 5.0379 7.1506
H 40 0.9051 4.9382 2.4088 0.9404 2.6616 2.5250
H 41 3.0207 2.5913 1.4836 3.2384 0.4943 2.5661
H 42 3.6572 1.9884 2.2286 4.0301 1.2897 3.2916
H 43 1.6387 3.4344 3.6436 3.4115 3.0679 4.3813
H 44 1.1173 4.1700 3.6570 2.9536 3.2936 4.2211
H 45 0.6200 4.7376 3.4196 2.2821 3.2970 3.7866
H 46 0.6199 5.0260 2.9664 1.5080 3.0775 3.1508
H 47 4.2227 0.6201 3.5313 5.0585 2.5155 4.6140
H 48 5.0045 0.6201 4.3938 5.9260 3.3858 5.4731
H 49 4.7081 0.6200 4.6175 5.8720 3.5862 5.7001
H 50 3.4194 4.2197 0.6200 2.6637 1.3253 1.1539
H 51 2.9530 3.4884 0.6200 2.6562 0.5273 1.6817
H 52 1.5216 5.5710 2.6563 0.6200 3.1132 2.4872
H 53 2.2911 6.0651 2.6637 0.6200 3.3506 2.1701
H 54 2.9765 3.5843 0.5414 2.6171 0.6200 1.5912
H 55 3.3023 2.7751 1.4132 3.3505 0.6200 2.4638
H 56 2.5715 2.5185 1.6132 3.0263 0.6200 2.6799
H 57 3.6972 5.7373 1.6818 2.1702 2.7121 0.6200
H 58 3.6892 5.0839 1.1539 2.4872 2.1211 0.6200
H 59 5.4779 1.0711 5.0532 6.5130 4.0369 6.1353
H 60 6.3545 1.9420 5.8349 7.3694 4.8353 6.9091
H 61 6.3966 2.1992 6.2551 7.5953 5.2298 7.3398
H 62 6.3441 3.9676 7.4513 8.0182 6.4789 8.4660
H 63 5.6162 3.2373 6.6543 7.2571 5.6822 7.6707
H 64 3.4139 6.0101 1.9784 1.7050 2.9830 0.9440
H 65 7.7769 4.7902 8.6137 9.3872 7.6039 9.6655
H 66 7.1228 4.5010 8.1463 8.7828 7.1573 9.1762
H 67 8.0807 4.3252 8.3728 9.4980 7.3415 9.4552
H 68 7.3884 3.2738 7.3304 8.6463 6.3053 8.4151
H 69 7.9558 3.9975 8.0608 9.2942 7.0317 9.1458
H 70 4.1937 7.0100 2.9665 2.3705 3.9801 1.8988
H 71 8.7755 4.9791 9.0367 10.1894 8.0057 10.1205
H 72 9.3255 5.7309 9.7651 10.8146 8.7344 10.8451
H 73 8.6827 5.3663 9.3253 10.2382 8.3010 10.3945
C 25 C 26 C 27 C 28 C 29 C 30
------------------------------------------------------------------
C 25 0.0000
C 26 2.7273 0.0000
C 27 7.3684 8.4375 0.0000
C 28 3.1587 1.0000 9.4047 0.0000
C 29 2.8661 1.7320 9.7295 1.0000 0.0000
C 30 1.9782 2.0000 9.1444 1.7320 1.0000 0.0000
C 31 3.7087 2.6457 10.7202 1.7320 1.0000 1.7321
H 32 3.8488 3.8752 4.6858 4.8724 5.3888 5.0611
H 33 4.1595 4.3092 4.2648 5.3056 5.8089 5.4550
H 34 1.4013 2.8303 6.1161 3.6124 3.6924 3.0298
H 35 4.4369 5.7500 2.9320 6.6685 6.8872 6.2443
H 36 3.1281 2.0349 6.6056 3.0298 3.6924 3.6123
H 37 3.6772 2.7589 6.0821 3.7464 4.4299 4.3344
H 38 3.9611 3.5107 5.2649 4.5087 5.1250 4.9193
H 39 0.9061 1.8232 7.6777 2.2933 2.1621 1.4679
H 40 6.5007 7.0005 1.9749 7.9966 8.4716 8.0407
H 41 4.1700 5.7464 3.2796 6.6235 6.7579 6.0512
H 42 3.4925 5.3300 4.0633 6.1485 6.1896 5.4244
H 43 4.7132 4.5874 4.2863 5.5869 6.1692 5.8937
H 44 5.4984 5.3321 3.9341 6.3286 6.9426 6.6879
H 45 6.1582 6.1490 3.3277 7.1471 7.7407 7.4487
H 46 6.5345 6.7840 2.5774 7.7839 8.3226 7.9609
H 47 2.1234 4.0489 5.2813 4.8119 4.8069 4.0370
H 48 1.2979 3.5998 6.1574 4.2411 4.1030 3.2638
H 49 1.2145 2.8294 6.2542 3.5719 3.6011 2.9023
H 50 5.7600 7.3900 2.1701 8.2761 8.4059 7.6774
H 51 5.0617 6.5998 2.4872 7.4943 7.6502 6.9484
H 52 7.1464 7.6678 1.6817 8.6646 9.1427 8.7075
H 53 7.6668 8.3631 1.1539 9.3551 9.7914 9.3085
H 54 5.1558 6.6960 2.4149 7.5912 7.7472 7.0444
H 55 4.3141 6.0182 3.2734 6.8756 6.9695 6.2303
H 56 4.1310 5.4711 3.2375 6.3817 6.5876 5.9391
H 57 7.3139 8.7335 1.1539 9.6620 9.8736 9.1946
H 58 6.6317 8.2031 1.6816 9.1052 9.2605 8.5436
H 59 0.6200 3.1205 6.7927 3.6681 3.4566 2.5930
