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Polymyxin B sulfate |
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ID: API-43990 CAS:1405-20-5 Supplier:APIchem SMILES:S(=O)(=O)(O)O.O=C1NC(CCN)C(=O)NC(CCN)C(=O)NC(CCO)C(=O)NCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC=O)CCN)CCO)CCN)C(=O)NC(CCN)C(=O)NC(C(=O)NC1CC(C)C)Cc1ccccc1 ChemMol.com FORMULA: C48H84N16O17S
MASS: 1189.3426
EXACT MASS: 1188.5921063
INTERATOMIC DISTANCES
S 1 O 2 O 3 O 4 O 5 O 6
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S 1 0.0000
O 2 12.3581 0.0000
O 3 8.6577 3.7226 0.0000
O 4 6.2498 6.8289 3.7227 0.0000
O 5 8.2357 8.8044 6.8289 3.7226 0.0000
O 6 14.9329 3.7227 6.8289 8.8044 9.3222 0.0000
O 7 11.1989 9.6511 8.7478 6.3985 2.9976 8.9581
O 8 15.5288 6.8289 8.8045 9.3222 8.2964 3.7226
O 9 13.9878 8.8044 9.3222 8.2963 5.8968 6.8289
O 10 10.6502 12.7522 11.0705 7.8367 4.2444 12.4969
O 11 16.4573 9.3443 10.8028 10.5125 8.5252 6.4041
O 12 14.7975 13.8845 13.3208 10.8543 7.1943 12.4134
O 13 14.2549 14.8132 13.8394 11.0090 7.2866 13.6818
O 14 16.3066 18.3671 17.1700 14.0727 10.4158 17.2819
O 15 1.0000 12.5780 8.9309 6.1631 7.7072 14.9504
O 16 1.0000 12.2164 8.4941 6.4912 8.8461 14.9822
O 17 1.0000 11.3762 7.6853 5.2663 7.4377 13.9330
O 18 1.0000 13.3427 9.6357 7.2378 9.0738 15.9327
N 19 9.9569 2.4484 1.5074 4.4188 6.8411 5.3226
N 20 12.7664 1.5074 4.4188 6.8411 8.1720 2.4485
N 21 7.5179 5.3225 2.4485 1.5075 4.4188 7.4227
N 22 7.8853 7.4227 5.3226 2.4484 1.5075 8.3247
N 23 9.4722 9.1485 7.6338 4.8550 1.2724 9.1485
N 24 14.4053 4.4187 6.8411 8.1719 8.1719 1.5074
N 25 14.2989 6.8411 8.1720 8.1720 6.8411 4.4187
N 26 12.4804 8.1719 8.1720 6.8411 4.4188 6.8411
N 27 11.2335 11.5313 10.2698 7.4182 3.6984 10.9579
N 28 12.5900 14.1768 12.8172 9.7380 6.0604 13.4773
N 29 15.0292 2.6817 6.4042 9.3444 10.8029 2.7059
N 30 5.5543 9.3599 6.4283 2.7059 2.6817 10.8070
N 31 17.0417 6.4042 9.3444 10.8029 10.5125 2.6816
N 32 8.9852 12.4969 10.3589 6.8589 3.6944 12.7522
N 33 14.8989 16.6510 15.4426 12.3810 8.7056 15.6530
N 34 13.2861 17.3337 15.5020 12.0542 8.7039 16.9577
C 35 10.9559 1.5074 2.4485 5.3226 7.4228 4.4188
C 36 11.1785 1.2724 2.5209 5.8968 8.2963 4.8550
C 37 10.5004 2.2306 1.9572 5.6189 8.4015 5.8548
C 38 8.1339 4.4187 1.5074 2.4485 5.3226 6.8411
C 39 13.4854 2.4485 5.3226 7.4227 8.3248 1.5075
C 40 11.9100 1.0000 3.4484 6.1361 7.8693 3.4485
C 41 9.6090 8.1719 6.8411 4.4187 1.5074 8.1720
C 42 7.3790 6.8411 4.4188 1.5074 2.4485 8.1720
C 43 8.9849 3.4484 1.0000 3.4485 6.1362 6.1362
C 44 10.6078 8.3247 7.4227 5.3226 2.4485 7.8692
C 45 7.5114 4.8549 1.2723 2.5210 5.8969 7.6337
C 46 10.8714 2.7059 2.6816 6.4042 9.3443 6.4283
C 47 9.5196 2.9976 0.9727 4.6826 7.6556 6.3986
C 48 14.2698 2.5210 5.8969 8.2964 9.3222 1.2724
C 49 14.5736 5.3226 7.4227 8.3248 7.8693 2.4484
C 50 6.4437 7.6337 4.8550 1.2723 2.5210 9.1485
C 51 7.2467 6.1361 3.4485 1.0000 3.4485 7.8693
C 52 8.6675 7.8693 6.1362 3.4485 1.0000 8.3247
C 53 14.0385 3.4484 6.1362 7.8693 8.3248 1.0000
C 54 11.5846 8.3248 7.8694 6.1362 3.4485 7.4227
C 55 10.3271 10.8069 9.3600 6.4283 2.7059 10.5044
C 56 13.8651 7.4227 8.3248 7.8693 6.1362 5.3225
C 57 15.5715 5.8968 8.2963 9.3222 8.8044 2.5209
C 58 10.3084 9.8425 8.5519 5.8548 2.2306 9.5093
C 59 14.5377 6.1361 7.8693 8.3248 7.4228 3.4484
C 60 9.5131 11.1142 9.3393 6.1369 2.5124 11.1141
C 61 14.1812 1.9573 5.6188 8.4014 9.8031 2.2306
C 62 6.5168 5.8548 2.2306 1.9572 5.6188 8.5519
C 63 14.7253 8.2963 9.3222 8.8044 6.8289 5.8968
C 64 13.2512 7.8693 8.3248 7.4227 5.3226 6.1361
C 65 6.3859 8.5519 5.8548 2.2306 1.9572 9.8426
C 66 12.3337 13.2313 11.9919 9.0434 5.3274 12.4789
C 67 16.0417 5.6188 8.4015 9.8031 9.5875 1.9572
C 68 11.3832 12.4854 11.0879 8.0669 4.3617 11.9578
C 69 9.6894 12.1011 10.2320 6.9069 3.4144 12.1011
C 70 13.0871 13.0894 12.1323 9.4046 5.6913 12.0640
C 71 15.5964 8.4014 9.8031 9.5875 7.7909 5.6188
C 72 6.1852 6.3985 2.9976 0.9727 4.6826 8.7478
C 73 5.9773 6.4283 2.7059 2.6816 6.4042 9.3599
C 74 13.9081 15.8769 14.5469 11.4272 7.7737 15.0428
C 75 13.5664 14.9386 13.7164 10.7021 7.0060 14.0489
C 76 14.0290 13.9110 13.0788 10.3997 6.6894 12.6994
C 77 5.2255 7.3924 3.9169 1.1924 4.6611 9.7152
C 78 4.9777 7.4182 3.6984 2.7689 6.3884 10.2698
C 79 13.3147 16.0875 14.5335 11.2658 7.7085 15.4747
C 80 4.5349 7.8545 4.2058 2.1868 5.5828 10.4335
C 81 13.7721 17.0506 15.4174 12.0815 8.5888 16.4736
C 82 15.3089 17.5833 16.2772 13.1276 9.4939 16.6413
H 83 10.4469 1.9200 1.8026 5.1217 7.6185 5.2216
H 84 11.7418 0.6532 3.0915 6.3200 8.5023 4.2833
H 85 11.5487 1.2925 2.9260 6.4369 8.9116 5.0135
H 86 10.3124 2.1272 1.6589 5.1693 7.8240 5.5601
H 87 7.2840 5.2215 1.9200 1.8027 5.1217 7.6821
H 88 13.5335 1.8027 5.1217 7.6185 8.8590 1.9200
H 89 9.9213 2.4460 1.2773 4.6688 7.3265 5.6648
H 90 10.1553 8.8757 7.6821 5.2215 1.9199 8.6028
H 91 7.1074 7.6821 5.2216 1.9200 1.8027 8.8757
H 92 13.1550 1.2773 4.6688 7.3265 8.7768 2.4460
H 93 10.3361 8.8278 7.7189 5.3386 2.1031 8.4795
H 94 10.5707 7.7067 6.8984 5.0339 2.6031 7.2982
H 95 8.0750 4.2833 0.6533 3.0915 6.3199 7.2069
H 96 7.3691 5.0135 1.2925 2.9260 6.4369 8.0037
H 97 9.4119 3.3780 1.2766 4.9543 8.1000 6.9051
H 98 8.9138 3.5322 0.4026 4.1173 7.2240 6.7880
H 99 9.6661 2.7071 1.0156 4.4808 7.2370 5.9136
H 100 11.4396 2.2515 3.0841 6.7821 9.5583 5.9574
H 101 11.1404 3.1275 3.2060 6.9190 9.9345 6.8335
H 102 10.3093 3.2161 2.3747 6.0663 9.1675 6.9228
H 103 14.5624 3.0915 6.3199 8.5023 9.2769 0.6533
H 104 14.8635 2.9260 6.4369 8.9115 9.9193 1.2925
H 105 15.1036 5.1216 7.6185 8.8590 8.6359 1.8026
H 106 6.9725 5.6646 2.4460 1.2774 4.6688 7.9608
H 107 6.3413 7.2069 4.2833 0.6532 3.0915 8.9375
H 108 5.8242 8.0036 5.0135 1.2925 2.9261 9.6813
H 109 7.4317 7.9609 5.6648 2.4460 1.2773 8.9431
H 110 11.4615 8.8759 8.2439 6.2523 3.2403 8.0425
H 111 11.3911 7.7067 7.2982 5.7523 3.4172 6.8983
H 112 11.0432 10.6132 9.4611 6.7830 3.1230 10.0355
H 113 14.6791 7.6185 8.8591 8.6358 6.9861 5.1217
H 114 8.9147 9.3613 7.6025 4.5896 0.8701 9.5725
H 115 15.0034 4.6687 7.3265 8.7767 8.7768 1.2772
H 116 15.5142 6.3199 8.5023 9.2769 8.5156 3.0914
H 117 16.1671 6.4369 8.9116 9.9194 9.2908 2.9260
H 118 9.2460 10.5048 8.7259 5.5693 1.9051 10.5797
H 119 8.9227 11.1352 9.1653 5.8270 2.3717 11.3375
H 120 13.9500 1.6008 5.3232 8.3102 9.9437 2.8464
H 121 13.5780 1.4758 5.0462 7.7815 9.2284 2.3404
H 122 14.8840 7.3265 8.7768 8.7768 7.3265 4.6688
H 123 12.8302 8.7767 8.7768 7.3265 4.6688 7.3265
H 124 14.3377 8.5023 9.2770 8.5156 6.3444 6.3199
H 125 15.1342 8.9116 9.9194 9.2908 7.1314 6.4369
H 126 6.6349 9.0224 6.4372 2.8463 1.6008 10.1306
H 127 6.9952 8.2404 5.7678 2.3403 1.4758 9.3487
