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2,2'-[(1,8-Dioxo-4-octene-1,8-diyl)bis(oxy-3,1-propanediyl)]bis[1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]isoquinolinium |
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ID: API-28682 CAS:106791-40-6 Supplier:APIchem SMILES:O(CCC[N+]1([C@@H](c2c(CC1)cc(OC)c(OC)c2)Cc1cc(OC)c(OC)c(OC)c1)C)C(=O)CC/C=C/CCC(=O)OCCC[N+]1([C@@H](c2c(CC1)cc(OC)c(OC)c2)Cc1cc(OC)c(OC)c(OC)c1)C ChemMol.com FORMULA: C58H80N2O14
MASS: 1029.2608
EXACT MASS: 1028.5609553
TOTAL CHARGE: 2
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 O 5 O 6
------------------------------------------------------------------
O 1 0.0000
O 2 7.8102 0.0000
O 3 7.7326 15.4909 0.0000
O 4 15.4909 7.7326 23.2061 0.0000
O 5 14.8570 7.3990 22.5841 2.0482 0.0000
O 6 7.3990 14.8570 2.0482 22.5841 22.1349 0.0000
O 7 15.8174 8.0110 23.4983 0.9781 3.0248 22.7968
O 8 8.0110 15.8174 0.9781 23.4983 22.7968 3.0248
O 9 15.8974 8.3772 23.2943 4.3636 6.2867 22.3128
O 10 8.3772 15.8974 4.3636 23.2943 22.3128 6.2867
O 11 16.7623 9.0058 24.3307 2.9766 5.0245 23.4800
O 12 9.0058 16.7623 2.9766 24.3307 23.4800 5.0245
O 13 7.0000 1.7321 14.4806 9.0041 8.9204 13.6713
O 14 1.7321 7.0000 9.0041 14.4806 13.6713 8.9204
N 15 11.2694 3.4641 18.9251 4.4272 4.6528 18.2162
N 16 3.4641 11.2694 4.4272 18.9251 18.2162 4.6528
C 17 4.4641 12.2685 3.5302 19.9184 19.1928 4.0692
C 18 12.2685 4.4641 19.9184 3.5302 4.0692 19.1928
C 19 10.8447 3.0880 18.5541 4.6528 4.4272 17.9449
C 20 3.0880 10.8447 4.6528 18.5541 17.9449 4.4272
C 21 2.6458 10.3923 5.4215 18.0102 17.2637 5.6072
C 22 10.3923 2.6458 18.0102 5.4215 5.6072 17.2637
C 23 12.8312 5.0390 20.5285 2.7152 3.0693 19.8768
C 24 5.0391 12.8313 2.7151 20.5286 19.8769 3.0692
C 25 11.4774 3.8730 19.2077 4.0692 3.5302 18.6748
C 26 3.8730 11.4774 4.0692 19.2077 18.6748 3.5302
C 27 11.2694 3.6056 18.8327 4.9080 5.4483 18.0220
C 28 3.6056 11.2694 4.9080 18.8327 18.0220 5.4483
C 29 5.0391 12.7635 3.6625 20.3383 19.5236 4.6483
C 30 12.7635 5.0391 20.3383 3.6625 4.6483 19.5236
C 31 4.7884 12.4599 3.0692 20.1871 19.6287 2.7151
C 32 12.4598 4.7883 20.1870 3.0693 2.7152 19.6286
C 33 9.5394 1.7321 17.2065 6.0578 5.9327 16.5312
C 34 1.7321 9.5394 6.0578 17.2065 16.5312 5.9327
C 35 6.0655 13.8657 1.7701 21.5564 20.8843 2.7151
C 36 13.8657 6.0655 21.5564 1.7701 2.7151 20.8843
C 37 13.7631 6.0266 21.3361 3.0456 4.4178 20.5111
C 38 6.0267 13.7632 3.0455 21.3362 20.5112 4.4177
C 39 5.6295 13.1462 2.7151 20.8783 20.3926 1.7701
C 40 13.1462 5.6295 20.8783 2.7151 1.7701 20.3926
C 41 1.0001 8.6602 7.0348 16.2872 15.5720 6.9274
C 42 8.6602 1.0001 16.2872 7.0348 6.9274 15.5720
C 43 14.5029 6.7632 22.2224 0.9999 1.7701 21.6199
C 44 6.7632 14.5029 0.9999 22.2224 21.6199 1.7701
C 45 6.5707 14.1616 1.7701 21.8941 21.3823 0.9999
C 46 14.1616 6.5707 21.8941 1.7701 0.9999 21.3823
C 47 6.6922 14.3115 3.6369 21.7977 20.8930 5.2502
C 48 14.3114 6.6921 21.7976 3.6370 5.2502 20.8929
C 49 6.4641 14.2671 2.0458 21.9069 21.1527 3.5182
C 50 14.2671 6.4641 21.9069 2.0458 3.5182 21.1527
C 51 7.4641 15.2665 1.7455 22.9018 22.1352 3.6453
C 52 15.2665 7.4641 22.9018 1.7455 3.6453 22.1352
C 53 7.6625 15.3080 3.4769 22.7974 21.8872 5.3361
C 54 15.3080 7.6625 22.7974 3.4769 5.3361 21.8872
C 55 15.7626 8.0111 23.3323 2.6455 4.6191 22.4895
C 56 8.0111 15.7626 2.6455 23.3323 22.4895 4.6191
C 57 1.0000 6.9282 8.6940 14.5663 13.8903 8.3987
C 58 6.9282 1.0000 14.5663 8.6940 8.3987 13.8903
C 59 8.4494 16.1332 1.0000 23.8628 23.3021 1.7779
C 60 16.1332 8.4494 23.8628 1.0000 1.7779 23.3021
C 61 7.4346 14.6382 3.0482 22.3388 21.9779 1.0000
C 62 14.6382 7.4346 22.3388 3.0482 1.0000 21.9779
C 63 1.7320 6.0827 9.4281 13.7794 13.1978 8.9607
C 64 6.0827 1.7320 13.7794 9.4281 8.9607 13.1978
C 65 5.1961 2.6457 12.8484 10.3769 9.9542 12.2226
C 66 2.6457 5.1961 10.3769 12.8484 12.2226 9.9542
C 67 16.8139 9.0059 24.4900 1.6788 3.6138 23.7746
C 68 9.0058 16.8138 1.6788 24.4899 23.7745 3.6138
C 69 15.5435 8.2288 22.8242 5.2088 7.0471 21.7745
C 70 8.2288 15.5436 5.2087 22.8243 21.7746 7.0470
C 71 17.3022 9.6213 24.7969 3.9764 6.0245 23.8772
C 72 9.6213 17.3022 3.9764 24.7969 23.8772 6.0245
C 73 4.3589 3.4641 12.0738 11.1348 10.5756 11.5600
C 74 3.4641 4.3589 11.1348 12.0738 11.5600 10.5756
H 75 4.1887 11.9484 4.0770 19.5563 18.7829 4.6892
H 76 11.9484 4.1887 19.5563 4.0770 4.6892 18.7829
H 77 2.7919 10.4336 5.0669 18.1588 17.6038 4.6086