H 60 0.6200 3.2573 7.6115 3.5726 3.1285 2.1583
H 61 0.6201 2.4306 7.9508 2.6959 2.2912 1.3679
H 62 3.3443 0.6200 8.7227 1.0812 2.0295 2.5068
H 63 2.8348 0.6200 7.9411 1.5968 2.3451 2.5068
H 64 7.6121 8.8429 0.6200 9.7956 10.0715 9.4424
H 65 3.6788 1.5967 10.0214 0.6200 1.0813 2.0295
H 66 3.6298 1.0812 9.4671 0.6200 1.5968 2.3451
H 67 2.8507 2.2900 9.9761 1.6199 0.6199 0.8744
H 68 1.6842 2.5068 9.0219 2.3450 1.5967 0.6199
H 69 2.4463 2.5068 9.7170 2.0295 1.0812 0.6200
H 70 8.6103 9.8224 1.4157 10.7809 11.0688 10.4433
H 71 3.4595 2.9083 10.6574 2.1115 1.1766 1.5201
H 72 4.2653 3.2380 11.3352 2.2901 1.6200 2.2901
H 73 4.0384 2.5120 10.8182 1.5200 1.1766 2.1114
C 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
C 31 0.0000
H 32 6.3846 0.0000
H 33 6.8062 0.4357 0.0000
H 34 4.6555 2.4786 2.7672 0.0000
H 35 7.8638 2.5110 2.2399 3.2174 0.0000
H 36 4.6554 1.9301 2.3630 2.2341 4.1735 0.0000
H 37 5.3896 1.4180 1.8205 2.5833 3.8633 0.7381
H 38 6.1049 0.6793 1.0240 2.6814 3.1903 1.4823
H 39 3.1000 3.6858 4.0576 1.5675 4.7849 2.5419
H 40 9.4714 3.1258 2.6914 5.1232 2.5116 5.0332
H 41 7.7150 2.8418 2.6358 3.0657 0.5832 4.3308
H 42 7.1209 2.9791 2.8845 2.5374 1.3089 4.1529
H 43 7.1575 0.8656 0.6261 3.3368 2.6705 2.5675
H 44 7.9259 1.6592 1.3509 4.1129 2.9336 3.2989
H 45 8.7287 2.3882 2.0139 4.7587 3.0006 4.1191
H 46 9.3185 2.9340 2.5164 5.1372 2.8619 4.7745
H 47 5.7331 2.7048 2.8211 1.2186 2.3566 3.2140
H 48 4.9864 3.2371 3.4414 1.0002 3.2334 3.2343
H 49 4.5521 2.6745 2.9613 0.1960 3.3428 2.3727
H 50 9.3564 4.1871 3.8731 4.7158 1.7071 5.8787
H 51 8.6101 3.4219 3.1304 3.9579 0.9184 5.0828
H 52 10.1424 3.7926 3.3590 5.7765 3.0277 5.6926
H 53 10.7911 4.4969 4.0612 6.3283 3.3597 6.4163
H 54 8.7069 3.5019 3.2047 4.0549 1.0047 5.1734
H 55 7.9139 3.2024 2.9976 3.2870 0.8776 4.6597
H 56 7.5624 2.3552 2.1267 2.9134 0.3065 3.9399
H 57 10.8429 5.1943 4.8074 6.1876 2.9960 7.0466
H 58 10.2163 4.8424 4.4899 5.5682 2.4629 6.6173
H 59 4.3204 3.5264 3.7933 1.0577 3.8614 3.1306
H 60 3.8654 4.3692 4.6533 1.8911 4.6882 3.7458
H 61 3.1000 4.2378 4.5807 1.8914 5.0231 3.2463
H 62 2.8113 4.0780 4.5131 3.3544 6.1283 2.1573
H 63 3.2657 3.3226 3.7582 2.6235 5.3312 1.4373
H 64 11.0541 5.1640 4.7536 6.4151 3.1982 7.0652
H 65 1.4156 5.4706 5.9050 4.2182 7.2883 3.6022
H 66 2.1829 4.8450 5.2806 3.8994 6.8195 2.9338
H 67 0.8743 5.7731 6.1820 3.8731 7.0905 4.1713
H 68 2.1829 5.1644 5.5341 2.9339 6.0964 3.8993
H 69 1.4156 5.6799 6.0721 3.6023 6.8044 4.2182
H 70 12.0527 6.0988 5.6794 7.4157 4.1990 8.0147
H 71 0.6200 6.4667 6.8764 4.5467 7.7630 4.8417
H 72 0.6200 7.0025 7.4249 5.2594 8.4721 5.2594
H 73 0.6199 6.3620 6.7921 4.8417 8.0115 4.5466
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 0.8295 0.0000
H 39 3.1908 3.6415 0.0000
H 40 4.4141 3.5856 6.5941 0.0000
H 41 4.1121 3.5128 4.6158 3.0759 0.0000
H 42 4.0712 3.6040 4.0286 3.8165 0.7971 0.0000
H 43 1.9061 1.0878 4.5399 2.5188 3.1293 3.4573
H 44 2.5980 1.8233 5.3382 2.0163 3.4658 3.9300
H 45 3.4250 2.6384 6.0681 1.3533 3.5759 4.1678
H 46 4.1108 3.2968 6.5410 0.6280 3.4432 4.1327
H 47 3.3553 3.1585 2.6449 4.6354 2.0480 1.3883
H 48 3.5580 3.5602 1.9708 5.4717 2.9109 2.2036
H 49 2.7529 2.8726 1.4532 5.2966 3.1630 2.5979
H 50 5.5633 4.8631 6.2564 3.0084 1.6542 2.2688
H 51 4.7817 4.1006 5.5117 2.7407 0.8972 1.6128