H 128 11.7401 11.4202 10.3603 7.6764 3.9911 10.6550
H 129 13.1473 13.8904 12.7715 9.8772 6.1569 12.9661
H 130 16.1571 5.3232 8.3102 9.9437 9.9427 1.6008
H 131 15.4592 5.0462 7.7815 9.2284 9.1473 1.4757
H 132 10.0414 12.7100 10.8493 7.5023 4.0342 12.6477
H 133 10.2627 12.1046 10.4147 7.2088 3.5915 11.9154
H 134 13.4111 12.8298 12.0447 9.4685 5.7903 11.6553
H 135 12.6210 12.4946 11.5123 8.8043 5.0986 11.5451
H 136 16.0140 8.3101 9.9437 9.9427 8.3074 5.3231
H 137 15.2182 7.7814 9.2284 9.1473 7.5517 5.0461
H 138 6.6378 6.1803 3.0257 0.6981 4.2068 8.3171
H 139 6.3217 6.2304 2.5417 3.2564 6.9727 9.3345
H 140 12.1761 14.3150 12.7985 9.6084 5.9888 13.7686
H 141 15.0312 2.6926 6.3760 9.4884 11.1368 3.3208
H 142 15.5742 3.2564 6.9726 9.8167 11.1147 2.5417
H 143 5.6582 9.9220 7.0418 3.3208 2.6926 11.2511
H 144 4.9918 9.3344 6.2303 2.5416 3.2564 10.9877
H 145 14.4478 15.7456 14.6121 11.6304 7.9285 14.7191
H 146 13.7398 14.1703 13.1806 10.3682 6.6457 13.0967
H 147 14.5166 14.5144 13.6985 11.0007 7.2855 13.2462
H 148 5.1302 7.7719 4.4105 1.1215 4.1679 9.9051
H 149 4.7141 7.8118 4.0937 3.3727 6.9493 10.7735
H 150 17.3569 6.3760 9.4884 11.1368 11.0030 2.6926
H 151 17.3631 6.9726 9.8166 11.1146 10.6242 3.2563
H 152 12.8814 15.4691 13.9212 10.6738 7.0989 14.8838
H 153 12.8139 16.0336 14.3458 11.0003 7.5186 15.5653
H 154 9.1900 13.1149 10.9436 7.4092 4.3113 13.3585
H 155 8.3810 12.1558 9.8922 6.3379 3.3663 12.5781
H 156 3.9243 8.4744 4.8223 2.5887 5.7156 11.0253
H 157 16.9954 9.4883 11.1369 11.0031 9.1117 6.3759
H 158 14.2464 17.6685 16.0330 12.6842 9.2049 17.0662
H 159 14.2587 17.1175 15.6100 12.3462 8.7870 16.4049
H 160 15.2844 16.5742 15.5028 12.5372 8.8338 15.4424
H 161 15.3761 14.4277 13.9234 11.4742 7.8130 12.8636
H 162 13.6317 17.9407 16.0732 12.5990 9.2885 17.5776
H 163 12.6668 16.9254 15.0093 11.5259 8.2378 16.6605
H 164 14.9704 17.6949 16.2626 13.0318 9.4484 16.8781
H 165 1.4158 13.1777 9.5402 6.7055 8.0458 15.5051
H 166 1.4157 11.6536 7.9313 6.0963 8.6561 14.4770
O 7 O 8 O 9 O 10 O 11 O 12
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O 7 0.0000
O 8 6.7841 0.0000
O 9 3.4930 3.7227 0.0000
O 10 3.6056 10.3588 6.8588 0.0000
O 11 6.1900 2.6816 2.7059 9.4307 0.0000
O 12 4.5826 9.2705 5.6210 4.3589 7.3358 0.0000
O 13 5.1962 10.7368 7.0249 3.6056 8.9655 1.7321
O 14 8.7177 14.2586 10.5745 6.2449 12.3067 5.0000
O 15 10.6182 15.3044 13.5475 9.8329 16.0799 14.0430
O 16 11.8357 15.8133 14.4838 11.4963 16.8856 15.5796
O 17 10.4246 14.5641 13.1130 10.1310 15.5476 14.1792
O 18 12.0065 16.4977 14.8783 11.2346 17.3770 15.4558
N 19 8.2758 7.4228 8.3248 10.9918 9.5586 12.7675
N 20 8.6043 5.3226 7.4228 11.8885 7.8430 12.6632
N 21 6.6170 8.3247 7.8693 8.6621 9.8200 11.1911
N 22 3.9502 7.8693 6.1361 5.7482 8.5731 8.4279
N 23 1.7320 7.6337 4.8549 3.6056 7.5405 6.0000
N 24 7.5431 2.4485 5.3226 11.1155 5.0819 10.9071
N 25 5.2879 1.5074 2.4485 8.8750 2.6391 8.0695
N 26 2.3655 4.4187 1.5074 5.9501 4.1113 5.7443
N 27 1.9999 8.6585 5.1274 1.7321 7.7053 3.6056
N 28 4.5826 10.8870 7.1916 2.0000 9.4827 3.0000
N 29 11.0439 6.4283 9.3600 14.4315 9.1097 14.8497
N 30 5.6544 10.5044 8.5064 5.8282 11.0674 9.5439
N 31 9.3703 2.7059 6.4283 12.9708 4.9660 11.9566
N 32 4.3589 11.0704 7.8366 1.7320 10.5109 6.0827
N 33 7.0000 12.7367 9.0243 4.5826 10.9286 3.6056
N 34 8.0000 14.4848 10.7964 4.5826 13.0592 6.0828
C 35 8.5413 6.8411 8.1720 11.4710 9.1363 12.9279
C 36 9.5253 7.6337 9.1485 12.3975 10.0149 13.9260
C 37 9.9168 8.5520 9.8427 12.5892 10.8684 14.4026
C 38 7.3037 8.1720 8.1720 9.5633 9.9044 11.8853
C 39 8.4006 4.4188 6.8411 11.8154 7.0053 12.2459
C 40 8.6515 6.1362 7.8693 11.7726 8.5597 12.8927
C 41 2.0000 6.8411 4.4188 4.5826 7.0236 6.5575
C 42 4.9182 8.1720 6.8411 6.6858 9.1466 9.4221
C 43 7.8605 7.8694 8.3248 10.3492 9.8165 12.4164
C 44 1.3567 6.1361 3.4484 4.6379 6.0926 5.8987
C 45 8.1105 9.1485 9.1485 10.1313 10.9044 12.6893
C 46 10.9142 9.3599 10.8069 13.5499 11.7451 15.4025
C 47 9.3901 8.7478 9.6511 11.8811 10.9142 13.9329
C 48 9.3648 4.8550 7.6338 12.8025 7.5188 13.1184
C 49 6.9069 1.5075 4.4188 10.5085 4.0915 10.0329
C 50 5.3559 9.1485 7.6337 6.5692 10.0269 9.7078
C 51 5.8155 8.3248 7.4227 7.6845 9.5656 10.3587
C 52 2.9503 7.4227 5.3225 4.9942 7.8590 7.4421
C 53 8.0445 3.4485 6.1362 11.5554 6.0727 11.6541
C 54 1.5446 5.3226 2.4484 5.1413 5.1026 5.6013
C 55 1.7320 8.5064 5.1916 2.0000 7.8664 4.5826
C 56 4.3447 2.4484 1.5075 7.9106 2.6457 7.1076
C 57 7.6556 1.2724 4.8550 11.2598 3.9234 10.4576
C 58 0.9999 7.6082 4.4618 3.0001 7.1660 5.0000
C 59 6.1494 1.0000 3.4485 9.7530 3.2084 9.0694
C 60 2.6457 9.3392 6.1368 1.7320 8.8270 5.2915
C 61 10.0914 5.8548 8.5519 13.4524 8.5164 13.9779
C 62 8.1012 9.8426 9.5094 9.7835 11.4385 12.6394
C 63 4.6827 2.5209 1.2724 8.1179 1.7320 6.7502
C 64 3.3513 3.4485 1.0000 6.9106 3.2244 6.2880
C 65 4.9470 9.5094 7.6082 5.7019 10.1295 9.0894
C 66 3.6056 9.9023 6.2188 1.7320 8.5670 2.6458
C 67 8.5965 2.2306 5.8548 12.2020 4.7967 11.4567
C 68 3.0000 9.6147 6.0279 1.0000 8.5382 3.4642
C 69 3.4641 10.2319 6.9069 1.0001 9.5626 5.1962
C 70 3.4641 9.2840 5.5647 2.6458 7.7690 1.7320
C 71 5.6803 1.9572 2.2306 9.0893 1.0000 7.4677
C 72 7.2831 9.6511 8.9581 8.8093 11.0438 11.7784
C 73 9.0037 10.8070 10.5044 10.4835 12.4357 13.5097
C 74 6.2450 12.2724 8.5499 3.6056 10.6275 3.4641
C 75 5.2915 11.2756 7.5536 2.9999 9.6651 2.6458
C 76 4.3589 9.7368 6.0253 3.4641 7.9907 1.0001
C 77 7.4762 10.4558 9.4858 8.5837 11.7004 11.8519
C 78 9.1607 11.5313 10.9579 10.2946 13.0224 13.5738
C 79 6.5574 12.8636 9.1547 3.4640 11.3569 4.3590
C 80 8.4457 11.3683 10.4830 9.3737 12.6771 12.7760
C 81 7.5498 13.8545 10.1417 4.3589 12.3088 5.1962
C 82 7.9372 13.7367 10.0242 5.2915 11.9149 4.5826
H 83 8.9996 7.6821 8.8758 11.7624 9.9442 13.4621
H 84 9.5423 7.2069 8.9375 12.5328 9.6533 13.8678
H 85 10.1359 8.0036 9.6813 13.0174 10.4466 14.5211
H 86 9.2986 8.0726 9.2485 11.9967 10.3360 13.7826
H 87 7.3915 8.8757 8.6028 9.3541 10.4836 11.9627
H 88 9.1278 5.2215 7.6821 12.4847 7.8338 13.0546
H 89 8.8613 7.9609 8.9431 11.5100 10.1437 13.3678
H 90 1.1773 6.9089 4.0785 3.9478 6.7626 5.7093
H 91 4.5798 8.6028 6.9089 5.9657 9.3505 8.9590
H 92 9.2197 5.6647 7.9609 12.5083 8.2462 13.2512
H 93 1.0702 6.7320 3.8810 4.0435 6.5655 5.6385
H 94 1.9569 5.7522 3.4172 5.2334 5.9597 6.4439
H 95 8.3824 8.9375 9.1882 10.5640 10.8129 12.9646
H 96 8.7132 9.6813 9.7625 10.6565 11.4886 13.2888
H 97 9.9357 9.3492 10.2652 12.3389 11.5316 14.4917
H 98 9.1034 8.9235 9.5830 11.4639 10.9882 13.6704
H 99 8.8542 8.1491 9.0378 11.4386 10.2969 13.3795
H 100 10.9736 9.0255 10.6674 13.7286 11.4715 15.4128
H 101 11.5328 9.8786 11.4080 14.1484 12.2981 16.0225