H 78 2.5327 10.3288 5.2032 18.0218 17.3813 5.0464
H 79 10.4336 2.7919 18.1588 5.0669 4.6086 17.6038
H 80 10.3288 2.5327 18.0218 5.2032 5.0464 17.3813
H 81 10.0051 2.4060 17.5730 5.9868 6.2257 16.7812
H 82 10.8013 3.1513 18.3681 5.2891 5.7030 17.5656
H 83 2.4060 10.0051 5.9868 17.5730 16.7812 6.2257
H 84 3.1513 10.8013 5.2891 18.3681 17.5656 5.7030
H 85 4.2715 11.7161 4.0064 19.4480 18.9732 3.1638
H 86 3.4760 10.9519 4.6561 18.6845 18.1898 3.9544
H 87 11.7161 4.2715 19.4480 4.0064 3.1638 18.9732
H 88 10.9519 3.4760 18.6845 4.6561 3.9544 18.1898
H 89 10.6501 3.0148 18.2142 5.4331 5.8176 17.4111
H 90 11.3139 3.8243 18.8020 5.2798 5.9726 17.9286
H 91 11.8888 4.2047 19.4514 4.4077 5.1277 18.6335
H 92 3.0148 10.6501 5.4331 18.2142 17.4111 5.8176
H 93 3.8243 11.3139 5.2798 18.8020 17.9286 5.9726
H 94 4.2047 11.8888 4.4077 19.4514 18.6335 5.1277
H 95 12.1893 4.5122 19.7434 4.2307 5.0647 18.9147
H 96 12.9030 5.2824 20.4137 4.0537 5.1973 19.5412
H 97 4.5122 12.1894 4.2306 19.7435 18.9148 5.0646
H 98 5.2824 12.9030 4.0537 20.4137 19.5412 5.1973
H 99 2.1829 9.9725 5.5498 17.6686 17.0371 5.3322
H 100 1.4155 9.1796 6.3284 16.8814 16.2696 6.0040
H 101 9.9725 2.1829 17.6686 5.5498 5.3322 17.0371
H 102 9.1796 1.4155 16.8814 6.3284 6.0040 16.2696
H 103 14.1268 6.3170 21.7870 1.8858 3.2147 21.0621
H 104 6.3170 14.1268 1.8858 21.7870 21.0621 3.2147
H 105 12.9802 5.6347 20.7042 3.2147 1.8858 20.2770
H 106 5.6347 12.9802 3.2147 20.7042 20.2770 1.8858
H 107 8.2753 1.0813 15.8459 7.5709 7.5291 15.0811
H 108 9.0713 1.5969 16.6406 6.8330 6.9059 15.8626
H 109 1.0813 8.2753 7.5709 15.8459 15.0811 7.5291
H 110 1.5969 9.0713 6.8330 16.6406 15.8626 6.9059
H 111 14.0600 6.5591 21.4816 4.2435 5.7978 20.5321
H 112 6.5591 14.0600 4.2435 21.4816 20.5321 5.7978
H 113 13.9868 6.1775 21.6609 1.8329 3.0021 20.9585
H 114 6.1775 13.9868 1.8329 21.6609 20.9585 3.0021
H 115 16.6037 8.8746 24.3274 1.1766 2.3978 23.7312
H 116 16.5491 8.9211 24.2816 1.6200 1.8772 23.7574
H 117 15.6730 8.0494 23.4054 1.1766 1.1580 22.8817
H 118 8.8746 16.6037 1.1766 24.3274 23.7312 2.3978
H 119 8.9211 16.5491 1.6200 24.2816 23.7574 1.8772
H 120 8.0494 15.6730 1.1766 23.4054 22.8817 1.1580
H 121 8.0516 15.2478 3.1122 22.9434 22.5924 1.1767
H 122 7.5236 14.5355 3.6682 22.2079 21.9029 1.6200
H 123 6.8182 14.0295 3.1091 21.7350 21.3637 1.1767
H 124 15.2478 8.0516 22.9434 3.1122 1.1767 22.5924
H 125 14.5355 7.5236 22.2079 3.6682 1.6200 21.9029
H 126 14.0295 6.8182 21.7350 3.1091 1.1767 21.3637
H 127 1.4155 6.5338 8.9572 14.2557 13.7260 8.4124
H 128 2.1829 5.7469 9.7469 13.4741 12.9755 9.1600
H 129 6.5338 1.4155 14.2557 8.9572 8.4124 13.7260
H 130 5.7469 2.1829 13.4741 9.7469 9.1600 12.9755
H 131 4.8211 3.1512 12.3961 10.8753 10.5141 11.7092
H 132 5.6148 2.4059 13.1892 10.1055 9.7994 12.4806
H 133 3.1512 4.8211 10.8753 12.3961 11.7092 10.5141
H 134 2.4059 5.6148 10.1055 13.1892 12.4806 9.7994
H 135 8.9675 16.7749 2.0716 24.4189 23.6550 4.0905
H 136 9.6232 17.4319 2.2309 25.1050 24.3817 4.0605
H 137 9.0864 16.8755 1.4539 24.5763 23.9096 3.1868
H 138 16.7749 8.9675 24.4189 2.0716 4.0905 23.6550
H 139 17.4319 9.6232 25.1050 2.2309 4.0605 24.3817
H 140 16.8756 9.0865 24.5764 1.4540 3.1868 23.9097
H 141 7.6115 14.9587 4.9357 22.2732 21.2481 6.6852
H 142 8.1970 15.3528 5.7577 22.5501 21.4575 7.5466
H 143 8.8465 16.1310 5.5380 23.3787 22.3058 7.4431
H 144 14.9587 7.6115 22.2732 4.9357 6.6852 21.2481
H 145 15.3528 8.1970 22.5501 5.7577 7.5466 21.4575
H 146 16.1309 8.8465 23.3786 5.5380 7.4431 22.3057
H 147 9.1578 16.7923 4.0346 24.2555 23.3144 6.0630
H 148 10.0340 17.6571 4.5964 25.1016 24.1409 6.6444
H 149 10.1016 17.8191 4.0143 25.3419 24.4427 6.0495
H 150 16.7923 9.1578 24.2555 4.0346 6.0630 23.3144
H 151 17.6571 10.0340 25.1016 4.5964 6.6444 24.1409
H 152 17.8191 10.1016 25.3419 4.0143 6.0495 24.4427
H 153 4.4726 3.5191 12.2043 11.0547 10.3858 11.7899
H 154 3.5191 4.4726 11.0547 12.2043 11.7899 10.3858
O 7 O 8 O 9 O 10 O 11 O 12
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O 7 0.0000
O 8 23.8272 0.0000
O 9 3.4641 23.7544 0.0000
O 10 23.7544 3.4641 24.1828 0.0000
O 11 2.0000 24.7274 2.0000 24.8995 0.0000
O 12 24.7274 2.0000 24.8995 2.0000 25.7519 0.0000
O 13 9.1416 14.8929 8.8981 15.3208 9.8505 16.0015
O 14 14.8929 9.1416 15.3208 8.8981 16.0015 9.8505
N 15 4.5826 19.2709 5.1962 19.3366 5.5677 20.2257
N 16 19.2709 4.5826 19.3366 5.1962 20.2257 5.5677
C 17 20.2685 3.6055 20.3310 4.3589 21.2255 4.5826