H 52 5.0618 4.2356 7.2581 0.6710 3.5642 4.3349
H 53 5.8073 4.9782 7.8471 1.3954 3.8349 4.6298
H 54 4.8667 4.1802 5.6084 2.7345 0.9933 1.7010
H 55 4.4611 3.8721 4.8150 3.2816 0.3621 0.8308
H 56 3.6676 3.0317 4.4807 2.7312 0.5205 1.0965
H 57 6.6123 5.8313 7.7498 2.9500 3.1473 3.8449
H 58 6.2476 5.5055 7.1165 3.0841 2.5026 3.1414
H 59 3.5804 3.7361 1.3748 6.0074 3.5697 2.8782
H 60 4.2819 4.5285 1.4477 6.8802 4.3555 3.6215
H 61 3.8721 4.2650 0.7215 7.0141 4.7754 4.1085
H 62 2.8218 3.6273 2.4416 7.1903 6.1710 5.8060
H 63 2.1496 2.9193 1.9776 6.4460 5.3778 5.0294
H 64 6.5741 5.7674 7.9825 2.5842 3.4559 4.2062
H 65 4.3048 5.0845 2.8462 8.5963 7.2399 6.7555
H 66 3.6060 4.4087 2.7349 7.9637 6.8260 6.4094
H 67 4.9084 5.5634 2.3058 8.8105 6.9130 6.2953
H 68 4.5940 5.1026 1.4786 8.0392 5.8503 5.1762
H 69 4.9443 5.5381 2.0583 8.6475 6.5868 5.9335
H 70 7.4975 6.6806 8.9831 3.3089 4.4486 5.1883
H 71 5.5798 6.2482 2.9805 9.5051 7.5703 6.9348
H 72 5.9913 6.7153 3.6979 10.0913 8.3134 7.7069
H 73 5.2660 6.0223 3.3324 9.4782 7.9057 7.3545
H 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------
H 43 0.0000
H 44 0.7983 0.0000
H 45 1.5714 0.8294 0.0000
H 46 2.2090 1.5714 0.7983 0.0000
H 47 3.4469 4.1219 4.6000 4.7943 0.0000
H 48 4.0532 4.7838 5.3350 5.5930 0.8769 0.0000
H 49 3.5325 4.3078 4.9498 5.3203 1.2400 0.8768
H 50 4.2054 4.2602 4.0394 3.5781 3.6443 4.4724
H 51 3.5111 3.6598 3.5623 3.2327 2.9383 3.7926
H 52 3.1586 2.5918 1.8378 1.0396 5.2413 6.0901
H 53 3.9142 3.3812 2.6360 1.8378 5.6772 6.5454
H 54 3.5753 3.7067 3.5888 3.2389 3.0324 3.8851
H 55 3.4862 3.8021 3.8738 3.6903 2.1965 3.0308
H 56 2.6096 2.9537 3.1031 3.0364 2.0565 2.9329
H 57 4.9617 4.7561 4.2639 3.5767 5.1905 6.0408
H 58 4.7379 4.6609 4.2947 3.7027 4.5139 5.3450
H 59 4.3781 5.1438 5.7573 6.0810 1.5221 0.6785
H 60 5.2279 6.0017 6.6285 6.9579 2.3317 1.4548
H 61 5.1020 5.8969 6.5931 7.0134 2.7331 1.9178
H 62 4.7151 5.4192 6.2467 6.9241 4.5688 4.1737
H 63 4.0027 4.7352 5.5563 6.2071 3.8247 3.5015
H 64 4.8230 4.5148 3.9341 3.1928 5.4982 6.3661
H 65 6.1678 6.8980 7.7207 8.3708 5.4100 4.8114
H 66 5.4965 6.2036 7.0310 7.7053 5.1164 4.6223
H 67 6.5809 7.3659 8.1487 8.6978 4.9073 4.1382
H 68 6.0180 6.8162 7.5459 8.0078 3.8062 2.9766
H 69 6.5135 7.3080 8.0678 8.5755 4.5532 3.7442
H 70 5.6966 5.3106 4.6514 3.8682 6.4940 7.3595
H 71 7.2715 8.0548 8.8403 9.3924 5.5496 4.7564
H 72 7.7717 8.5375 9.3425 9.9363 6.3186 5.5539
H 73 7.0959 7.8441 8.6601 9.2855 5.9755 5.2795
H 49 H 50 H 51 H 52 H 53 H 54
------------------------------------------------------------------
H 49 0.0000
H 50 4.8061 0.0000
H 51 4.0586 0.7983 0.0000
H 52 5.9472 3.2053 3.0950 0.0000
H 53 6.4891 3.1135 3.2052 0.7983 0.0000
H 54 4.1553 0.7057 0.0972 3.0697 3.1572 0.0000
H 55 3.3684 1.4478 0.7933 3.7258 3.9278 0.8768
H 56 3.0373 1.9451 1.1469 3.2755 3.6405 1.2400
H 57 6.2977 1.6135 2.2524 2.7883 2.3067 2.1581
H 58 5.6643 0.8728 1.6134 3.0942 2.7882 1.5163
H 59 0.8641 5.1468 4.4575 6.6418 7.1330 4.5509
H 60 1.6954 5.8789 5.2274 7.5113 7.9893 5.3182
H 61 1.7240 6.3746 5.6694 7.6679 8.2127 5.7640
H 62 3.3734 7.7980 7.0021 7.8498 8.5717 7.0971
H 63 2.6648 7.0019 6.2057 7.1100 7.8193 6.3007
H 64 6.5406 2.0948 2.5940 2.2986 1.7129 2.5082
H 65 4.1705 8.8930 8.1123 9.2630 9.9598 8.2092