H 102 10.8898 9.7224 10.9798 13.3977 12.0444 15.4172
H 103 9.1247 4.2834 7.2070 12.6158 6.9581 12.7447
H 104 9.8817 5.0135 8.0036 13.3489 7.6946 13.5398
H 105 7.7544 1.9200 5.2216 11.3544 4.6015 10.8422
H 106 7.0460 8.9431 8.4473 8.8859 10.4316 11.5996
H 107 5.8388 9.1883 7.9178 7.1842 10.2248 10.2522
H 108 5.8501 9.7625 8.2336 6.7827 10.6426 10.1131
H 109 4.0875 8.4474 6.5563 5.4662 9.0560 8.4372
H 110 0.9289 5.8833 2.7689 4.5328 5.4705 5.1216
H 111 2.0695 5.0338 2.6030 5.6107 5.1290 6.2195
H 112 1.0828 7.8294 4.4073 2.5343 7.0585 4.0770
H 113 5.1141 1.8027 1.9200 8.6385 1.9544 7.4956
H 114 2.2901 8.2008 5.4748 3.4849 8.1588 6.3328
H 115 8.0607 2.4461 5.6648 11.6480 5.1273 11.2790
H 116 7.1993 0.6533 4.2833 10.7952 3.3209 9.8685
H 117 7.9928 1.2925 5.0136 11.5860 3.7300 10.5578
H 118 2.4059 8.9372 5.8766 2.3451 8.5813 5.6350
H 119 3.1511 9.7341 6.6395 2.0295 9.3404 5.8749
H 120 10.4025 6.4372 9.0225 13.6985 9.0874 14.3871
H 121 9.6147 5.7678 8.2405 12.9319 8.3909 13.5906
H 122 5.5814 1.2773 2.4460 9.1281 2.0599 8.0171
H 123 2.2382 4.6688 1.2773 5.7132 3.9824 5.1704
H 124 4.0890 3.0915 0.6532 7.5009 2.1828 6.2042
H 125 4.7834 2.9260 1.2925 8.0922 1.4156 6.3959
H 126 4.5828 9.5726 7.4432 5.0979 10.0267 8.5841
H 127 4.4148 8.9091 6.9943 5.4970 9.5098 8.6683
H 128 1.7733 8.2085 4.6127 2.2901 7.1453 3.2069
H 129 4.2394 10.2175 6.4987 2.5045 8.6825 2.0791
H 130 9.0891 2.8463 6.4371 12.6913 5.4135 12.0484
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O 13 O 14 O 15 O 16 O 17 O 18
------------------------------------------------------------------
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H 100 16.1676 19.6366 11.8248 11.1311 10.5079 12.3819
H 101 16.7128 20.1410 11.5916 10.7634 10.2392 12.0571
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H 128 3.4849 6.9558 11.0419 12.4795 11.0697 12.4549
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H 140 2.2901 4.4726 11.3124 13.0592 11.7230 12.6920
H 141 16.5093 20.1103 15.2673 14.8588 14.0539 16.0113
H 142 16.0873 19.6927 15.7504 15.4609 14.5856 16.5643
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H 161 1.8397 4.7206 14.6112 16.1667 14.7689 16.0228
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H 165 13.5041 15.3265 0.6201 2.3716 2.0195 1.3894
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N 19 N 20 N 21 N 22 N 23 N 24
------------------------------------------------------------------
N 19 0.0000
N 20 2.9258 0.0000
N 21 2.9258 5.3672 0.0000
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N 24 5.3672 2.9258 6.9198 7.3268 7.8693 0.0000
N 25 6.9199 5.3672 7.3268 6.5206 6.1362 2.9258
N 26 7.3268 6.9199 6.5206 4.6347 3.4485 5.3672
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C 44 6.9199 7.3268 5.3672 2.9258 1.5074 6.5205
C 45 2.4484 5.3226 1.5075 4.4188 6.8290 7.4227
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C 47 1.3567 3.9502 3.3513 6.1494 8.3848 6.6170
C 48 4.4188 1.5075 6.8411 8.1720 9.3222 2.4485
C 49 5.9998 3.8158 7.1903 7.1903 7.4228 1.0000
C 50 5.3226 7.4227 2.4485 1.5074 3.7227 8.3248
C 51 3.8158 5.9998 1.0000 1.9814 4.4188 7.1903
C 52 5.9998 7.1903 3.8158 1.0000 1.5075 7.1903
C 53 4.6347 1.9814 6.5206 7.3268 8.1720 1.0000
C 54 7.1904 7.1904 5.9998 3.8158 2.4485 5.9998
C 55 9.1467 9.9044 7.0236 4.1114 1.7320 9.1364
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C 58 8.2512 8.9150 6.2835 3.4401 1.0000 8.1506
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C 60 9.2874 10.3219 6.9304 4.0167 2.0000 9.7984
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C 62 3.4401 6.2835 1.6409 4.2262 6.6747 8.2512
C 63 8.1719 6.8411 8.1719 6.8411 5.8969 4.4187
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C 65 6.2835 8.2512 3.4402 1.6409 3.2291 8.9150
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C 68 10.8732 11.5279 8.7369 5.8148 3.4640 10.5366
C 69 10.2388 11.3208 7.8025 4.9196 3.0000 10.7725
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C 71 8.5608 6.9072 8.8517 7.7262 6.8860 4.2262
C 72 3.9502 6.6170 1.3567 3.3513 5.7868 8.2758
C 73 4.1114 7.0236 2.6391 5.0819 7.5188 9.1466
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C 75 13.4453 13.8875 11.3792 8.4593 6.0827 12.5728
C 76 12.6335 12.7594 10.8600 8.0163 5.5677 11.2027
C 77 4.9440 7.6116 2.2937 3.5450 5.8656 9.1910
C 78 5.0737 7.9676 3.2226 5.2117 7.5796 9.9823
C 79 14.4204 15.1303 12.1258 9.2118 6.9999 14.0231
C 80 5.4325 8.2332 3.0876 4.5312 6.8108 10.0026
C 81 15.3469 16.1104 12.9956 10.0959 7.9372 15.0230
C 82 16.0599 16.5311 13.9046 10.9789 8.6602 15.1546
H 83 0.7780 2.7732 3.6496 6.1451 8.1867 5.4843
H 84 1.9032 1.9285 4.8217 7.0809 8.9285 4.8455
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H 99 0.7384 3.4762 3.0595 5.7387 7.9079 6.0540
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H 108 5.6359 7.8816 2.7126 2.0978 4.1736 8.8970
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H 111 6.5846 6.5846 5.5049 3.5336 2.6031 5.5049
H 112 9.1121 9.6174 7.2119 4.3739 1.9294 8.6251
H 113 7.6429 6.1452 7.8843 6.8286 6.1607 3.6497
H 114 7.5147 8.6199 5.2237 2.2983 0.6200 8.3344
H 115 5.8357 3.2234 7.5069 7.9454 8.4473 0.6200
H 116 7.0809 4.8217 8.1987 7.9779 7.9352 1.9031
H 117 7.4518 4.9768 8.7837 8.7128 8.7280 2.0978
H 118 8.6675 9.7314 6.3234 3.4045 1.4332 9.2888
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H 120 4.0090 1.8103 6.8047 8.6476 10.1309 4.0055
H 121 3.6294 1.0572 6.2876 7.9666 9.3759 3.3203
H 122 7.5070 5.8357 7.9454 7.0768 6.5563 3.2234
H 123 7.9455 7.5070 7.0768 5.0489 3.5882 5.8357
H 124 8.1988 7.0809 7.9779 6.4567 5.3638 4.8217
H 125 8.7838 7.4518 8.7128 7.2522 6.1281 4.9768
H 126 6.8020 8.6463 4.0055 1.8103 2.8507 9.1339
H 127 6.0500 7.8494 3.3203 1.0572 2.7240 8.3771
H 128 9.9832 10.3761 8.1189 5.2768 2.8292 9.2105
H 129 12.4468 12.8215 10.4708 7.5689 5.1500 11.4905
H 130 6.8048 4.0090 8.6476 9.1335 9.5709 1.8103
H 131 6.2876 3.6293 7.9666 8.3531 8.7756 1.0572
H 132 10.8581 11.9137 8.4177 5.5390 3.5889 11.3008
H 133 10.3332 11.2571 8.0102 5.0932 2.9561 10.5517
H 134 11.5696 11.6802 9.8601 7.0555 4.6147 10.1636
H 135 11.1154 11.4064 9.2718 6.4200 3.9716 10.0732
H 136 8.6476 6.8048 9.1335 8.1694 7.4400 4.0089
H 137 7.9666 6.2876 8.3531 7.3793 6.7223 3.6293
H 138 3.7531 6.2691 0.9034 2.8138 5.2615 7.7752
H 139 4.0237 6.9490 3.0196 5.6179 8.0634 9.2214
H 140 12.6555 13.3674 10.4063 7.4838 5.2330 12.3330
H 141 5.1399 2.9748 7.9812 9.8501 11.2960 4.7062
H 142 5.6179 3.0195 8.3229 9.9150 11.1523 4.0237
H 143 7.6073 9.6611 4.7062 2.9749 3.8588 10.2971
H 144 6.9490 9.2214 4.0237 3.0195 4.5127 10.1536
H 145 14.3081 14.6587 12.2888 9.3731 6.9801 13.2300
H 146 12.8031 13.0596 10.9114 8.0284 5.5908 11.6081