C 18 3.6055 20.2685 4.3589 20.3310 4.5826 21.2255
C 19 5.0000 18.8550 6.0828 18.7629 6.2450 19.7287
C 20 18.8550 5.0000 18.7629 6.0828 19.7287 6.2450
C 21 18.3768 5.5371 18.5394 5.7616 19.3757 6.3765
C 22 5.5371 18.3768 5.7616 18.5394 6.3765 19.3757
C 23 3.0000 20.8422 4.5826 20.7590 4.3589 21.7281
C 24 20.8423 2.9999 20.7591 4.5826 21.7282 4.3589
C 25 4.5826 19.4704 6.2450 19.2259 6.0828 20.2685
C 26 19.4704 4.5826 19.2259 6.2450 20.2685 6.0828
C 27 4.8715 19.2259 4.7754 19.4705 5.5016 20.2685
C 28 19.2259 4.8715 19.4705 4.7754 20.2685 5.5016
C 29 20.7284 3.4641 20.9333 3.4641 21.7573 4.0000
C 30 3.4641 20.7284 3.4641 20.9333 4.0000 21.7573
C 31 20.4584 3.6055 20.2258 5.5678 21.2664 5.1961
C 32 3.6056 20.4583 5.5678 20.2257 5.1962 21.2663
C 33 6.2919 17.5436 6.7519 17.6158 7.2837 18.4940
C 34 17.5436 6.2919 17.6158 6.7519 18.4940 7.2837
C 35 21.8765 1.9585 21.7997 3.9654 22.7691 3.4201
C 36 1.9585 21.8765 3.9654 21.7997 3.4201 22.7691
C 37 2.6458 21.7281 2.6458 21.9237 3.0000 22.7557
C 38 21.7282 2.6457 21.9238 2.6457 22.7558 2.9999
C 39 21.1132 3.4804 20.7364 6.0348 21.8481 5.3153
C 40 3.4804 21.1132 6.0348 20.7364 5.3153 21.8481
C 41 16.6469 7.2283 16.8262 7.4017 17.6456 8.1063
C 42 7.2283 16.6469 7.4017 16.8262 8.1063 17.6456
C 43 1.6807 22.5082 4.5755 22.2945 3.5695 23.3327
C 44 22.5082 1.6807 22.2945 4.5755 23.3327 3.5695
C 45 22.1382 2.6441 21.7779 5.5992 22.8852 4.5907
C 46 2.6441 22.1382 5.5992 21.7779 4.5907 22.8852
C 47 22.2255 2.9999 22.5501 1.7320 23.3170 2.6457
C 48 3.0000 22.2254 1.7321 22.5501 2.6458 23.3170
C 49 22.2644 1.7320 22.3213 3.0000 23.2253 2.6457
C 50 1.7320 22.2644 3.0000 22.3213 2.6457 23.2253
C 51 23.2625 1.0000 23.3170 2.6457 24.2252 1.7320
C 52 1.0000 23.2625 2.6457 23.3170 1.7320 24.2252
C 53 23.2253 2.6457 23.5362 1.0000 24.3131 1.7320
C 54 2.6457 23.2253 1.0000 23.5362 1.7320 24.3131
C 55 1.7320 23.7277 1.7320 23.9069 1.0000 24.7531
C 56 23.7277 1.7320 23.9069 1.7320 24.7531 1.0000
C 57 14.9174 8.9352 15.1172 9.0760 15.9158 9.8369
C 58 8.9352 14.9174 9.0760 15.1172 9.8369 15.9158
C 59 24.1246 1.7437 23.8005 5.2068 24.8962 3.5959
C 60 1.7437 24.1246 5.2068 23.8005 3.5959 24.8962
C 61 22.5105 4.0246 21.8838 7.2496 23.1157 6.0244
C 62 4.0246 22.5105 7.2496 21.8838 6.0244 23.1157
C 63 14.0926 9.7347 14.1823 10.0382 15.0307 10.7311
C 64 9.7347 14.0926 10.0382 14.1823 10.7311 15.0307
C 65 10.6501 13.1887 10.7686 13.4143 11.5680 14.1867
C 66 13.1887 10.6501 13.4143 10.7686 14.1867 11.5680
C 67 1.0001 24.8230 3.6056 24.7532 1.7321 25.7273
C 68 24.8229 1.0000 24.7531 3.6055 25.7272 1.7320
C 69 4.3589 23.3170 1.0001 23.8792 3.0000 24.5233
C 70 23.3170 4.3589 23.8793 1.0000 24.5234 2.9999
C 71 3.0000 25.2250 1.7320 25.5116 1.0000 26.3062
C 72 25.2250 3.0000 25.5116 1.7320 26.3062 1.0000
C 73 11.4609 12.3699 11.7198 12.4720 12.4583 13.2992
C 74 12.3699 11.4609 12.4720 11.7198 13.2992 12.4583
H 75 19.9297 4.0601 20.0860 4.3318 20.9319 4.8212
H 76 4.0601 19.9297 4.3318 20.0860 4.8212 20.9319
H 77 18.4361 5.4894 18.2665 6.7004 19.2684 6.8165
H 78 18.3393 5.4894 18.3202 6.2748 19.2477 6.6108
H 79 5.4894 18.4361 6.7004 18.2665 6.8165 19.2684
H 80 5.4894 18.3393 6.2748 18.3202 6.6108 19.2477
H 81 6.0513 17.9621 5.9887 18.2190 6.7654 19.0053
H 82 5.2976 18.7590 5.2259 19.0051 5.9684 19.8004
H 83 17.9621 6.0513 18.2190 5.9887 19.0053 6.7654
H 84 18.7590 5.2976 19.0051 5.2259 19.8004 5.9684
H 85 19.6827 4.6338 19.3317 6.6108 20.4260 6.2747
H 86 18.9314 5.1956 18.6405 6.8164 19.7031 6.7003
H 87 4.6338 19.6827 6.6108 19.3317 6.2747 20.4260
H 88 5.1956 18.9314 6.8164 18.6405 6.7003 19.7031
H 89 5.4494 18.6060 5.3636 18.8587 6.1214 19.6500
H 90 5.1410 19.2241 4.6051 19.5788 5.5514 20.3197
H 91 4.3054 19.8457 4.1963 20.0828 4.8819 20.8871
H 92 18.6060 5.4494 18.8587 5.3636 19.6500 6.1214
H 93 19.2241 5.1410 19.5788 4.6051 20.3197 5.5514
H 94 19.8457 4.3054 20.0828 4.1963 20.8871 4.8819
H 95 4.0761 20.1418 3.8918 20.3887 4.5875 21.1890
H 96 3.7220 20.8304 3.1022 21.1346 3.9399 21.9077
H 97 20.1419 4.0760 20.3888 3.8917 21.1891 4.5875
H 98 20.8304 3.7220 21.1346 3.1022 21.9077 3.9399
H 99 17.9833 5.8466 17.9624 6.5935 18.8892 6.9639
H 100 17.1907 6.6421 17.1687 7.3081 18.0921 7.7475
H 101 5.8466 17.9833 6.5935 17.9624 6.9639 18.8892
H 102 6.6421 17.1907 7.3081 17.1687 7.7475 18.0921
H 103 1.7458 22.1312 3.3455 22.1401 2.9034 23.0677
H 104 22.1312 1.7458 22.1401 3.3455 23.0677 2.9034
H 105 4.0354 20.9121 6.6546 20.4415 5.9079 21.5966