H 66 3.8870 8.4675 7.6760 8.6251 9.3416 7.7720
H 67 3.7553 8.5444 7.8100 9.4801 10.1022 7.9063
H 68 2.7781 7.4442 6.7437 8.6986 9.2620 6.8382
H 69 3.4636 8.1973 7.4830 9.3130 9.9054 7.5783
H 70 7.5416 3.0128 3.5761 2.8673 2.1171 3.4874
H 71 4.4220 9.1928 8.4674 10.1745 10.7945 8.5633
H 72 5.1510 9.9505 9.2095 10.7623 11.4109 9.3061
H 73 4.7599 9.5574 8.7943 10.1482 10.8232 8.8914
H 55 H 56 H 57 H 58 H 59 H 60
------------------------------------------------------------------
H 55 0.0000
H 56 0.8769 0.0000
H 57 3.0141 3.2897 0.0000
H 58 2.3179 2.7326 0.7983 0.0000
H 59 3.7028 3.5571 6.7084 6.0191 0.0000
H 60 4.4523 4.3872 7.4662 6.7509 0.8769 0.0000
H 61 4.9276 4.7166 7.9217 7.2455 1.2400 0.8768
H 62 6.4595 5.8611 9.0860 8.5907 3.7209 3.8773
H 63 5.6698 5.0642 8.2907 7.7936 3.1193 3.4179
H 64 3.3850 3.5034 0.6740 1.3988 7.0199 7.8111
H 65 7.4890 7.0012 10.2820 9.7237 4.2166 4.0429
H 66 7.0992 6.5437 9.7957 9.2764 4.0941 4.0894
H 67 7.0982 6.7865 10.0527 9.4091 3.4668 2.9912
H 68 5.9983 5.7899 8.9961 8.3159 2.2990 1.7040
H 69 6.7496 6.4983 9.7339 9.0671 3.0660 2.5010
H 70 4.3619 4.5043 1.4160 2.2132 8.0161 8.8013
H 71 7.7452 7.4581 10.7145 10.0603 4.0794 3.5249
H 72 8.5058 8.1698 11.4465 10.8129 4.8821 4.3750
H 73 8.1265 7.7153 11.0049 10.4069 4.6324 4.2693
H 61 H 62 H 63 H 64 H 65 H 66
------------------------------------------------------------------
H 61 0.0000
H 62 3.0481 0.0000
H 63 2.6665 0.7971 0.0000
H 64 8.2085 9.1563 8.3676 0.0000
H 65 3.1710 1.5278 2.1653 10.4147 0.0000
H 66 3.2184 0.7846 1.5278 9.8879 0.7971 0.0000
H 67 2.2368 2.6367 2.8867 10.2878 1.6309 2.2128
H 68 1.0755 3.0557 2.9499 9.2837 2.6463 2.9532
H 69 1.8269 2.9499 3.0557 10.0004 2.1562 2.6463
H 70 9.2079 10.1226 9.3373 1.0009 11.3993 10.8610
H 71 2.8395 3.1811 3.5194 10.9611 1.9301 2.6421
H 72 3.6493 3.3548 3.8564 11.6648 1.8777 2.6727
H 73 3.4534 2.5410 3.1165 11.1807 1.0254 1.8216
H 67 H 68 H 69 H 70 H 71 H 72
------------------------------------------------------------------
H 67 0.0000
H 68 1.3135 0.0000
H 69 0.5870 0.7971 0.0000
H 70 11.2883 10.2833 11.0012 0.0000
H 71 0.6950 1.8217 1.0254 11.9619 0.0000
H 72 1.4157 2.6726 1.8777 12.6639 0.8768 0.0000
H 73 1.3470 2.6420 1.9300 12.1744 1.2400 0.8769
H 73
-----------
H 73 0.0000
ATOMIC CHARGES
O 1 -0.3447974249
O 2 -0.3480462838
O 3 -0.2967994135
O 4 -0.3917766267
C 5 -0.0231351547
C 6 0.0349034474
C 7 -0.0335009795
C 8 0.0051835847
C 9 -0.0255856413
C 10 -0.0255993291
C 11 0.0663678486
C 12 -0.0221919950
C 13 0.0164117739
C 14 -0.0330192018
C 15 0.0099831208
C 16 -0.0493813212
C 17 0.1401086092
C 18 0.1731939196
C 19 -0.0493572139
C 20 -0.0522120857
C 21 -0.0447630013
C 22 -0.0235131096
C 23 -0.0590340020
C 24 -0.0263359887
C 25 -0.0571579485
C 26 0.0020062789
C 27 0.0555424767
C 28 -0.0434989416
C 29 -0.0201102489
C 30 0.0535045847
C 31 -0.0603232704
H 32 0.0313741523
H 33 0.0306671030
H 34 0.0339478832
H 35 0.0312885541
H 36 0.0600121661
H 37 0.0293253064
H 38 0.0293253064
H 39 0.0353691322
H 40 0.0306916746
H 41 0.0344682627
H 42 0.0344682627
H 43 0.0268200525
H 44 0.0268200525
H 45 0.0268204404
H 46 0.0268204404
H 47 0.0239275149
H 48 0.0239275149
H 49 0.0239275149
H 50 0.0271484875
H 51 0.0271484875
H 52 0.0292870713
H 53 0.0292870713
H 54 0.0235244071
H 55 0.0235244071
H 56 0.0235244071