H 147 13.2516 13.3512 11.4758 8.6255 6.1774 11.7455
H 148 5.3296 7.8884 2.5213 3.1751 5.4010 9.2925
H 149 5.5236 8.4389 3.8287 5.8073 8.1550 10.5324
H 150 7.9813 5.1399 9.8501 10.2584 10.5569 2.9749
H 151 8.3229 5.6179 9.9149 10.0115 10.0693 3.0195
H 152 13.8013 14.5170 11.5172 8.6006 6.3804 13.4380
H 153 14.2954 15.1234 11.9206 9.0261 6.9001 14.1319
H 154 11.1163 12.4351 8.4952 5.7498 4.2100 12.0678
H 155 10.1065 11.5351 7.4450 4.7515 3.4849 11.3381
H 156 6.0512 8.8422 3.6440 4.7942 6.9699 10.5636
H 157 9.8501 7.9813 10.2583 9.1169 8.1439 5.1399
H 158 15.9668 16.7233 13.6092 10.7122 8.5572 15.6108
H 159 15.4813 16.1341 13.2050 10.2893 8.0586 14.9393
H 160 15.1775 15.4611 13.1878 10.2746 7.8742 13.9454
H 161 13.3516 13.1860 11.8051 9.0474 6.6200 11.3562
H 162 16.1197 17.0763 13.6292 10.7873 8.7923 16.1510
H 163 15.0750 16.0893 12.5640 9.7325 7.7823 15.2517
H 164 16.1026 16.6817 13.8671 10.9464 8.6824 15.4013
H 165 10.7403 13.4498 8.1022 7.9581 9.2184 14.8547
H 166 9.3239 12.2097 7.1695 8.0643 9.9234 14.0844
N 25 N 26 N 27 N 28 N 29 N 30
------------------------------------------------------------------
N 25 0.0000
N 26 2.9258 0.0000
N 27 7.1869 4.2729 0.0000
N 28 9.4827 6.6663 2.6458 0.0000
N 29 7.0236 9.1467 13.0224 15.6249 0.0000
N 30 9.1364 7.0054 5.9394 7.8230 11.7452 0.0000
N 31 4.1113 7.0236 11.2940 13.5788 4.9660 12.4358
N 32 9.5633 6.6858 3.0000 3.6056 14.4294 4.5155
N 33 11.4420 8.8207 5.1962 2.6457 17.9392 10.3962
N 34 13.0661 10.2102 6.0001 3.6056 18.9852 9.6538
C 35 6.5206 7.3268 10.3458 12.9866 4.0915 7.8591
C 36 7.4227 8.3247 11.3099 13.9464 3.9235 8.5252
C 37 8.2513 8.9151 11.6143 14.2266 4.7968 8.3111
C 38 7.3268 6.9200 8.7768 11.3134 7.0053 5.1027
C 39 4.6346 6.5205 10.3830 12.9804 2.6458 9.5656
C 40 5.9998 7.1903 10.5360 13.1811 3.2085 8.5731
C 41 5.3673 2.9259 3.4641 6.0828 9.9044 4.0915
C 42 6.9199 5.3673 6.0705 8.5046 9.1364 2.6458
C 43 7.1904 7.1904 9.4548 12.0373 6.0727 6.0927
C 44 4.6347 1.9814 3.2226 5.8610 9.8201 5.0820
C 45 8.3248 7.8693 9.4733 11.9488 7.5188 5.2174
C 46 9.1466 9.9043 12.6004 15.2068 4.9660 9.1097
C 47 8.2758 8.6043 10.9993 13.5807 5.6544 7.3860
C 48 5.3226 7.4227 11.3534 13.9392 1.7320 10.5125
C 49 1.9814 4.6347 8.8805 11.2967 5.1026 9.8166
C 50 7.8693 6.1362 6.2144 8.4823 10.0150 1.7321
C 51 7.1904 5.9998 7.0534 9.5032 8.5598 3.2244
C 52 5.9998 3.8158 4.1531 6.6818 9.8166 3.2085
C 53 3.8158 5.9998 10.0435 12.5913 3.2244 9.8202
C 54 3.8158 1.0000 3.5389 6.0739 9.5656 6.0727
C 55 7.0054 4.0916 1.0000 3.4642 12.4358 4.9661
C 56 1.0000 1.9814 6.2109 8.4838 7.8590 8.5598
C 57 2.4484 5.3226 9.5954 11.9287 5.2174 10.8029
C 58 6.1016 3.2263 1.7320 4.3590 11.4385 4.7968
C 59 1.0000 3.8158 8.0883 10.4373 6.0926 9.5586
C 60 7.8322 4.9553 1.7320 3.6056 12.9044 4.3243
C 61 6.2834 8.2512 12.0619 14.6740 1.0000 10.7673
C 62 8.9150 8.1506 9.2883 11.6670 8.5165 4.5251
C 63 1.5074 2.4484 6.3885 8.4557 8.5252 9.3444
C 64 1.9814 0.9999 5.2116 7.5119 8.5732 7.8430
C 65 8.1506 6.1016 5.5234 7.6535 10.8685 1.0000
C 66 8.4897 5.6664 1.7321 1.0000 14.6400 7.3175
C 67 3.4400 6.2834 10.5521 12.9114 4.5251 11.4592
C 68 8.1546 5.2526 1.0000 1.7321 14.0140 6.3190
C 69 8.7286 5.8212 2.0000 3.0001 13.9044 4.8324
C 70 7.9251 5.2243 2.0000 1.7321 14.3336 7.9062
C 71 1.6409 3.4400 7.3576 9.3487 8.3110 10.2684
C 72 8.6043 7.5431 8.3722 10.7092 9.0038 3.5423
C 73 9.9044 9.1363 10.0987 12.4056 9.1098 4.9659
C 74 10.9244 8.2029 4.3590 1.7320 17.2592 9.4057
C 75 9.9246 7.2081 3.4641 0.9999 16.2810 8.8212
C 76 8.4490 5.9001 3.0000 1.9999 15.0462 8.8951
C 77 9.3386 8.0253 8.3441 10.5373 10.0033 2.9670
C 78 10.5486 9.5383 10.0754 12.2575 10.0988 4.5734
C 79 11.4722 8.6661 4.5826 2.0000 17.5998 9.0831
C 80 10.2873 9.0247 9.2377 11.3496 10.5130 3.6038
C 81 12.4682 9.6661 5.5678 3.0000 18.5893 9.8059
C 82 12.4405 9.8049 6.0828 3.4640 18.9109 11.0333
H 83 7.3180 7.9506 10.7326 13.3575 4.6016 7.7596
H 84 7.0962 8.2028 11.3774 14.0216 3.3209 8.9011
H 85 7.8816 8.8970 11.9274 14.5648 3.7300 9.0880
H 86 7.7089 8.3029 11.0040 13.6203 4.7946 7.8391
H 87 7.9506 7.2748 8.7132 11.1765 7.8339 4.5084
H 88 5.4842 7.3179 11.0958 13.7103 1.9545 9.9073
H 89 7.5070 7.9455 10.5409 13.1499 5.1274 7.3323
H 90 5.4054 2.6734 2.6742 5.3150 10.4837 4.6015
H 91 7.2749 5.4054 5.4990 7.8370 9.9443 1.9544
H 92 5.8357 7.5069 11.1668 13.7961 2.0600 9.6896
H 93 5.2271 2.4787 2.7051 5.3508 10.3943 4.7835
H 94 4.2706 1.9098 3.8421 6.4809 9.2097 5.1120
H 95 8.2028 7.9700 9.8303 12.3456 6.9582 5.7965
H 96 8.8970 8.4886 10.0443 12.4962 7.6948 5.5715
H 97 8.8937 9.2046 11.5071 14.0702 5.9727 7.6569
H 98 8.3514 8.4654 10.6473 13.2024 6.2075 6.8231
H 99 7.6582 8.0070 10.5035 13.1022 5.3887 7.1588
H 100 8.9023 9.8381 12.7136 15.3375 4.3717 9.4795
H 101 9.7121 10.5188 13.2129 15.8159 5.1664 9.6238
H 102 9.4255 10.0088 12.5169 15.1006 5.5660 8.7683
H 103 4.8455 7.0962 11.1221 13.6796 2.1828 10.6150
H 104 5.6358 7.8816 11.8761 14.4459 1.4156 11.1321
H 105 2.7731 5.4843 9.7298 12.1450 4.5083 10.4912
H 106 7.9454 7.0768 8.2970 10.7291 8.2463 3.9824
H 107 7.9700 6.4382 6.7899 9.0894 9.6534 2.1828
H 108 8.4886 6.7325 6.5715 8.7345 10.4467 1.4156
H 109 7.0769 5.0490 4.9726 7.3222 10.1439 2.0599
H 110 4.3811 1.4794 2.9192 5.4604 10.1709 5.9145
H 111 3.5336 1.1025 4.0669 6.6419 8.9843 5.9429
H 112 6.3419 3.4164 0.9340 3.5669 12.0884 5.5949
H 113 0.7780 2.7731 6.9215 9.0940 7.7596 9.4012
H 114 6.7099 4.0622 2.8291 5.2330 11.2265 3.3855
H 115 3.2234 5.8357 10.0488 12.5018 3.9824 10.5244
H 116 1.9285 4.8455 9.1132 11.4022 5.7966 10.6168
H 117 2.7126 5.6359 9.8994 12.1654 5.5716 11.3489
H 118 7.4307 4.6069 2.0295 4.1713 12.3233 3.9107
H 119 8.2274 5.3956 2.3451 4.0024 13.0255 3.8328
H 120 6.8020 8.6463 12.3542 14.9811 1.0813 10.7566
H 121 6.0500 7.8494 11.5716 14.1951 1.5967 10.1528
H 122 0.6200 3.2233 7.4169 9.6135 7.3324 9.6783
H 123 3.2234 0.6200 3.9974 6.2657 9.6896 7.3119
H 124 1.9032 1.9285 5.7707 7.8425 8.9010 8.9059
H 125 2.0979 2.7126 6.3609 8.2827 9.0880 9.7015
H 126 8.1714 5.9469 4.9958 7.0599 11.2769 1.0813
H 127 7.5403 5.4872 5.1475 7.4021 10.4806 1.5968
H 128 6.7580 3.8779 0.6200 2.8292 12.8003 6.3717
H 129 8.8538 6.1254 2.5046 0.9341 15.2035 8.1665
H 130 4.0054 6.8019 11.0590 13.4507 4.0040 11.7147
H 131 3.3202 6.0499 10.2943 12.7104 4.1484 10.9440
H 132 9.1788 6.2571 2.1943 2.5564 14.4888 5.3565
H 133 8.3901 5.4664 1.4332 2.5563 13.8111 5.2834
H 134 7.4503 4.8366 2.1944 2.3451 13.9788 8.1298
H 135 7.4716 4.7062 1.4332 2.0296 13.7788 7.3704
H 136 1.8102 4.0054 7.9737 9.9662 8.0286 10.7413
H 137 1.0571 3.3202 7.4188 9.5313 7.7275 9.9595
H 138 8.0071 6.9252 7.8726 10.2610 8.7297 3.4027