H 106 20.9121 4.0354 20.4415 6.6546 21.5966 5.9079
H 107 7.7193 16.2305 7.6703 16.5143 8.4973 17.2779
H 108 6.9478 17.0274 6.8933 17.2981 7.7002 18.0727
H 109 16.2305 7.7193 16.5143 7.6703 17.2779 8.4973
H 110 17.0274 6.9478 17.2981 6.8933 18.0727 7.7002
H 111 3.6200 21.9310 1.8397 22.3434 3.1408 23.0634
H 112 21.9310 3.6200 22.3434 1.8397 23.0634 3.1408
H 113 1.8396 21.9949 3.6200 21.9680 3.1407 22.9131
H 114 21.9949 1.8396 21.9680 3.6200 22.9131 3.1407
H 115 1.5542 24.6048 4.9319 24.3316 3.1864 25.4041
H 116 2.3102 24.5253 5.7549 24.1298 4.0569 25.2603
H 117 2.1058 23.6510 5.5378 23.2739 4.0592 24.3934
H 118 24.6048 1.5542 24.3316 4.9319 25.4041 3.1864
H 119 24.5253 2.3102 24.1298 5.7549 25.2603 4.0569
H 120 23.6510 2.1058 23.2739 5.5378 24.3934 4.0592
H 121 23.1087 4.0839 22.4506 7.4297 23.6985 6.0650
H 122 22.3535 4.6445 21.6367 7.8513 22.9089 6.6444
H 123 21.9134 4.0603 21.3199 7.1193 22.5349 6.0476
H 124 4.0839 23.1087 7.4297 22.4506 6.0650 23.6985
H 125 4.6445 22.3535 7.8513 21.6367 6.6444 22.9089
H 126 4.0603 21.9134 7.1193 21.3199 6.0476 22.5349
H 127 14.5418 9.3058 14.5159 9.7923 15.4252 10.3845
H 128 13.7515 10.1023 13.7240 10.5521 14.6281 11.1755
H 129 9.3058 14.5418 9.7923 14.5159 10.3845 15.4252
H 130 10.1023 13.7515 10.5521 13.7240 11.1755 14.6281
H 131 11.1142 12.7677 11.0802 13.1265 11.9612 13.8269
H 132 10.3290 13.5644 10.2924 13.9027 11.1641 14.6204
H 133 12.7677 11.1142 13.1265 11.0802 13.8269 11.9612
H 134 13.5644 10.3290 13.9027 10.2924 14.6204 11.1641
H 135 24.7749 1.1766 24.7917 3.0148 25.7227 1.1121
H 136 25.4405 1.6200 25.3724 3.8242 26.3472 1.8397
H 137 24.8863 1.1766 24.7300 4.2047 25.7467 2.3520
H 138 1.1766 24.7749 3.0148 24.7917 1.1121 25.7227
H 139 1.6200 25.4405 3.8242 25.3724 1.8397 26.3472
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H 91 H 92 H 93 H 94 H 95 H 96
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H 97 H 98 H 99 H 100 H 101 H 102
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C 73 -0.0874060394
C 74 -0.0874060394
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H 153 0.0569079067
H 154 0.0569079067
BOND ANGLES
57 1 41 C2 O3 C3 119.998
1 41 109 O3 C3 HC 79.998
1 41 110 O3 C3 HC 160.005
41 1 57 C3 O3 C2 119.998
1 57 63 O3 C2 C3 120.001
58 2 42 C2 O3 C3 119.998
2 42 107 O3 C3 HC 79.998
2 42 108 O3 C3 HC 160.005
42 2 58 C3 O3 C2 119.998
2 58 64 O3 C2 C3 120.001
59 3 44 C3 O3 Car 120.003
3 44 45 O3 Car Car 120.222
44 3 59 Car O3 C3 120.003
3 59 118 O3 C3 HC 90.003
3 59 119 O3 C3 HC 179.974
3 59 120 O3 C3 HC 89.997
60 4 43 C3 O3 Car 120.003
4 43 46 O3 Car Car 120.222
43 4 60 Car O3 C3 120.003
4 60 115 O3 C3 HC 90.003
4 60 116 O3 C3 HC 179.974
4 60 117 O3 C3 HC 89.997
62 5 46 C3 O3 Car 120.004
46 5 62 Car O3 C3 120.004
5 62 124 O3 C3 HC 90.004
5 62 125 O3 C3 HC 179.974
5 62 126 O3 C3 HC 90.005
61 6 45 C3 O3 Car 120.004
45 6 61 Car O3 C3 120.004
6 61 121 O3 C3 HC 90.004
6 61 122 O3 C3 HC 179.974
6 61 123 O3 C3 HC 90.005
67 7 52 C3 O3 Car 120.001
7 52 55 O3 Car Car 120.001
52 7 67 Car O3 C3 120.001
7 67 138 O3 C3 HC 89.996
7 67 139 O3 C3 HC 179.974
7 67 140 O3 C3 HC 90.004
68 8 51 C3 O3 Car 119.999
8 51 56 O3 Car Car 120.001
51 8 68 Car O3 C3 119.999
8 68 135 O3 C3 HC 90.007
8 68 136 O3 C3 HC 179.974
8 68 137 O3 C3 HC 90.001
69 9 54 C3 O3 Car 119.998
9 54 55 O3 Car Car 120.001
54 9 69 Car O3 C3 119.998
9 69 144 O3 C3 HC 90.004
9 69 145 O3 C3 HC 179.974
9 69 146 O3 C3 HC 89.996
70 10 53 C3 O3 Car 120.001
10 53 56 O3 Car Car 120.001
53 10 70 Car O3 C3 120.001
10 70 141 O3 C3 HC 90.009
10 70 142 O3 C3 HC 179.974
10 70 143 O3 C3 HC 89.999
71 11 55 C3 O3 Car 120.001
55 11 71 Car O3 C3 120.001
11 71 150 O3 C3 HC 90.000
11 71 151 O3 C3 HC 179.974
11 71 152 O3 C3 HC 90.000
72 12 56 C3 O3 Car 120.001
56 12 72 Car O3 C3 120.001
12 72 147 O3 C3 HC 90.000
12 72 148 O3 C3 HC 179.974
12 72 149 O3 C3 HC 90.000
19 15 18 C3 N3+ C3 120.001
15 18 23 N3+ C3 Car 119.999
15 18 30 N3+ C3 C3 120.001
15 18 76 N3+ C3 HC 60.002
22 15 18 C3 N3+ C3 149.999
15 18 23 N3+ C3 Car 119.999
15 18 30 N3+ C3 C3 120.001
15 18 76 N3+ C3 HC 60.002
27 15 18 C3 N3+ C3 90.000
15 18 23 N3+ C3 Car 119.999
15 18 30 N3+ C3 C3 120.001
15 18 76 N3+ C3 HC 60.002
18 15 19 C3 N3+ C3 120.001
15 19 25 N3+ C3 C3 120.001
15 19 79 N3+ C3 HC 159.996
15 19 80 N3+ C3 HC 79.997
22 15 19 C3 N3+ C3 90.000
15 19 25 N3+ C3 C3 120.001
15 19 79 N3+ C3 HC 159.996
15 19 80 N3+ C3 HC 79.997
27 15 19 C3 N3+ C3 149.999