H 57 0.0290196758
H 58 0.0290196758
H 59 0.0234172590
H 60 0.0234172590
H 61 0.0234172590
H 62 0.0317082438
H 63 0.0317082438
H 64 0.0593143284
H 65 0.0270217873
H 66 0.0270217873
H 67 0.0320253970
H 68 0.0563421799
H 69 0.0563421799
H 70 0.2097762551
H 71 0.0233121110
H 72 0.0233121110
H 73 0.0233121110
BOND ANGLES
18 1 11 C3 O3 C3 108.097
1 11 12 O3 C3 C3 144.044
1 11 36 O3 C3 HC 72.016
11 1 18 C3 O3 C3 108.097
1 18 26 O3 C3 C3 65.952
30 2 18 C3 O3 C3 120.001
2 18 26 O3 C3 C3 119.996
18 2 30 C3 O3 C3 120.001
2 30 68 O3 C3 HC 79.999
2 30 69 O3 C3 HC 160.000
70 4 27 HO O3 C3 119.997
4 27 64 O3 C3 HC 60.105
27 4 70 C3 O3 HO 119.997
7 5 6 C3 C3 C3 119.999
5 6 8 C3 C3 C3 107.854
5 6 17 C3 C3 C2 120.001
5 6 20 C3 C3 C3 179.974
12 5 6 C3 C3 C3 107.852
5 6 8 C3 C3 C3 107.854
5 6 17 C3 C3 C2 120.001
5 6 20 C3 C3 C3 179.974
32 5 6 HC C3 C3 173.931
5 6 8 C3 C3 C3 107.854
5 6 17 C3 C3 C2 120.001
5 6 20 C3 C3 C3 179.974
6 5 7 C3 C3 C3 119.999
5 7 9 C3 C3 C3 120.001
5 7 16 C3 C3 C3 119.120
5 7 33 C3 C3 HC 59.565
12 5 7 C3 C3 C3 132.149
5 7 9 C3 C3 C3 120.001
5 7 16 C3 C3 C3 119.120
5 7 33 C3 C3 HC 59.565
32 5 7 HC C3 C3 66.070
5 7 9 C3 C3 C3 120.001
5 7 16 C3 C3 C3 119.120
5 7 33 C3 C3 HC 59.565
6 5 12 C3 C3 C3 107.852
5 12 37 C3 C3 HC 167.934
5 12 38 C3 C3 HC 83.962
7 5 12 C3 C3 C3 132.149
5 12 37 C3 C3 HC 167.934
5 12 38 C3 C3 HC 83.962
32 5 12 HC C3 C3 66.079
5 12 37 C3 C3 HC 167.934
5 12 38 C3 C3 HC 83.962
6 5 32 C3 C3 HC 173.931
7 5 32 C3 C3 HC 66.070
12 5 32 C3 C3 HC 66.079
17 6 8 C2 C3 C3 132.146
6 8 11 C3 C3 C3 108.097
6 8 13 C3 C3 C3 144.053
6 8 34 C3 C3 HC 72.030
20 6 8 C3 C3 C3 72.146
6 8 11 C3 C3 C3 108.097
6 8 13 C3 C3 C3 144.053
6 8 34 C3 C3 HC 72.030
8 6 17 C3 C3 C2 132.146
20 6 17 C3 C3 C2 59.999
8 6 20 C3 C3 C3 72.146
6 20 47 C3 C3 HC 90.004
6 20 48 C3 C3 HC 179.974
6 20 49 C3 C3 HC 90.001
17 6 20 C2 C3 C3 59.999
6 20 47 C3 C3 HC 90.004
6 20 48 C3 C3 HC 179.974
6 20 49 C3 C3 HC 90.001
16 7 9 C3 C3 C3 120.879
7 9 10 C3 C3 C3 120.884
7 9 15 C3 C3 C3 120.001
7 9 35 C3 C3 HC 179.566
33 7 9 HC C3 C3 179.566
7 9 10 C3 C3 C3 120.884
7 9 15 C3 C3 C3 120.001
7 9 35 C3 C3 HC 179.566
9 7 16 C3 C3 C3 120.879
7 16 19 C3 C3 C3 119.566
7 16 43 C3 C3 HC 80.143
7 16 44 C3 C3 HC 160.289
33 7 16 HC C3 C3 59.556
7 16 19 C3 C3 C3 119.566
7 16 43 C3 C3 HC 80.143
7 16 44 C3 C3 HC 160.289
9 7 33 C3 C3 HC 179.566
16 7 33 C3 C3 HC 59.556
13 8 11 C3 C3 C3 107.850
8 11 12 C3 C3 C3 108.101
8 11 36 C3 C3 HC 179.871
34 8 11 HC C3 C3 179.873
8 11 12 C3 C3 C3 108.101
8 11 36 C3 C3 HC 179.871
11 8 13 C3 C3 C3 107.850
8 13 18 C3 C3 C3 108.100
8 13 25 C3 C3 C3 125.952
8 13 39 C3 C3 HC 171.073
34 8 13 HC C3 C3 72.023
8 13 18 C3 C3 C3 108.100
8 13 25 C3 C3 C3 125.952
8 13 39 C3 C3 HC 171.073
11 8 34 C3 C3 HC 179.873
13 8 34 C3 C3 HC 72.023
15 9 10 C3 C3 C3 119.116
9 10 14 C3 C3 C3 119.561
9 10 21 C3 C3 C3 119.558
9 10 23 C3 C3 C3 60.440
35 9 10 HC C3 C3 59.551
9 10 14 C3 C3 C3 119.561
9 10 21 C3 C3 C3 119.558
9 10 23 C3 C3 C3 60.440
10 9 15 C3 C3 C3 119.116
9 15 17 C3 C3 C2 119.999
9 15 41 C3 C3 HC 79.999
9 15 42 C3 C3 HC 159.996
35 9 15 HC C3 C3 59.565
9 15 17 C3 C3 C2 119.999
9 15 41 C3 C3 HC 79.999
9 15 42 C3 C3 HC 159.996
10 9 35 C3 C3 HC 59.551
15 9 35 C3 C3 HC 59.565
21 10 14 C3 C3 C3 120.881
10 14 19 C3 C3 C3 119.555
10 14 22 C3 C3 C3 120.886