H 139 10.1537 9.5399 10.6602 12.9928 8.9062 5.5858
H 140 9.8636 7.0034 2.8292 0.6200 15.8512 7.5674
H 141 7.6072 9.6611 13.4720 16.0872 0.6200 11.9555
H 142 6.9490 9.2214 13.1908 15.7711 0.6200 12.1655
H 143 9.3750 7.1019 5.6456 7.3845 12.2729 0.6201
H 144 9.5398 7.5130 6.5593 8.4189 11.7879 0.6200
H 145 10.5113 7.8878 4.3443 1.9293 17.0105 9.7523
H 146 8.9016 6.2662 2.9561 1.4331 15.3945 8.7231
H 147 8.9611 6.4722 3.5889 2.1943 15.6180 9.4469
H 148 9.2444 7.7537 7.8242 9.9686 10.3433 2.3478
H 149 11.1554 10.1573 10.6245 12.7631 10.4926 5.0135
H 150 4.7061 7.6072 11.8798 14.1825 4.7015 12.8581
H 151 4.0236 6.9489 11.1990 13.4153 5.5858 12.6421
H 152 10.9150 8.0886 3.9717 1.4332 16.9927 8.5295
H 153 11.6514 8.8009 4.6148 2.1943 17.6265 8.7345
H 154 10.1136 7.2187 3.3533 3.4850 15.0483 4.9898
H 155 9.5646 6.7367 3.3533 4.2101 14.1623 3.9283
H 156 10.7528 9.3661 9.3096 11.3214 11.1322 3.5058
H 157 2.9749 4.7061 8.3221 10.0701 9.0761 11.6339
H 158 13.0332 10.2491 6.1775 3.5889 19.1964 10.3847
H 159 12.3233 9.5724 5.5909 2.9560 18.5790 10.1450
H 160 11.1775 8.6362 5.2330 2.8291 17.7785 10.6490
H 161 8.4888 6.2676 4.2100 3.3532 15.3336 10.1495
H 162 13.6796 10.8276 6.6201 4.2100 19.6026 10.1628
H 163 12.8519 9.9675 5.7153 3.4849 18.6339 9.0916
H 164 12.7333 10.0372 6.1648 3.5191 19.0985 10.8537
H 165 14.4708 12.4205 10.6993 11.8026 15.8198 5.4166
H 166 14.2661 12.6988 11.9128 13.4805 14.3352 6.0307
N 31 N 32 N 33 N 34 C 35 C 36
------------------------------------------------------------------
N 31 0.0000
N 32 13.5639 0.0000
N 33 15.4402 6.0000 0.0000
N 34 17.1704 5.1962 3.0000 0.0000
C 35 7.0053 11.1156 15.5164 16.0400 0.0000
C 36 7.5188 11.9784 16.4894 16.9549 0.9999 0.0000
C 37 8.5165 12.0355 16.8101 17.1039 1.7321 1.0000
C 38 9.1364 8.8750 13.9418 14.0038 2.9259 3.4484
C 39 4.0915 11.8885 15.2970 16.3562 2.9258 3.4485
C 40 6.0727 11.5553 15.6515 16.3551 0.9999 1.5074
C 41 9.1467 4.5826 8.6603 9.1652 6.9199 7.8693
C 42 9.9044 5.9501 11.1484 11.0833 5.3672 6.1361
C 43 8.5598 9.7530 14.6454 14.8396 1.9814 2.4484
C 44 8.5731 4.9942 8.3345 9.1663 7.1903 8.1719
C 45 10.0149 9.3004 14.5905 14.4788 3.4485 3.7226
C 46 9.1098 12.9530 17.7966 18.0480 2.6457 1.7320
C 47 9.0038 11.2380 16.1899 16.3531 2.0001 1.7321
C 48 3.9234 12.8883 16.2265 17.3352 3.4484 3.7227
C 49 2.6457 10.9918 13.3559 14.8438 5.3672 6.1361
C 50 10.9044 5.5970 11.1224 10.7897 6.1362 6.8288
C 51 9.8166 6.9107 12.1464 12.0641 4.6347 5.3225
C 52 9.5656 4.6379 9.3071 9.5333 6.5206 7.4227
C 53 3.2084 11.7727 14.8200 16.0423 3.8158 4.4188
C 54 7.8591 5.7482 8.3917 9.5362 7.3269 8.3248
C 55 11.0674 2.6457 6.0828 6.5575 9.5656 10.5125
C 56 5.1026 8.6621 10.4508 12.0696 6.9199 7.8692
C 57 1.7320 11.8323 13.8757 15.5070 6.1361 6.8289
C 58 10.1296 3.4641 6.9282 7.5499 8.6290 9.5875
C 59 3.2244 10.3492 12.4321 14.0087 5.9998 6.8411
C 60 11.8446 1.7320 6.2449 6.2450 9.7984 10.7099
C 61 4.7967 13.4326 17.0151 18.0127 3.2263 3.2291
C 62 10.8684 8.8112 14.3122 14.0073 4.4392 4.7175
C 63 5.2173 9.0414 10.2244 12.0612 7.8693 8.8044
C 64 6.0927 7.6844 9.5427 11.0884 7.1904 8.1719
C 65 11.4385 4.6332 10.2790 9.8293 7.0655 7.7909
C 66 12.5899 3.4641 3.4641 4.5826 12.0669 13.0350
C 67 1.0000 12.7198 14.8743 16.4831 6.1016 6.6747
C 68 12.2651 2.6457 4.3589 5.0001 11.2728 12.2273
C 69 12.7738 1.0000 5.5678 5.2916 10.7726 11.6744
C 70 11.9873 4.3589 3.6056 5.2916 12.0043 12.9892
C 71 4.5251 10.0382 11.0053 12.9517 8.1506 9.0391
C 72 10.9142 7.8134 13.3526 13.0096 4.9182 5.3559
C 73 11.7451 9.4005 15.0449 14.5854 5.1027 5.2174
C 74 14.9776 5.0000 1.0000 2.6457 14.7047 15.6684
C 75 13.9804 4.5825 1.7321 3.4641 13.7908 14.7616
C 76 12.4406 5.1961 2.9999 5.1961 12.8701 13.8609
C 77 11.8297 7.4291 13.1626 12.6024 5.9163 6.3311
C 78 12.6004 9.0836 14.8765 14.2235 6.0705 6.2143
C 79 15.5607 4.5825 1.7321 1.7320 14.8571 15.8014
C 80 12.6399 8.1192 13.9557 13.2420 6.4291 6.7118
C 81 16.5534 5.2915 2.0000 1.0000 15.8042 16.7415
C 82 16.4401 6.5574 1.0000 2.6457 16.4256 17.3923
H 83 7.8340 11.2864 15.9245 16.3029 0.8501 0.7780
H 84 6.9581 12.1957 16.5328 17.1062 1.0812 0.6201
H 85 7.6947 12.5910 17.1049 17.5741 1.5967 0.6200
H 86 8.1884 11.4735 16.1992 16.5218 1.2347 0.8742
H 87 9.9442 8.5280 13.8193 13.7033 3.7448 4.1867
H 88 4.6015 12.4765 16.0616 17.0447 2.6733 2.9630
H 89 8.2463 10.9696 15.7370 16.0274 1.2463 1.2773
H 90 9.3506 4.2195 7.8610 8.5117 7.6722 8.6358
H 91 10.4837 5.1375 10.4823 10.2973 6.2134 6.9861
H 92 5.1274 12.4271 16.1880 17.0818 2.2300 2.4460
H 93 9.1881 4.3767 7.8739 8.5928 7.6460 8.6158
H 94 8.1089 5.4991 8.9488 9.7755 6.5846 7.5695
H 95 9.6534 9.7963 14.9804 14.9582 2.9212 3.1231
H 96 10.4467 9.7699 15.1404 14.9598 3.6962 3.8108
H 97 9.5353 11.6350 16.6895 16.7780 2.5558 2.1114
H 98 9.3470 10.7605 15.8249 15.9013 2.3716 2.2901
H 99 8.4843 10.8618 15.6989 15.9409 1.4956 1.5200
H 100 8.6365 13.2031 17.9055 18.2563 2.5121 1.5201
H 101 9.5120 13.5278 18.4090 18.6363 3.2380 2.2901
H 102 9.5997 12.7284 17.7088 17.8589 2.9083 2.1115
H 103 3.3210 12.7831 15.9162 17.1182 3.8841 4.2535
H 104 3.7300 13.4684 16.6994 17.8669 3.9922 4.1736
H 105 1.9544 11.8159 14.1897 15.6937 5.4053 6.0713
H 106 10.1437 8.0251 13.3740 13.2071 4.1717 4.6687
H 107 10.8130 6.2139 11.7315 11.4078 5.7012 6.3444
H 108 11.4886 5.6745 11.3603 10.8661 6.4976 7.1313
H 109 10.4317 4.7068 9.9678 9.8380 6.5162 7.3265
H 110 8.4500 5.2064 7.8047 8.9162 7.8338 8.8279
H 111 7.4835 6.0805 8.9932 10.0654 6.7085 7.7067
H 112 10.4366 3.4601 6.0722 6.9262 9.4469 10.4175
H 113 4.5084 9.4564 10.9386 12.6953 7.2748 8.1867
H 114 10.5520 3.2069 7.8742 8.0178 8.0303 8.9375
H 115 2.0600 12.0440 14.5917 16.0311 5.0488 5.6647
H 116 2.1828 11.4312 13.3076 14.9905 6.4381 7.1857
H 117 1.4156 12.2282 14.0292 15.7591 6.7325 7.4034
H 118 11.3956 2.1829 6.8164 6.8637 9.1824 10.0915
H 119 12.1893 1.4156 6.6108 6.3410 9.7781 10.6631
H 120 5.4137 13.6041 17.3616 18.2721 3.0246 2.8507
H 121 5.0042 12.8724 16.5679 17.5012 2.6300 2.7240
H 122 3.9825 9.9073 11.4649 13.2132 7.0768 7.9609
H 123 7.3323 6.5959 8.3284 9.8433 7.9455 8.9430
H 124 5.7966 8.4447 9.6455 11.4476 7.9700 8.9284
H 125 5.5716 9.1190 9.9252 11.8830 8.4886 9.4244
H 126 11.6086 4.0142 9.6785 9.2103 7.5501 8.3074
H 127 10.8771 4.5986 10.0432 9.7733 6.7755 7.5516
H 128 10.8693 3.6200 5.2330 6.3328 10.2891 11.2669
H 129 12.9204 4.2217 2.7608 4.3786 12.7647 13.7414
H 130 1.0812 13.1552 15.4473 17.0111 5.9469 6.4408
H 131 1.5968 12.3622 14.7484 16.2594 5.4871 6.0768
H 132 13.2491 1.0812 5.0468 4.6716 11.3875 12.2919
H 133 12.4675 1.5967 5.1817 5.2293 10.8166 11.7408
H 134 11.4839 4.8281 4.0023 5.8749 11.7942 12.7862
H 135 11.5585 4.0507 4.1713 5.6351 11.3968 12.3800