15 19 25 N3+ C3 C3 120.001
15 19 79 N3+ C3 HC 159.996
15 19 80 N3+ C3 HC 79.997
18 15 22 C3 N3+ C3 149.999
15 22 33 N3+ C3 C3 120.001
15 22 81 N3+ C3 HC 159.996
15 22 82 N3+ C3 HC 79.997
19 15 22 C3 N3+ C3 90.000
15 22 33 N3+ C3 C3 120.001
15 22 81 N3+ C3 HC 159.996
15 22 82 N3+ C3 HC 79.997
27 15 22 C3 N3+ C3 59.999
15 22 33 N3+ C3 C3 120.001
15 22 81 N3+ C3 HC 159.996
15 22 82 N3+ C3 HC 79.997
18 15 27 C3 N3+ C3 90.000
15 27 89 N3+ C3 HC 89.999
15 27 90 N3+ C3 HC 179.974
15 27 91 N3+ C3 HC 90.001
19 15 27 C3 N3+ C3 149.999
15 27 89 N3+ C3 HC 89.999
15 27 90 N3+ C3 HC 179.974
15 27 91 N3+ C3 HC 90.001
22 15 27 C3 N3+ C3 59.999
15 27 89 N3+ C3 HC 89.999
15 27 90 N3+ C3 HC 179.974
15 27 91 N3+ C3 HC 90.001
20 16 17 C3 N3+ C3 120.001
16 17 24 N3+ C3 Car 120.001
16 17 29 N3+ C3 C3 120.001
16 17 75 N3+ C3 HC 60.002
21 16 17 C3 N3+ C3 149.999
16 17 24 N3+ C3 Car 120.001
16 17 29 N3+ C3 C3 120.001
16 17 75 N3+ C3 HC 60.002
28 16 17 C3 N3+ C3 90.000
16 17 24 N3+ C3 Car 120.001
16 17 29 N3+ C3 C3 120.001
16 17 75 N3+ C3 HC 60.002
17 16 20 C3 N3+ C3 120.001
16 20 26 N3+ C3 C3 120.001
16 20 77 N3+ C3 HC 159.996
16 20 78 N3+ C3 HC 79.997
21 16 20 C3 N3+ C3 90.000
16 20 26 N3+ C3 C3 120.001
16 20 77 N3+ C3 HC 159.996
16 20 78 N3+ C3 HC 79.997
28 16 20 C3 N3+ C3 149.999
16 20 26 N3+ C3 C3 120.001
16 20 77 N3+ C3 HC 159.996
16 20 78 N3+ C3 HC 79.997
17 16 21 C3 N3+ C3 149.999
16 21 34 N3+ C3 C3 120.001
16 21 83 N3+ C3 HC 159.996
16 21 84 N3+ C3 HC 79.997
20 16 21 C3 N3+ C3 90.000
16 21 34 N3+ C3 C3 120.001
16 21 83 N3+ C3 HC 159.996
16 21 84 N3+ C3 HC 79.997
28 16 21 C3 N3+ C3 59.999
16 21 34 N3+ C3 C3 120.001
16 21 83 N3+ C3 HC 159.996
16 21 84 N3+ C3 HC 79.997
17 16 28 C3 N3+ C3 90.000
16 28 92 N3+ C3 HC 89.999
16 28 93 N3+ C3 HC 179.974
16 28 94 N3+ C3 HC 90.001
20 16 28 C3 N3+ C3 149.999
16 28 92 N3+ C3 HC 89.999
16 28 93 N3+ C3 HC 179.974
16 28 94 N3+ C3 HC 90.001
21 16 28 C3 N3+ C3 59.999
16 28 92 N3+ C3 HC 89.999
16 28 93 N3+ C3 HC 179.974
16 28 94 N3+ C3 HC 90.001
29 17 24 C3 C3 Car 119.998
17 24 31 C3 Car Car 119.998
17 24 35 C3 Car Car 119.116
75 17 24 HC C3 Car 179.974
17 24 31 C3 Car Car 119.998
17 24 35 C3 Car Car 119.116
24 17 29 Car C3 C3 119.998
17 29 38 C3 C3 Car 119.998
17 29 97 C3 C3 HC 79.995
17 29 98 C3 C3 HC 160.004
75 17 29 HC C3 C3 59.998
17 29 38 C3 C3 Car 119.998
17 29 97 C3 C3 HC 79.995
17 29 98 C3 C3 HC 160.004
24 17 75 Car C3 HC 179.974
29 17 75 C3 C3 HC 59.998
30 18 23 C3 C3 Car 120.001
18 23 32 C3 Car Car 120.001
18 23 36 C3 Car Car 119.116
76 18 23 HC C3 Car 179.974
18 23 32 C3 Car Car 120.001
18 23 36 C3 Car Car 119.116
23 18 30 Car C3 C3 120.001
18 30 37 C3 C3 Car 120.001
18 30 95 C3 C3 HC 79.997
18 30 96 C3 C3 HC 160.004
76 18 30 HC C3 C3 59.998
18 30 37 C3 C3 Car 120.001
18 30 95 C3 C3 HC 79.997
18 30 96 C3 C3 HC 160.004
23 18 76 Car C3 HC 179.974
30 18 76 C3 C3 HC 59.998
79 19 25 HC C3 C3 80.004
19 25 32 C3 C3 Car 119.999
19 25 87 C3 C3 HC 160.009
19 25 88 C3 C3 HC 80.000
80 19 25 HC C3 C3 160.002
19 25 32 C3 C3 Car 119.999
19 25 87 C3 C3 HC 160.009
19 25 88 C3 C3 HC 80.000
25 19 79 C3 C3 HC 80.004
80 19 79 HC C3 HC 79.999
25 19 80 C3 C3 HC 160.002
79 19 80 HC C3 HC 79.999
77 20 26 HC C3 C3 80.004
20 26 31 C3 C3 Car 120.001
20 26 85 C3 C3 HC 160.009
20 26 86 C3 C3 HC 80.000
78 20 26 HC C3 C3 160.002
20 26 31 C3 C3 Car 120.001
20 26 85 C3 C3 HC 160.009
20 26 86 C3 C3 HC 80.000
26 20 77 C3 C3 HC 80.004
78 20 77 HC C3 HC 79.999
26 20 78 C3 C3 HC 160.002
77 20 78 HC C3 HC 79.999
83 21 34 HC C3 C3 80.004
21 34 41 C3 C3 C3 120.001
21 34 99 C3 C3 HC 80.004
21 34 100 C3 C3 HC 160.002
84 21 34 HC C3 C3 160.002
21 34 41 C3 C3 C3 120.001
21 34 99 C3 C3 HC 80.004
21 34 100 C3 C3 HC 160.002
34 21 83 C3 C3 HC 80.004
84 21 83 HC C3 HC 79.999
34 21 84 C3 C3 HC 160.002
83 21 84 HC C3 HC 79.999
81 22 33 HC C3 C3 80.004
22 33 42 C3 C3 C3 120.001
22 33 101 C3 C3 HC 80.004
22 33 102 C3 C3 HC 160.002
82 22 33 HC C3 C3 160.002
22 33 42 C3 C3 C3 120.001
22 33 101 C3 C3 HC 80.004
22 33 102 C3 C3 HC 160.002
33 22 81 C3 C3 HC 80.004
82 22 81 HC C3 HC 79.999
33 22 82 C3 C3 HC 160.002
81 22 82 HC C3 HC 79.999
36 23 32 Car Car Car 120.884
23 32 40 Car Car Car 120.884
32 23 36 Car Car Car 120.884
23 36 43 Car Car Car 119.556
23 36 103 Car Car HC 120.218
35 24 31 Car Car Car 120.886
24 31 39 Car Car Car 120.886
31 24 35 Car Car Car 120.886
24 35 44 Car Car Car 119.554
24 35 104 Car Car HC 120.221
87 25 32 HC C3 Car 79.993