10 14 40 C3 C3 HC 179.330
23 10 14 C3 C3 C3 179.974
10 14 19 C3 C3 C3 119.555
10 14 22 C3 C3 C3 120.886
10 14 40 C3 C3 HC 179.330
14 10 21 C3 C3 C3 120.881
10 21 24 C3 C3 C3 119.556
10 21 50 C3 C3 HC 160.295
10 21 51 C3 C3 HC 80.146
23 10 21 C3 C3 C3 59.118
10 21 24 C3 C3 C3 119.556
10 21 50 C3 C3 HC 160.295
10 21 51 C3 C3 HC 80.146
14 10 23 C3 C3 C3 179.974
10 23 54 C3 C3 HC 89.994
10 23 55 C3 C3 HC 179.974
10 23 56 C3 C3 HC 89.998
21 10 23 C3 C3 C3 59.118
10 23 54 C3 C3 HC 89.994
10 23 55 C3 C3 HC 179.974
10 23 56 C3 C3 HC 89.998
36 11 12 HC C3 C3 72.028
11 12 37 C3 C3 HC 83.969
11 12 38 C3 C3 HC 167.942
12 11 36 C3 C3 HC 72.028
38 12 37 HC C3 HC 83.973
37 12 38 HC C3 HC 83.973
25 13 18 C3 C3 C3 125.948
13 18 26 C3 C3 C3 174.051
39 13 18 HC C3 C3 62.973
13 18 26 C3 C3 C3 174.051
18 13 25 C3 C3 C3 125.948
13 25 59 C3 C3 HC 89.992
13 25 60 C3 C3 HC 179.974
13 25 61 C3 C3 HC 90.001
39 13 25 HC C3 C3 62.975
13 25 59 C3 C3 HC 89.992
13 25 60 C3 C3 HC 179.974
13 25 61 C3 C3 HC 90.001
18 13 39 C3 C3 HC 62.973
25 13 39 C3 C3 HC 62.975
22 14 19 C3 C3 C3 119.559
14 19 45 C3 C3 HC 160.300
14 19 46 C3 C3 HC 80.146
40 14 19 HC C3 C3 59.775
14 19 45 C3 C3 HC 160.300
14 19 46 C3 C3 HC 80.146
19 14 22 C3 C3 C3 119.559
14 22 27 C3 C3 C3 119.559
14 22 52 C3 C3 HC 80.150
14 22 53 C3 C3 HC 160.294
40 14 22 HC C3 C3 59.784
14 22 27 C3 C3 C3 119.559
14 22 52 C3 C3 HC 80.150
14 22 53 C3 C3 HC 160.294
19 14 40 C3 C3 HC 59.775
22 14 40 C3 C3 HC 59.784
41 15 17 HC C3 C2 160.003
42 15 17 HC C3 C2 80.006
17 15 41 C2 C3 HC 160.003
42 15 41 HC C3 HC 79.997
17 15 42 C2 C3 HC 80.006
41 15 42 HC C3 HC 79.997
43 16 19 HC C3 C3 160.291
16 19 45 C3 C3 HC 80.145
16 19 46 C3 C3 HC 160.299
44 16 19 HC C3 C3 80.145
16 19 45 C3 C3 HC 80.145
16 19 46 C3 C3 HC 160.299
19 16 43 C3 C3 HC 160.291
44 16 43 HC C3 HC 80.146
19 16 44 C3 C3 HC 80.145
43 16 44 HC C3 HC 80.146
46 19 45 HC C3 HC 80.154
45 19 46 HC C3 HC 80.154
48 20 47 HC C3 HC 90.000
49 20 47 HC C3 HC 179.974
47 20 48 HC C3 HC 90.000
49 20 48 HC C3 HC 89.995
47 20 49 HC C3 HC 179.974
48 20 49 HC C3 HC 89.995
50 21 24 HC C3 C3 80.150
21 24 27 C3 C3 C3 119.560
21 24 57 C3 C3 HC 160.286
21 24 58 C3 C3 HC 80.146
51 21 24 HC C3 C3 160.298
21 24 27 C3 C3 C3 119.560
21 24 57 C3 C3 HC 160.286
21 24 58 C3 C3 HC 80.146
24 21 50 C3 C3 HC 80.150
51 21 50 HC C3 HC 80.149
24 21 51 C3 C3 HC 160.298
50 21 51 HC C3 HC 80.149
52 22 27 HC C3 C3 160.291
22 27 64 C3 C3 HC 179.677
53 22 27 HC C3 C3 80.147
22 27 64 C3 C3 HC 179.677
27 22 52 C3 C3 HC 160.291
53 22 52 HC C3 HC 80.144
27 22 53 C3 C3 HC 80.147
52 22 53 HC C3 HC 80.144
55 23 54 HC C3 HC 90.000
56 23 54 HC C3 HC 179.974
54 23 55 HC C3 HC 90.000
56 23 55 HC C3 HC 90.008
54 23 56 HC C3 HC 179.974
55 23 56 HC C3 HC 90.008
57 24 27 HC C3 C3 80.154
24 27 64 C3 C3 HC 60.118
58 24 27 HC C3 C3 160.294
24 27 64 C3 C3 HC 60.118
27 24 57 C3 C3 HC 80.154
58 24 57 HC C3 HC 80.140
27 24 58 C3 C3 HC 160.294
57 24 58 HC C3 HC 80.140
60 25 59 HC C3 HC 90.013
61 25 59 HC C3 HC 179.974
59 25 60 HC C3 HC 90.013
61 25 60 HC C3 HC 89.994
59 25 61 HC C3 HC 179.974
60 25 61 HC C3 HC 89.994
62 26 28 HC C3 C3 79.999
26 28 29 C3 C3 C3 120.000
26 28 65 C3 C3 HC 159.996
26 28 66 C3 C3 HC 79.994
63 26 28 HC C3 C3 160.003
26 28 29 C3 C3 C3 120.000
26 28 65 C3 C3 HC 159.996