H 136 4.0039 10.6363 11.5996 13.5684 8.1714 9.0245
H 137 4.1484 9.9954 11.3002 13.1364 7.5402 8.4237
H 138 10.4140 7.4847 12.9067 12.6738 4.6784 5.2183
H 139 11.7880 10.0140 15.6344 15.2011 4.9883 4.9858
H 140 13.9709 3.2069 2.8292 3.2070 13.0847 14.0308
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------------------------------------------------------------------
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H 91 H 92 H 93 H 94 H 95 H 96
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H 118 3.6658 10.3480 2.2109 3.3164 8.2237 8.3371
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H 127 0.5657 8.4216 3.4345 3.5789 5.1982 5.1937
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H 130 9.7608 4.0462 8.7894 7.6586 8.6413 9.4371
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H 141 10.1971 2.3619 10.8219 9.6437 6.9596 7.6678
H 142 10.3339 2.4911 10.5983 9.4090 7.5131 8.2599
H 143 2.3769 10.2142 4.7757 5.2433 6.4122 6.1915
H 144 2.2728 9.7436 5.3494 5.6082 5.5854 5.2835
H 145 9.7198 15.2680 6.9947 8.0506 14.1639 14.3491
H 146 8.4482 13.6666 5.4916 6.4995 12.7605 12.9942
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H 156 4.0817 9.2354 7.6285 7.5085 4.2079 3.5650
H 157 9.8929 8.3481 7.1693 6.5345 11.1774 11.8709
H 158 10.8720 17.3420 8.8546 10.0148 15.5121 15.5614
H 159 10.4983 16.7513 8.2901 9.4321 15.1068 15.1922
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H 161 9.5788 13.7688 6.2518 7.0384 13.5727 13.9025
H 162 10.8614 17.6962 9.2094 10.3930 15.5237 15.5112
H 163 9.7944 16.7090 8.2421 9.4305 14.4568 14.4393
H 164 11.1741 17.2971 8.8699 9.9946 15.7672 15.8662
H 165 7.1965 13.8813 10.1380 10.5285 8.9247 8.2757
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H 97 H 98 H 99 H 100 H 101 H 102
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H 98 0.8768 0.0000
H 99 1.2399 0.8768 0.0000
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H 133 11.6823 10.8076 10.7795 13.0697 13.4895 12.7397
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H 142 6.5772 6.7884 5.9583 4.9916 5.7841 6.1851
H 143 8.2739 7.4376 7.7601 10.0867 10.2397 9.3856
H 144 7.4253 6.6164 7.0207 9.3070 9.3974 8.5314
H 145 15.8512 14.9908 14.8424 17.0310 17.5484 16.8596
H 146 14.4022 13.5514 13.3601 15.5120 16.0548 15.3883
H 147 14.9028 14.0619 13.8317 15.9386 16.5095 15.8666
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H 149 4.7137 4.2921 5.1071 6.7314 6.4313 5.5955
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H 153 15.6181 14.7418 14.7369 17.0317 17.4440 16.6852
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H 159 16.8762 16.0022 15.9540 18.2206 18.6675 17.9284
H 160 16.7383 15.8799 15.7199 17.8950 18.4226 17.7409
H 161 15.0887 14.2709 13.9697 15.9855 16.6041 16.0069
H 162 17.3496 16.4733 16.5249 18.8450 19.2162 18.4339
H 163 16.2859 15.4098 15.4712 17.7960 18.1584 17.3723
H 164 17.5255 16.6530 16.5875 18.8410 19.3019 18.5713
H 165 10.4046 9.8312 10.5277 12.4425 12.2116 11.3601
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H 103 H 104 H 105 H 106 H 107 H 108
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H 104 0.7970 0.0000
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H 118 10.6259 11.3234 9.6348 6.5673 4.9227 4.6151
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H 142 2.1355 1.3415 4.3214 8.7473 10.1009 10.8901
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H 151 3.9034 4.3408 2.2728 10.5096 11.0923 11.7461
H 152 15.0728 15.8336 13.5706 11.7392 10.0206 9.5826
H 153 15.7367 16.4906 14.2851 12.1081 10.3483 9.8622
H 154 13.3951 14.0831 12.4019 8.5928 6.7691 6.2018
H 155 12.5785 13.2450 11.7192 7.5285 5.6996 5.1279
H 156 10.6431 10.9394 11.2832 3.0705 2.9283 2.7971
H 157 6.9597 7.6678 4.5853 10.8737 10.7357 11.1746
H 158 17.2661 18.0301 15.7202 13.7964 12.0327 11.5366
H 159 16.6216 17.3915 15.0279 13.4224 11.6930 11.2371
H 160 15.7278 16.5159 13.9392 13.4917 11.8919 11.5572
H 161 13.2130 14.0094 11.2605 12.2165 10.8721 10.7307
H 162 17.7379 18.4863 16.3115 13.7638 11.9551 11.3980
H 163 16.8007 17.5408 15.4414 12.6934 10.8825 10.3241
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H 165 17.0432 13.1904 13.2592 14.4137 14.7458 12.5073
H 166 17.0655 15.3604 15.3240 16.2321 16.1065 14.8061
H 163 H 164 H 165 H 166
--------------------------------------------
H 163 0.0000
H 164 2.6008 0.0000
H 165 11.5778 13.9621 0.0000
H 166 13.8151 16.0403 2.8315 0.0000
ATOMIC CHARGES
S 1 0.2050592327
O 2 -0.2737624528
O 3 -0.2737513147
O 4 -0.2737618523
O 5 -0.2737618283
O 6 -0.2737619675
O 7 -0.2737619670
O 8 -0.2737619658
O 9 -0.2737790309
O 10 -0.2737614906
O 11 -0.3949322553
O 12 -0.3949322553
O 13 -0.2737620896
O 14 -0.2795122956
O 15 -0.2312186882
O 16 -0.2312186882
O 17 -0.1182520766
O 18 -0.1182520766
N 19 -0.3024566431
N 20 -0.3024313999
N 21 -0.3021608643
N 22 -0.3024309099
N 23 -0.3024212268
N 24 -0.3024310194
N 25 -0.3023976036
N 26 -0.3137089648
N 27 -0.3024306457
N 28 -0.3023974827
N 29 -0.3299067022
N 30 -0.3299067022
N 31 -0.3299067022
N 32 -0.3299067022
N 33 -0.3065170642
N 34 -0.3299067027
C 35 0.0996494233
C 36 -0.0236295559
C 37 -0.0445908275
C 38 0.1033583592
C 39 0.1005571292
C 40 0.2339547991
C 41 0.1008266185
C 42 0.1005572488
C 43 0.2342666907
C 44 -0.0103466392
C 45 -0.0006574974
C 46 -0.0625950872
C 47 -0.0625950872
C 48 -0.0135978823
C 49 0.1005571327
C 50 -0.0135978818
C 51 0.2339968360
C 52 0.2339984934
C 53 0.2339886894
C 54 0.0137810923
C 55 0.1005571332
C 56 0.1014657455
C 57 -0.0135978823
C 58 0.2339888023
C 59 0.2339890756
C 60 -0.0135978823
C 61 -0.0047690172
C 62 -0.0451406744
C 63 -0.0026968671
C 64 0.2334381640
C 65 -0.0047690172
C 66 0.1014832564
C 67 -0.0047690172
C 68 0.2340223620
C 69 -0.0047690172
C 70 -0.0026966497
C 71 0.0463434342
C 72 -0.0585013007
C 73 -0.0585013007
C 74 0.1002596097
C 75 0.2339797087
C 76 0.0463434350
C 77 -0.0615004494
C 78 -0.0615004494
C 79 -0.0136071472
C 80 -0.0617416996
C 81 -0.0047691318
C 82 0.2005343291
H 83 0.0594492298
H 84 0.0290281644
H 85 0.0290281644
H 86 0.0296175464
H 87 0.0597696653
H 88 0.0594824835
H 89 0.1495069917
H 90 0.0594921007
H 91 0.0594824840
H 92 0.1495073643
H 93 0.0302891568
H 94 0.0302891568
H 95 0.0335875947
H 96 0.0335875947
H 97 0.0232340981
H 98 0.0232340981
H 99 0.0232340981
H 100 0.0232340981
H 101 0.0232340981
H 102 0.0232340981
H 103 0.0300011592
H 104 0.0300011592
H 105 0.0594824835
H 106 0.1495178000
H 107 0.0300011592
H 108 0.0300011592
H 109 0.1495073665
H 110 0.0462585926
H 111 0.0462585926
H 112 0.0594824835
H 113 0.0595153029
H 114 0.1495075076
H 115 0.1495073660
H 116 0.0300011592
H 117 0.0300011592