25 32 40 C3 Car Car 119.116
88 25 32 HC C3 Car 160.002
25 32 40 C3 Car Car 119.116
32 25 87 Car C3 HC 79.993
88 25 87 HC C3 HC 80.009
32 25 88 Car C3 HC 160.002
87 25 88 HC C3 HC 80.009
85 26 31 HC C3 Car 79.990
26 31 39 C3 Car Car 119.116
86 26 31 HC C3 Car 159.999
26 31 39 C3 Car Car 119.116
31 26 85 Car C3 HC 79.990
86 26 85 HC C3 HC 80.009
31 26 86 Car C3 HC 159.999
85 26 86 HC C3 HC 80.009
90 27 89 HC C3 HC 90.005
91 27 89 HC C3 HC 179.974
89 27 90 HC C3 HC 90.005
91 27 90 HC C3 HC 89.995
89 27 91 HC C3 HC 179.974
90 27 91 HC C3 HC 89.995
93 28 92 HC C3 HC 90.005
94 28 92 HC C3 HC 179.974
92 28 93 HC C3 HC 90.005
94 28 93 HC C3 HC 89.995
92 28 94 HC C3 HC 179.974
93 28 94 HC C3 HC 89.995
97 29 38 HC C3 Car 160.007
29 38 47 C3 Car Car 119.998
29 38 49 C3 Car Car 120.001
98 29 38 HC C3 Car 79.998
29 38 47 C3 Car Car 119.998
29 38 49 C3 Car Car 120.001
38 29 97 Car C3 HC 160.007
98 29 97 HC C3 HC 80.009
38 29 98 Car C3 HC 79.998
97 29 98 HC C3 HC 80.009
95 30 37 HC C3 Car 160.002
30 37 48 C3 Car Car 120.001
30 37 50 C3 Car Car 120.001
96 30 37 HC C3 Car 79.995
30 37 48 C3 Car Car 120.001
30 37 50 C3 Car Car 120.001
37 30 95 Car C3 HC 160.002
96 30 95 HC C3 HC 80.007
37 30 96 Car C3 HC 79.995
95 30 96 HC C3 HC 80.007
101 33 42 HC C3 C3 159.996
33 42 107 C3 C3 HC 160.004
33 42 108 C3 C3 HC 79.997
102 33 42 HC C3 C3 79.997
33 42 107 C3 C3 HC 160.004
33 42 108 C3 C3 HC 79.997
42 33 101 C3 C3 HC 159.996
102 33 101 HC C3 HC 79.999
42 33 102 C3 C3 HC 79.997
101 33 102 HC C3 HC 79.999
99 34 41 HC C3 C3 159.996
34 41 109 C3 C3 HC 160.004
34 41 110 C3 C3 HC 79.997
100 34 41 HC C3 C3 79.997
34 41 109 C3 C3 HC 160.004
34 41 110 C3 C3 HC 79.997
41 34 99 C3 C3 HC 159.996
100 34 99 HC C3 HC 79.999
41 34 100 C3 C3 HC 79.997
99 34 100 HC C3 HC 79.999
104 35 44 HC Car Car 120.225
35 44 45 Car Car Car 119.560
44 35 104 Car Car HC 120.225
103 36 43 HC Car Car 120.225
36 43 46 Car Car Car 119.560
43 36 103 Car Car HC 120.225
50 37 48 Car Car Car 119.998
37 48 54 Car Car Car 119.998
37 48 111 Car Car HC 120.002
48 37 50 Car Car Car 119.998
37 50 52 Car Car Car 120.001
37 50 113 Car Car HC 119.998
49 38 47 Car Car Car 120.001
38 47 53 Car Car Car 120.001
38 47 112 Car Car HC 119.997
47 38 49 Car Car Car 120.001
38 49 51 Car Car Car 119.999
38 49 114 Car Car HC 120.001
106 39 45 HC Car Car 120.225
45 39 106 Car Car HC 120.225
105 40 46 HC Car Car 120.225
46 40 105 Car Car HC 120.225
110 41 109 HC C3 HC 80.007
109 41 110 HC C3 HC 80.007
108 42 107 HC C3 HC 80.007
107 42 108 HC C3 HC 80.007
112 47 53 HC Car Car 120.002
47 53 56 Car Car Car 119.999
53 47 112 Car Car HC 120.002
111 48 54 HC Car Car 120.000
48 54 55 Car Car Car 120.001
54 48 111 Car Car HC 120.000
114 49 51 HC Car Car 120.001
49 51 56 Car Car Car 120.001
51 49 114 Car Car HC 120.001
113 50 52 HC Car Car 120.001
50 52 55 Car Car Car 120.001
52 50 113 Car Car HC 120.001
119 59 118 HC C3 HC 90.000
120 59 118 HC C3 HC 179.974
118 59 119 HC C3 HC 90.000
120 59 119 HC C3 HC 90.000
118 59 120 HC C3 HC 179.974
119 59 120 HC C3 HC 90.000
116 60 115 HC C3 HC 90.000
117 60 115 HC C3 HC 179.974
115 60 116 HC C3 HC 90.000
117 60 116 HC C3 HC 90.000
115 60 117 HC C3 HC 179.974
116 60 117 HC C3 HC 90.000
122 61 121 HC C3 HC 90.000
123 61 121 HC C3 HC 179.974
121 61 122 HC C3 HC 90.000
123 61 122 HC C3 HC 89.991
121 61 123 HC C3 HC 179.974
122 61 123 HC C3 HC 89.991
125 62 124 HC C3 HC 90.000
126 62 124 HC C3 HC 179.974
124 62 125 HC C3 HC 90.000
126 62 125 HC C3 HC 89.991
124 62 126 HC C3 HC 179.974
125 62 126 HC C3 HC 89.991
127 63 66 HC C3 C3 160.004
63 66 74 C3 C3 C2 120.001
63 66 133 C3 C3 HC 159.996
63 66 134 C3 C3 HC 79.997
128 63 66 HC C3 C3 79.997
63 66 74 C3 C3 C2 120.001
63 66 133 C3 C3 HC 159.996
63 66 134 C3 C3 HC 79.997
66 63 127 C3 C3 HC 160.004
128 63 127 HC C3 HC 80.007
66 63 128 C3 C3 HC 79.997
127 63 128 HC C3 HC 80.007
129 64 65 HC C3 C3 160.004
64 65 73 C3 C3 C2 120.001
64 65 131 C3 C3 HC 159.996
64 65 132 C3 C3 HC 79.997
130 64 65 HC C3 C3 79.997
64 65 73 C3 C3 C2 120.001
64 65 131 C3 C3 HC 159.996
64 65 132 C3 C3 HC 79.997
65 64 129 C3 C3 HC 160.004
130 64 129 HC C3 HC 80.007
65 64 130 C3 C3 HC 79.997
129 64 130 HC C3 HC 80.007
131 65 73 HC C3 C2 80.004
65 73 74 C3 C2 C2 120.001
65 73 153 C3 C2 HC 119.998
132 65 73 HC C3 C2 160.002
65 73 74 C3 C2 C2 120.001
65 73 153 C3 C2 HC 119.998
73 65 131 C2 C3 HC 80.004
132 65 131 HC C3 HC 79.999
73 65 132 C2 C3 HC 160.002
131 65 132 HC C3 HC 79.999