26 28 66 C3 C3 HC 79.994
28 26 62 C3 C3 HC 79.999
63 26 62 HC C3 HC 80.003
28 26 63 C3 C3 HC 160.003
62 26 63 HC C3 HC 80.003
65 28 29 HC C3 C3 80.004
28 29 30 C3 C3 C3 120.000
28 29 31 C3 C3 C3 119.995
28 29 67 C3 C3 HC 179.974
66 28 29 HC C3 C3 160.006
28 29 30 C3 C3 C3 120.000
28 29 31 C3 C3 C3 119.995
28 29 67 C3 C3 HC 179.974
29 28 65 C3 C3 HC 80.004
66 28 65 HC C3 HC 80.002
29 28 66 C3 C3 HC 160.006
65 28 66 HC C3 HC 80.002
31 29 30 C3 C3 C3 120.006
29 30 68 C3 C3 HC 159.998
29 30 69 C3 C3 HC 79.997
67 29 30 HC C3 C3 60.009
29 30 68 C3 C3 HC 159.998
29 30 69 C3 C3 HC 79.997
30 29 31 C3 C3 C3 120.006
29 31 71 C3 C3 HC 89.998
29 31 72 C3 C3 HC 179.974
29 31 73 C3 C3 HC 89.998
67 29 31 HC C3 C3 59.997
29 31 71 C3 C3 HC 89.998
29 31 72 C3 C3 HC 179.974
29 31 73 C3 C3 HC 89.998
30 29 67 C3 C3 HC 60.009
31 29 67 C3 C3 HC 59.997
69 30 68 HC C3 HC 80.001
68 30 69 HC C3 HC 80.001
72 31 71 HC C3 HC 89.992
73 31 71 HC C3 HC 179.974
71 31 72 HC C3 HC 89.992
73 31 72 HC C3 HC 90.012
71 31 73 HC C3 HC 179.974
72 31 73 HC C3 HC 90.012
TORSION ANGLES
18 1 11 8 0.026
18 1 11 12 179.974
18 1 11 36 179.974
11 1 18 2 0.026
11 1 18 13 0.026
11 1 18 26 179.974
30 2 18 1 179.974
30 2 18 13 179.974
30 2 18 26 0.026
18 2 30 29 0.026
18 2 30 68 179.974
18 2 30 69 179.974
70 4 27 22 179.974
70 4 27 24 0.026
70 4 27 64 0.026
7 5 6 8 179.974
7 5 6 17 0.026
7 5 6 20 0.026
12 5 6 8 0.026
12 5 6 17 179.974
12 5 6 20 179.974
32 5 6 8 0.026
32 5 6 17 179.974
32 5 6 20 179.974
6 5 7 9 0.026
6 5 7 16 179.974
6 5 7 33 179.974
12 5 7 9 179.974
12 5 7 16 0.026
12 5 7 33 0.026
32 5 7 9 179.974
32 5 7 16 0.026
32 5 7 33 0.026
6 5 12 11 0.026
6 5 12 37 179.974
6 5 12 38 179.974
7 5 12 11 179.974
7 5 12 37 0.026
7 5 12 38 0.026
32 5 12 11 179.974
32 5 12 37 0.026
32 5 12 38 0.026
5 6 8 11 0.026
5 6 8 13 179.974
5 6 8 34 179.974
17 6 8 11 179.974
17 6 8 13 0.026
17 6 8 34 0.026
20 6 8 11 179.974
20 6 8 13 0.026
20 6 8 34 0.026
5 6 17 3 179.974
5 6 17 15 0.026
8 6 17 3 0.026
8 6 17 15 179.974
20 6 17 3 0.026
20 6 17 15 179.974
5 6 20 47 0.026
5 6 20 48 179.974
5 6 20 49 179.974
8 6 20 47 179.974
8 6 20 48 0.026
8 6 20 49 0.026
17 6 20 47 0.026
17 6 20 48 179.974
17 6 20 49 179.974
5 7 9 10 179.974
5 7 9 15 0.026
5 7 9 35 0.026
16 7 9 10 0.026
16 7 9 15 179.974
16 7 9 35 179.974
33 7 9 10 179.974
33 7 9 15 0.026
33 7 9 35 0.026
5 7 16 19 179.974
5 7 16 43 0.026
5 7 16 44 0.026
9 7 16 19 0.026
9 7 16 43 179.974
9 7 16 44 179.974
33 7 16 19 179.974
33 7 16 43 0.026
33 7 16 44 0.026
6 8 11 1 179.974
6 8 11 12 0.026
6 8 11 36 179.974
13 8 11 1 0.026
13 8 11 12 179.974
13 8 11 36 0.026
34 8 11 1 0.026
34 8 11 12 179.974
34 8 11 36 0.026
6 8 13 18 179.974
6 8 13 25 0.026
6 8 13 39 179.974
11 8 13 18 0.026
11 8 13 25 179.974
11 8 13 39 0.026
34 8 13 18 179.974
34 8 13 25 0.026
34 8 13 39 179.974
7 9 10 14 0.026
7 9 10 21 179.974
7 9 10 23 179.974
15 9 10 14 179.974
15 9 10 21 0.026
15 9 10 23 0.026
35 9 10 14 179.974
35 9 10 21 0.026
35 9 10 23 0.026
7 9 15 17 0.026
7 9 15 41 179.974
7 9 15 42 179.974
10 9 15 17 179.974
10 9 15 41 0.026
10 9 15 42 0.026
35 9 15 17 179.974
35 9 15 41 0.026
35 9 15 42 0.026
9 10 14 19 0.026
9 10 14 22 179.974
9 10 14 40 0.026
21 10 14 19 179.974
21 10 14 22 0.026
21 10 14 40 179.974
23 10 14 19 179.974
23 10 14 22 0.026