H 118 0.0300011592
H 119 0.0300011592
H 120 0.0422500897
H 121 0.0422500897
H 122 0.1495078502
H 123 0.1487336192
H 124 0.0309908301
H 125 0.0309908301
H 126 0.0422500897
H 127 0.0422500897
H 128 0.1495073677
H 129 0.0595155122
H 130 0.0422500897
H 131 0.0422500897
H 132 0.0422500897
H 133 0.0422500897
H 134 0.0309908309
H 135 0.0309908309
H 136 0.0557682512
H 137 0.0557682512
H 138 0.0620296706
H 139 0.0620296706
H 140 0.1495078507
H 141 0.1182142104
H 142 0.1182142104
H 143 0.1182142104
H 144 0.1182142104
H 145 0.0594733134
H 146 0.0557682512
H 147 0.0557682512
H 148 0.0617664495
H 149 0.0617664495
H 150 0.1182142104
H 151 0.1182142104
H 152 0.0300010488
H 153 0.0300010488
H 154 0.1182142104
H 155 0.1182142104
H 156 0.0617583555
H 157 0.2093964323
H 158 0.0422500893
H 159 0.0422500893
H 160 0.1491916491
H 161 0.2093964323
H 162 0.1182142104
H 163 0.1182142104
H 164 0.1251293927
H 165 0.2469411485
H 166 0.2469411485
BOND ANGLES
16 1 15 O3 So2 O3 179.974
1 15 165 So2 O3 HO 120.002
17 1 15 O2 So2 O3 90.000
1 15 165 So2 O3 HO 120.002
18 1 15 O2 So2 O3 90.000
1 15 165 So2 O3 HO 120.002
15 1 16 O3 So2 O3 179.974
1 16 166 So2 O3 HO 119.998
17 1 16 O2 So2 O3 90.000
1 16 166 So2 O3 HO 119.998
18 1 16 O2 So2 O3 90.000
1 16 166 So2 O3 HO 119.998
15 1 17 O3 So2 O2 90.000
16 1 17 O3 So2 O2 90.000
18 1 17 O2 So2 O2 179.974
15 1 18 O3 So2 O2 90.000
16 1 18 O3 So2 O2 90.000
17 1 18 O2 So2 O2 179.974
157 11 71 HO O3 C3 120.001
11 71 136 O3 C3 HC 79.999
11 71 137 O3 C3 HC 160.001
71 11 157 C3 O3 HO 120.001
161 12 76 HO O3 C3 119.993
12 76 146 O3 C3 HC 160.003
12 76 147 O3 C3 HC 79.999
76 12 161 C3 O3 HO 119.993
43 19 35 C2 Nam C3 164.349
19 35 36 Nam C3 C3 97.822
19 35 40 Nam C3 C2 164.345
19 35 83 Nam C3 HC 48.909
89 19 35 HC Nam C3 97.828
19 35 36 Nam C3 C3 97.822
19 35 40 Nam C3 C2 164.345
19 35 83 Nam C3 HC 48.909
35 19 43 C3 Nam C2 164.349
89 19 43 HC Nam C2 97.823
35 19 89 C3 Nam HC 97.828
43 19 89 C2 Nam HC 97.823
40 20 39 C2 Nam C3 164.342
20 39 48 Nam C3 C3 97.824
20 39 53 Nam C3 C2 164.354
20 39 88 Nam C3 HC 48.910
92 20 39 HC Nam C3 97.829
20 39 48 Nam C3 C3 97.824
20 39 53 Nam C3 C2 164.354
20 39 88 Nam C3 HC 48.910
39 20 40 C3 Nam C2 164.342
92 20 40 HC Nam C2 97.829
39 20 92 C3 Nam HC 97.829
40 20 92 C2 Nam HC 97.829
51 21 38 C2 Nam C3 164.356
21 38 43 Nam C3 C2 164.344
21 38 45 Nam C3 C3 97.830
21 38 87 Nam C3 HC 48.914
106 21 38 HC Nam C3 97.822
21 38 43 Nam C3 C2 164.344
21 38 45 Nam C3 C3 97.830
21 38 87 Nam C3 HC 48.914
38 21 51 C3 Nam C2 164.356
106 21 51 HC Nam C2 97.822
38 21 106 C3 Nam HC 97.822
51 21 106 C2 Nam HC 97.822
52 22 42 C2 Nam C3 164.349
22 42 50 Nam C3 C3 97.826
22 42 51 Nam C3 C2 164.347
22 42 91 Nam C3 HC 48.912
109 22 42 HC Nam C3 97.829
22 42 50 Nam C3 C3 97.826
22 42 51 Nam C3 C2 164.347
22 42 91 Nam C3 HC 48.912
42 22 52 C3 Nam C2 164.349
109 22 52 HC Nam C2 97.822
42 22 109 C3 Nam HC 97.829
52 22 109 C2 Nam HC 97.822
58 23 41 C2 Nam C3 120.001
23 41 44 Nam C3 C3 97.825
23 41 52 Nam C3 C2 97.832
23 41 90 Nam C3 HC 48.909
114 23 41 HC Nam C3 119.998
23 41 44 Nam C3 C3 97.825
23 41 52 Nam C3 C2 97.832
23 41 90 Nam C3 HC 48.909
41 23 58 C3 Nam C2 120.001
114 23 58 HC Nam C2 120.001
41 23 114 C3 Nam HC 119.998
58 23 114 C2 Nam HC 120.001
53 24 49 C2 Nam C3 164.353
24 49 57 Nam C3 C3 97.827
24 49 59 Nam C3 C2 164.347
24 49 105 Nam C3 HC 48.911
115 24 49 HC Nam C3 97.829
24 49 57 Nam C3 C3 97.827
24 49 59 Nam C3 C2 164.347
24 49 105 Nam C3 HC 48.911
49 24 53 C3 Nam C2 164.353
115 24 53 HC Nam C2 97.819
49 24 115 C3 Nam HC 97.829
53 24 115 C2 Nam HC 97.819
59 25 56 C2 Nam C3 164.347
25 56 63 Nam C3 C3 97.826
25 56 64 Nam C3 C2 164.350
25 56 113 Nam C3 HC 48.916
122 25 56 HC Nam C3 97.819
25 56 63 Nam C3 C3 97.826
25 56 64 Nam C3 C2 164.350
25 56 113 Nam C3 HC 48.916
56 25 59 C3 Nam C2 164.347
122 25 59 HC Nam C2 97.833
56 25 122 C3 Nam HC 97.819
59 25 122 C2 Nam HC 97.833
64 26 54 C2 Nam C3 164.350
26 54 110 Nam C3 HC 130.434
26 54 111 Nam C3 HC 82.170
123 26 54 HC Nam C3 97.823
26 54 110 Nam C3 HC 130.434
26 54 111 Nam C3 HC 82.170
54 26 64 C3 Nam C2 164.350
123 26 64 HC Nam C2 97.827
54 26 123 C3 Nam HC 97.823
64 26 123 C2 Nam HC 97.827
68 27 55 C2 Nam C3 119.995
27 55 58 Nam C3 C2 119.995
27 55 60 Nam C3 C3 119.999
27 55 112 Nam C3 HC 59.995
128 27 55 HC Nam C3 120.009
27 55 58 Nam C3 C2 119.995
27 55 60 Nam C3 C3 119.999
27 55 112 Nam C3 HC 59.995
55 27 68 C3 Nam C2 119.995
128 27 68 HC Nam C2 119.995
55 27 128 C3 Nam HC 120.009
68 27 128 C2 Nam HC 119.995
75 28 66 C2 Nam C3 120.005
28 66 68 Nam C3 C2 120.005
28 66 70 Nam C3 C3 119.999
28 66 129 Nam C3 HC 59.998
140 28 66 HC Nam C3 119.990
28 66 68 Nam C3 C2 120.005
28 66 70 Nam C3 C3 119.999
28 66 129 Nam C3 HC 59.998
66 28 75 C3 Nam C2 120.005
140 28 75 HC Nam C2 120.006
66 28 140 C3 Nam HC 119.990
75 28 140 C2 Nam HC 120.006
141 29 61 HC N3 C3 119.994
29 61 120 N3 C3 HC 79.995
29 61 121 N3 C3 HC 159.998
142 29 61 HC N3 C3 120.002
29 61 120 N3 C3 HC 79.995
29 61 121 N3 C3 HC 159.998
61 29 141 C3 N3 HC 119.994
142 29 141 HC N3 HC 120.005
61 29 142 C3 N3 HC 120.002
141 29 142 HC N3 HC 120.005
143 30 65 HC N3 C3 119.986
30 65 126 N3 C3 HC 80.002
30 65 127 N3 C3 HC 160.014
144 30 65 HC N3 C3 120.004
30 65 126 N3 C3 HC 80.002
30 65 127 N3 C3 HC 160.014
65 30 143 C3 N3 HC 119.986
144 30 143 HC N3 HC 120.010
65 30 144 C3 N3 HC 120.004
143 30 144 HC N3 HC 120.010
150 31 67 HC N3 C3 119.998
31 67 130 N3 C3 HC 80.000
31 67 131 N3 C3 HC 159.998
151 31 67 HC N3 C3 119.995
31 67 130 N3 C3 HC 80.000
31 67 131 N3 C3 HC 159.998
67 31 150 C3 N3 HC 119.998
151 31 150 HC N3 HC 120.006
67 31 151 C3 N3 HC 119.995
150 31 151 HC N3 HC 120.006
154 32 69 HC N3 C3 120.010
32 69 132 N3 C3 HC 79.997
32 69 133 N3 C3 HC 159.988
155 32 69 HC N3 C3 119.997
32 69 132 N3 C3 HC 79.997
32 69 133 N3 C3 HC 159.988
69 32 154 C3 N3 HC 120.010
155 32 154 HC N3 HC 119.993
69 32 155 C3 N3 HC 119.997
154 32 155 HC N3 HC 119.993
82 33 74 C2 Nam C3 119.995
33 74 75 Nam C3 C2 120.001
33 74 79 Nam C3 C3 120.006
33 74 145 Nam C3 HC 60.001
160 33 74 HC Nam C3 119.998
33 74 75 Nam C3 C2 120.001
33 74 79 Nam C3 C3 120.006
33 74 145 Nam C3 HC 60.001
74 33 82 C3 Nam C2 119.995
33 82 164 Nam C2 HC 120.004
160 33 82 HC Nam C2 120.007
33 82 164 Nam C2 HC 120.004
74 33 160 C3 Nam HC 119.998
82 33 160 C2 Nam HC 120.007
162 34 81 HC N3 C3 120.010
34 81 158 N3 C3 HC 79.997
34 81 159 N3 C3 HC 159.998
163 34 81 HC N3 C3 119.997
34 81 158 N3 C3 HC 79.997
34 81 159 N3 C3 HC 159.998
81 34 162 C3 N3 HC 120.010
163 34 162 HC N3 HC 119.993
81 34 163 C3 N3 HC 119.997
162 34 163 HC N3 HC 119.993
40 35 36 C2 C3 C3 97.833
35 36 37 C3 C3 C3 120.009
35 36 84 C3 C3 HC 80.002