133 66 74 HC C3 C2 80.004
66 74 154 C3 C2 HC 119.998
134 66 74 HC C3 C2 160.002
66 74 154 C3 C2 HC 119.998
74 66 133 C2 C3 HC 80.004
134 66 133 HC C3 HC 79.999
74 66 134 C2 C3 HC 160.002
133 66 134 HC C3 HC 79.999
139 67 138 HC C3 HC 90.000
140 67 138 HC C3 HC 179.974
138 67 139 HC C3 HC 90.000
140 67 139 HC C3 HC 90.000
138 67 140 HC C3 HC 179.974
139 67 140 HC C3 HC 90.000
136 68 135 HC C3 HC 89.997
137 68 135 HC C3 HC 179.974
135 68 136 HC C3 HC 89.997
137 68 136 HC C3 HC 89.995
135 68 137 HC C3 HC 179.974
136 68 137 HC C3 HC 89.995
145 69 144 HC C3 HC 90.000
146 69 144 HC C3 HC 179.974
144 69 145 HC C3 HC 90.000
146 69 145 HC C3 HC 90.000
144 69 146 HC C3 HC 179.974
145 69 146 HC C3 HC 90.000
142 70 141 HC C3 HC 89.987
143 70 141 HC C3 HC 179.974
141 70 142 HC C3 HC 89.987
143 70 142 HC C3 HC 90.005
141 70 143 HC C3 HC 179.974
142 70 143 HC C3 HC 90.005
151 71 150 HC C3 HC 90.000
152 71 150 HC C3 HC 179.974
150 71 151 HC C3 HC 90.000
152 71 151 HC C3 HC 90.000
150 71 152 HC C3 HC 179.974
151 71 152 HC C3 HC 90.000
148 72 147 HC C3 HC 90.000
149 72 147 HC C3 HC 179.974
147 72 148 HC C3 HC 90.000
149 72 148 HC C3 HC 90.000
147 72 149 HC C3 HC 179.974
148 72 149 HC C3 HC 90.000
153 73 74 HC C2 C2 120.002
73 74 154 C2 C2 HC 120.002
74 73 153 C2 C2 HC 120.002
TORSION ANGLES
57 1 41 34 179.974
57 1 41 109 0.026
57 1 41 110 0.026
41 1 57 14 0.026
41 1 57 63 179.974
58 2 42 33 179.974
58 2 42 107 0.026
58 2 42 108 0.026
42 2 58 13 0.026
42 2 58 64 179.974
59 3 44 35 179.974
59 3 44 45 0.026
44 3 59 118 179.974
44 3 59 119 0.026
44 3 59 120 0.026
60 4 43 36 179.974
60 4 43 46 0.026
43 4 60 115 179.974
43 4 60 116 0.026
43 4 60 117 0.026
62 5 46 40 0.026
62 5 46 43 179.974
46 5 62 124 179.974
46 5 62 125 0.026
46 5 62 126 0.026
61 6 45 39 0.026
61 6 45 44 179.974
45 6 61 121 179.974
45 6 61 122 0.026
45 6 61 123 0.026
67 7 52 50 179.974
67 7 52 55 0.026
52 7 67 138 0.026
52 7 67 139 0.026
52 7 67 140 179.974
68 8 51 49 179.974
68 8 51 56 0.026
51 8 68 135 0.026
51 8 68 136 179.974
51 8 68 137 179.974
69 9 54 48 0.026
69 9 54 55 179.974
54 9 69 144 0.026
54 9 69 145 179.974
54 9 69 146 179.974
70 10 53 47 0.026
70 10 53 56 179.974
53 10 70 141 0.026
53 10 70 142 0.026
53 10 70 143 179.974
71 11 55 52 179.974
71 11 55 54 0.026
55 11 71 150 0.026
55 11 71 151 180.000
55 11 71 152 179.974
72 12 56 51 179.974
72 12 56 53 0.026
56 12 72 147 0.026
56 12 72 148 180.000
56 12 72 149 179.974
19 15 18 23 0.026
19 15 18 30 179.974
19 15 18 76 179.974
22 15 18 23 179.974
22 15 18 30 0.026
22 15 18 76 0.026
27 15 18 23 179.974
27 15 18 30 0.026
27 15 18 76 0.026
18 15 19 25 0.026
18 15 19 79 179.974
18 15 19 80 179.974
22 15 19 25 179.974
22 15 19 79 0.026
22 15 19 80 0.026
27 15 19 25 179.974
27 15 19 79 0.026
27 15 19 80 0.026
18 15 22 33 179.974
18 15 22 81 0.026
18 15 22 82 0.026
19 15 22 33 0.026
19 15 22 81 179.974
19 15 22 82 179.974
27 15 22 33 179.974
27 15 22 81 0.026
27 15 22 82 0.026
18 15 27 89 179.974
18 15 27 90 0.026
18 15 27 91 0.026
19 15 27 89 0.026
19 15 27 90 179.974
19 15 27 91 179.974
22 15 27 89 0.026
22 15 27 90 179.974
22 15 27 91 179.974
20 16 17 24 0.026
20 16 17 29 179.974
20 16 17 75 179.974
21 16 17 24 179.974
21 16 17 29 0.026
21 16 17 75 0.026
28 16 17 24 179.974
28 16 17 29 0.026
28 16 17 75 0.026
17 16 20 26 0.026
17 16 20 77 179.974
17 16 20 78 179.974
21 16 20 26 179.974
21 16 20 77 0.026
21 16 20 78 0.026
28 16 20 26 179.974
28 16 20 77 0.026
28 16 20 78 0.026
17 16 21 34 179.974
17 16 21 83 0.026
17 16 21 84 0.026
20 16 21 34 0.026
20 16 21 83 179.974
20 16 21 84 179.974
28 16 21 34 179.974
28 16 21 83 0.026
28 16 21 84 0.026
17 16 28 92 179.974
17 16 28 93 0.026
17 16 28 94 0.026
20 16 28 92 0.026
20 16 28 93 179.974
20 16 28 94 179.974
21 16 28 92 0.026
21 16 28 93 179.974
21 16 28 94 179.974
16 17 24 31 0.026
16 17 24 35 179.974
29 17 24 31 179.974
29 17 24 35 0.026
75 17 24 31 179.974
75 17 24 35 0.026
16 17 29 38 179.974
16 17 29 97 0.026
16 17 29 98 0.026
24 17 29 38 0.026
24 17 29 97 179.974
24 17 29 98 179.974
75 17 29 38 179.974
75 17 29 97 0.026
75 17 29 98 0.026
15 18 23 32 0.026
15 18 23 36 179.974
30 18 23 32 179.974
30 18 23 36 0.026
76 18 23 32 179.974
76 18 23 36 0.026
15 18 30 37 179.974
15 18 30 95 0.026
15 18 30 96 0.026
23 18 30 37 0.026
23 18 30 95 179.974
23 18 30 96 179.974
76 18 30 37 179.974
76 18 30 95 0.026
76 18 30 96 0.026
15 19 25 32 0.026
15 19 25 87 179.974