23 10 14 40 179.974
9 10 21 24 179.974
9 10 21 50 0.026
9 10 21 51 0.026
14 10 21 24 0.026
14 10 21 50 179.974
14 10 21 51 179.974
23 10 21 24 179.974
23 10 21 50 0.026
23 10 21 51 0.026
9 10 23 54 179.974
9 10 23 55 179.974
9 10 23 56 0.026
14 10 23 54 0.026
14 10 23 55 0.026
14 10 23 56 179.974
21 10 23 54 0.026
21 10 23 55 0.026
21 10 23 56 179.974
1 11 12 5 179.974
1 11 12 37 0.026
1 11 12 38 0.026
8 11 12 5 0.026
8 11 12 37 179.974
8 11 12 38 179.974
36 11 12 5 179.974
36 11 12 37 0.026
36 11 12 38 0.026
8 13 18 1 0.026
8 13 18 2 179.974
8 13 18 26 0.026
25 13 18 1 179.974
25 13 18 2 0.026
25 13 18 26 179.974
39 13 18 1 179.974
39 13 18 2 0.026
39 13 18 26 179.974
8 13 25 59 0.026
8 13 25 60 179.974
8 13 25 61 179.974
18 13 25 59 179.974
18 13 25 60 0.026
18 13 25 61 0.026
39 13 25 59 179.974
39 13 25 60 0.026
39 13 25 61 0.026
10 14 19 16 0.026
10 14 19 45 179.974
10 14 19 46 179.974
22 14 19 16 179.974
22 14 19 45 0.026
22 14 19 46 0.026
40 14 19 16 179.974
40 14 19 45 0.026
40 14 19 46 0.026
10 14 22 27 0.026
10 14 22 52 179.974
10 14 22 53 179.974
19 14 22 27 179.974
19 14 22 52 0.026
19 14 22 53 0.026
40 14 22 27 179.974
40 14 22 52 0.026
40 14 22 53 0.026
9 15 17 3 179.974
9 15 17 6 0.026
41 15 17 3 0.026
41 15 17 6 179.974
42 15 17 3 0.026
42 15 17 6 179.974
7 16 19 14 0.026
7 16 19 45 179.974
7 16 19 46 179.974
43 16 19 14 179.974
43 16 19 45 0.026
43 16 19 46 0.026
44 16 19 14 179.974
44 16 19 45 0.026
44 16 19 46 0.026
1 18 26 28 179.974
1 18 26 62 0.026
1 18 26 63 0.026
2 18 26 28 0.026
2 18 26 62 179.974
2 18 26 63 179.974
13 18 26 28 179.974
13 18 26 62 0.026
13 18 26 63 0.026
10 21 24 27 0.026
10 21 24 57 179.974
10 21 24 58 179.974
50 21 24 27 179.974
50 21 24 57 0.026
50 21 24 58 0.026
51 21 24 27 179.974
51 21 24 57 0.026
51 21 24 58 0.026
14 22 27 4 179.974
14 22 27 24 0.026
14 22 27 64 0.026
52 22 27 4 0.026
52 22 27 24 179.974
52 22 27 64 179.974
53 22 27 4 0.026
53 22 27 24 179.974
53 22 27 64 179.974
21 24 27 4 179.974
21 24 27 22 0.026
21 24 27 64 179.974
57 24 27 4 0.026
57 24 27 22 179.974
57 24 27 64 0.026
58 24 27 4 0.026
58 24 27 22 179.974
58 24 27 64 0.026
18 26 28 29 0.026
18 26 28 65 179.974
18 26 28 66 179.974
62 26 28 29 179.974
62 26 28 65 0.026
62 26 28 66 0.026
63 26 28 29 179.974
63 26 28 65 0.026
63 26 28 66 0.026
26 28 29 30 0.026
26 28 29 31 179.974
26 28 29 67 179.974
65 28 29 30 179.974
65 28 29 31 0.026
65 28 29 67 0.026
66 28 29 30 179.974
66 28 29 31 0.026
66 28 29 67 0.026
28 29 30 2 0.026
28 29 30 68 179.974
28 29 30 69 179.974
31 29 30 2 179.974
31 29 30 68 0.026
31 29 30 69 0.026
67 29 30 2 179.974
67 29 30 68 0.026
67 29 30 69 0.026
28 29 31 71 179.974
28 29 31 72 179.974
28 29 31 73 0.026
30 29 31 71 0.026
30 29 31 72 0.026
30 29 31 73 179.974
67 29 31 71 0.026
67 29 31 72 0.026
67 29 31 73 179.974
CHIRAL ATOMS
C 5 is chiral: counterclockwise
C 6 is chiral: counterclockwise
C 7 is chiral: counterclockwise
C 8 is chiral: counterclockwise
C 9 is chiral: counterclockwise
C 10 is chiral: counterclockwise
C 11 is chiral: counterclockwise
C 13 is chiral: counterclockwise
C 14 is chiral: counterclockwise
C 18 is chiral: counterclockwise
C 27 is chiral: counterclockwise
C 29 is chiral: counterclockwise
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