15 19 25 88 179.974
79 19 25 32 179.974
79 19 25 87 0.026
79 19 25 88 0.026
80 19 25 32 179.974
80 19 25 87 0.026
80 19 25 88 0.026
16 20 26 31 0.026
16 20 26 85 179.974
16 20 26 86 179.974
77 20 26 31 179.974
77 20 26 85 0.026
77 20 26 86 0.026
78 20 26 31 179.974
78 20 26 85 0.026
78 20 26 86 0.026
16 21 34 41 179.974
16 21 34 99 0.026
16 21 34 100 0.026
83 21 34 41 0.026
83 21 34 99 179.974
83 21 34 100 179.974
84 21 34 41 0.026
84 21 34 99 179.974
84 21 34 100 179.974
15 22 33 42 179.974
15 22 33 101 0.026
15 22 33 102 0.026
81 22 33 42 0.026
81 22 33 101 179.974
81 22 33 102 179.974
82 22 33 42 0.026
82 22 33 101 179.974
82 22 33 102 179.974
18 23 32 25 0.026
18 23 32 40 179.974
36 23 32 25 179.974
36 23 32 40 0.026
18 23 36 43 179.974
18 23 36 103 0.026
32 23 36 43 0.026
32 23 36 103 179.974
17 24 31 26 0.026
17 24 31 39 179.974
35 24 31 26 179.974
35 24 31 39 0.026
17 24 35 44 179.974
17 24 35 104 0.026
31 24 35 44 0.026
31 24 35 104 179.974
19 25 32 23 0.026
19 25 32 40 179.974
87 25 32 23 179.974
87 25 32 40 0.026
88 25 32 23 179.974
88 25 32 40 0.026
20 26 31 24 0.026
20 26 31 39 179.974
85 26 31 24 179.974
85 26 31 39 0.026
86 26 31 24 179.974
86 26 31 39 0.026
17 29 38 47 179.974
17 29 38 49 0.026
97 29 38 47 0.026
97 29 38 49 179.974
98 29 38 47 0.026
98 29 38 49 179.974
18 30 37 48 179.974
18 30 37 50 0.026
95 30 37 48 0.026
95 30 37 50 179.974
96 30 37 48 0.026
96 30 37 50 179.974
24 31 39 45 0.026
24 31 39 106 179.974
26 31 39 45 179.974
26 31 39 106 0.026
23 32 40 46 0.026
23 32 40 105 179.974
25 32 40 46 179.974
25 32 40 105 0.026
22 33 42 2 179.974
22 33 42 107 0.026
22 33 42 108 0.026
101 33 42 2 0.026
101 33 42 107 179.974
101 33 42 108 179.974
102 33 42 2 0.026
102 33 42 107 179.974
102 33 42 108 179.974
21 34 41 1 179.974
21 34 41 109 0.026
21 34 41 110 0.026
99 34 41 1 0.026
99 34 41 109 179.974
99 34 41 110 179.974
100 34 41 1 0.026
100 34 41 109 179.974
100 34 41 110 179.974
24 35 44 3 179.974
24 35 44 45 0.026
104 35 44 3 0.026
104 35 44 45 179.974
23 36 43 4 179.974
23 36 43 46 0.026
103 36 43 4 0.026
103 36 43 46 179.974
30 37 48 54 179.974
30 37 48 111 0.026
50 37 48 54 0.026
50 37 48 111 179.974
30 37 50 52 179.974
30 37 50 113 0.026
48 37 50 52 0.026
48 37 50 113 179.974
29 38 47 53 179.974
29 38 47 112 0.026
49 38 47 53 0.026
49 38 47 112 179.974
29 38 49 51 179.974
29 38 49 114 0.026
47 38 49 51 0.026
47 38 49 114 179.974
31 39 45 6 179.974
31 39 45 44 0.026
106 39 45 6 0.026
106 39 45 44 179.974
32 40 46 5 179.974
32 40 46 43 0.026
105 40 46 5 0.026
105 40 46 43 179.974
4 43 46 5 0.026
4 43 46 40 179.974
36 43 46 5 179.974
36 43 46 40 0.026
3 44 45 6 0.026
3 44 45 39 179.974
35 44 45 6 179.974
35 44 45 39 0.026
38 47 53 10 179.974
38 47 53 56 0.026
112 47 53 10 0.026
112 47 53 56 179.974
37 48 54 9 179.974
37 48 54 55 0.026
111 48 54 9 0.026
111 48 54 55 179.974
38 49 51 8 179.974
38 49 51 56 0.026
114 49 51 8 0.026
114 49 51 56 179.974
37 50 52 7 179.974
37 50 52 55 0.026
113 50 52 7 0.026
113 50 52 55 179.974
8 51 56 12 0.026
8 51 56 53 179.974
49 51 56 12 179.974
49 51 56 53 0.026
7 52 55 11 0.026
7 52 55 54 179.974
50 52 55 11 179.974
50 52 55 54 0.026
10 53 56 12 0.026
10 53 56 51 179.974
47 53 56 12 179.974
47 53 56 51 0.026
9 54 55 11 0.026
9 54 55 52 179.974
48 54 55 11 179.974
48 54 55 52 0.026
1 57 63 66 179.974
1 57 63 127 0.026
1 57 63 128 0.026
14 57 63 66 0.026
14 57 63 127 179.974
14 57 63 128 179.974
2 58 64 65 179.974
2 58 64 129 0.026
2 58 64 130 0.026
13 58 64 65 0.026
13 58 64 129 179.974
13 58 64 130 179.974
57 63 66 74 179.974
57 63 66 133 0.026
57 63 66 134 0.026
127 63 66 74 0.026
127 63 66 133 179.974
127 63 66 134 179.974
128 63 66 74 0.026
128 63 66 133 179.974
128 63 66 134 179.974
58 64 65 73 179.974
58 64 65 131 0.026
58 64 65 132 0.026
129 64 65 73 0.026
129 64 65 131 179.974
129 64 65 132 179.974
130 64 65 73 0.026
130 64 65 131 179.974
130 64 65 132 179.974
64 65 73 74 179.974
64 65 73 153 0.026
131 65 73 74 0.026
131 65 73 153 179.974
132 65 73 74 0.026
132 65 73 153 179.974
63 66 74 73 179.974
63 66 74 154 0.026
133 66 74 73 0.026
133 66 74 154 179.974
134 66 74 73 0.026
134 66 74 154 179.974
65 73 74 66 179.974
65 73 74 154 0.026
153 73 74 66 0.026
153 73 74 154 179.974
CHIRAL ATOMS
N 15 is chiral: counterclockwise
N 16 is chiral: counterclockwise
C 17 is chiral: clockwise
C 18 is chiral: clockwise
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