35 36 85 C3 C3 HC 159.990
83 35 36 HC C3 C3 48.913
35 36 37 C3 C3 C3 120.009
35 36 84 C3 C3 HC 80.002
35 36 85 C3 C3 HC 159.990
36 35 40 C3 C3 C2 97.833
83 35 40 HC C3 C2 146.747
36 35 83 C3 C3 HC 48.913
40 35 83 C2 C3 HC 146.747
84 36 37 HC C3 C3 159.989
36 37 46 C3 C3 C3 120.004
36 37 47 C3 C3 C3 119.994
36 37 86 C3 C3 HC 59.991
85 36 37 HC C3 C3 80.001
36 37 46 C3 C3 C3 120.004
36 37 47 C3 C3 C3 119.994
36 37 86 C3 C3 HC 59.991
37 36 84 C3 C3 HC 159.989
85 36 84 HC C3 HC 79.988
37 36 85 C3 C3 HC 80.001
84 36 85 HC C3 HC 79.988
47 37 46 C3 C3 C3 120.002
37 46 100 C3 C3 HC 90.005
37 46 101 C3 C3 HC 179.974
37 46 102 C3 C3 HC 90.003
86 37 46 HC C3 C3 179.974
37 46 100 C3 C3 HC 90.005
37 46 101 C3 C3 HC 179.974
37 46 102 C3 C3 HC 90.003
46 37 47 C3 C3 C3 120.002
37 47 97 C3 C3 HC 89.997
37 47 98 C3 C3 HC 179.974
37 47 99 C3 C3 HC 89.998
86 37 47 HC C3 C3 60.004
37 47 97 C3 C3 HC 89.997
37 47 98 C3 C3 HC 179.974
37 47 99 C3 C3 HC 89.998
46 37 86 C3 C3 HC 179.974
47 37 86 C3 C3 HC 60.004
45 38 43 C3 C3 C2 97.826
87 38 43 HC C3 C2 146.742
43 38 45 C2 C3 C3 97.826
38 45 62 C3 C3 Car 119.996
38 45 95 C3 C3 HC 79.997
38 45 96 C3 C3 HC 160.006
87 38 45 HC C3 C3 48.916
38 45 62 C3 C3 Car 119.996
38 45 95 C3 C3 HC 79.997
38 45 96 C3 C3 HC 160.006
43 38 87 C2 C3 HC 146.742
45 38 87 C3 C3 HC 48.916
53 39 48 C2 C3 C3 97.822
39 48 61 C3 C3 C3 119.997
39 48 103 C3 C3 HC 79.998
39 48 104 C3 C3 HC 159.998
88 39 48 HC C3 C3 48.914
39 48 61 C3 C3 C3 119.997
39 48 103 C3 C3 HC 79.998
39 48 104 C3 C3 HC 159.998
48 39 53 C3 C3 C2 97.822
88 39 53 HC C3 C2 146.736
48 39 88 C3 C3 HC 48.914
53 39 88 C2 C3 HC 146.736
52 41 44 C2 C3 C3 164.343
41 44 54 C3 C3 C3 164.354
41 44 93 C3 C3 HC 65.217
41 44 94 C3 C3 HC 82.177
90 41 44 HC C3 C3 48.916
41 44 54 C3 C3 C3 164.354
41 44 93 C3 C3 HC 65.217
41 44 94 C3 C3 HC 82.177
44 41 52 C3 C3 C2 164.343
90 41 52 HC C3 C2 146.741
44 41 90 C3 C3 HC 48.916
52 41 90 C2 C3 HC 146.741
51 42 50 C2 C3 C3 97.827
42 50 65 C3 C3 C3 119.999
42 50 107 C3 C3 HC 80.003
42 50 108 C3 C3 HC 159.995
91 42 50 HC C3 C3 48.914
42 50 65 C3 C3 C3 119.999
42 50 107 C3 C3 HC 80.003
42 50 108 C3 C3 HC 159.995
50 42 51 C3 C3 C2 97.827
91 42 51 HC C3 C2 146.741
50 42 91 C3 C3 HC 48.914
51 42 91 C2 C3 HC 146.741
93 44 54 HC C3 C3 130.430
44 54 110 C3 C3 HC 65.223
44 54 111 C3 C3 HC 82.173
94 44 54 HC C3 C3 82.177
44 54 110 C3 C3 HC 65.223
44 54 111 C3 C3 HC 82.173
54 44 93 C3 C3 HC 130.430
94 44 93 HC C3 HC 147.394
54 44 94 C3 C3 HC 82.177
93 44 94 HC C3 HC 147.394
95 45 62 HC C3 Car 160.007
45 62 72 C3 Car Car 120.004
45 62 73 C3 Car Car 119.996
96 45 62 HC C3 Car 79.998
45 62 72 C3 Car Car 120.004
45 62 73 C3 Car Car 119.996
62 45 95 Car C3 HC 160.007
96 45 95 HC C3 HC 80.009
62 45 96 Car C3 HC 79.998
95 45 96 HC C3 HC 80.009
101 46 100 HC C3 HC 90.000
102 46 100 HC C3 HC 179.974
100 46 101 HC C3 HC 90.000
102 46 101 HC C3 HC 89.992
100 46 102 HC C3 HC 179.974
101 46 102 HC C3 HC 89.992
98 47 97 HC C3 HC 90.005
99 47 97 HC C3 HC 179.974
97 47 98 HC C3 HC 90.005
99 47 98 HC C3 HC 90.000
97 47 99 HC C3 HC 179.974
98 47 99 HC C3 HC 90.000
103 48 61 HC C3 C3 160.004
48 61 120 C3 C3 HC 160.008
48 61 121 C3 C3 HC 80.005
104 48 61 HC C3 C3 80.005
48 61 120 C3 C3 HC 160.008
48 61 121 C3 C3 HC 80.005
61 48 103 C3 C3 HC 160.004
104 48 103 HC C3 HC 79.999
61 48 104 C3 C3 HC 80.005
103 48 104 HC C3 HC 79.999
59 49 57 C2 C3 C3 97.826
49 57 67 C3 C3 C3 120.002
49 57 116 C3 C3 HC 80.000
49 57 117 C3 C3 HC 159.998
105 49 57 HC C3 C3 48.916
49 57 67 C3 C3 C3 120.002
49 57 116 C3 C3 HC 80.000
49 57 117 C3 C3 HC 159.998
57 49 59 C3 C3 C2 97.826
105 49 59 HC C3 C2 146.742
57 49 105 C3 C3 HC 48.916
59 49 105 C2 C3 HC 146.742
107 50 65 HC C3 C3 159.997
50 65 126 C3 C3 HC 160.006
50 65 127 C3 C3 HC 79.995
108 50 65 HC C3 C3 80.006
50 65 126 C3 C3 HC 160.006
50 65 127 C3 C3 HC 79.995
65 50 107 C3 C3 HC 159.997
108 50 107 HC C3 HC 79.992
65 50 108 C3 C3 HC 80.006
107 50 108 HC C3 HC 79.992
111 54 110 HC C3 HC 147.396
110 54 111 HC C3 HC 147.396
60 55 58 C3 C3 C2 120.006
112 55 58 HC C3 C2 60.001
58 55 60 C2 C3 C3 120.006
55 60 69 C3 C3 C3 120.007
55 60 118 C3 C3 HC 79.997
55 60 119 C3 C3 HC 159.988
112 55 60 HC C3 C3 179.974
55 60 69 C3 C3 C3 120.007
55 60 118 C3 C3 HC 79.997
55 60 119 C3 C3 HC 159.988
58 55 112 C2 C3 HC 60.001
60 55 112 C3 C3 HC 179.974
64 56 63 C2 C3 C3 97.824
56 63 71 C3 C3 C3 120.000
56 63 124 C3 C3 HC 80.004
56 63 125 C3 C3 HC 159.994
113 56 63 HC C3 C3 48.910
56 63 71 C3 C3 C3 120.000
56 63 124 C3 C3 HC 80.004
56 63 125 C3 C3 HC 159.994
63 56 64 C3 C3 C2 97.824
113 56 64 HC C3 C2 146.734
63 56 113 C3 C3 HC 48.910
64 56 113 C2 C3 HC 146.734
116 57 67 HC C3 C3 159.999
57 67 130 C3 C3 HC 159.999
57 67 131 C3 C3 HC 80.000
117 57 67 HC C3 C3 80.000
57 67 130 C3 C3 HC 159.999
57 67 131 C3 C3 HC 80.000
67 57 116 C3 C3 HC 159.999
117 57 116 HC C3 HC 79.998
67 57 117 C3 C3 HC 80.000
116 57 117 HC C3 HC 79.998
118 60 69 HC C3 C3 159.995
60 69 132 C3 C3 HC 159.995
60 69 133 C3 C3 HC 80.004
119 60 69 HC C3 C3 80.004
60 69 132 C3 C3 HC 159.995
60 69 133 C3 C3 HC 80.004
69 60 118 C3 C3 HC 159.995
119 60 118 HC C3 HC 79.991
69 60 119 C3 C3 HC 80.004
118 60 119 HC C3 HC 79.991
121 61 120 HC C3 HC 80.003
120 61 121 HC C3 HC 80.003
73 62 72 Car Car Car 120.000
62 72 77 Car Car Car 120.000
62 72 138 Car Car HC 119.993
72 62 73 Car Car Car 120.000
62 73 78 Car Car Car 120.000
62 73 139 Car Car HC 120.005
124 63 71 HC C3 C3 159.996
63 71 136 C3 C3 HC 160.001
63 71 137 C3 C3 HC 79.999
125 63 71 HC C3 C3 80.005
63 71 136 C3 C3 HC 160.001
63 71 137 C3 C3 HC 79.999
71 63 124 C3 C3 HC 159.996
125 63 124 HC C3 HC 79.991
71 63 125 C3 C3 HC 80.005
124 63 125 HC C3 HC 79.991
127 65 126 HC C3 HC 80.011
126 65 127 HC C3 HC 80.011
70 66 68 C3 C3 C2 119.996
129 66 68 HC C3 C2 179.974
68 66 70 C2 C3 C3 119.996
66 70 76 C3 C3 C3 119.992
66 70 134 C3 C3 HC 160.003
66 70 135 C3 C3 HC 79.999
129 66 70 HC C3 C3 60.001
66 70 76 C3 C3 C3 119.992
66 70 134 C3 C3 HC 160.003
66 70 135 C3 C3 HC 79.999
68 66 129 C2 C3 HC 179.974
70 66 129 C3 C3 HC 60.001
131 67 130 HC C3 HC 79.998
130 67 131 HC C3 HC 79.998
133 69 132 HC C3 HC 79.991
132 69 133 HC C3 HC 79.991
134 70 76 HC C3 C3 80.005
70 76 146 C3 C3 HC 80.005
70 76 147 C3 C3 HC 160.009
135 70 76 HC C3 C3 160.009
70 76 146 C3 C3 HC 80.005
70 76 147 C3 C3 HC 160.009
76 70 134 C3 C3 HC 80.005
135 70 134 HC C3 HC 80.004
76 70 135 C3 C3 HC 160.009
134 70 135 HC C3 HC 80.004
137 71 136 HC C3 HC 80.003
136 71 137 HC C3 HC 80.003
138 72 77 HC Car Car 120.006
72 77 80 Car Car Car 120.000
72 77 148 Car Car HC 120.002
77 72 138 Car Car HC 120.006
139 73 78 HC Car Car 119.995
73 78 80 Car Car Car 120.000
73 78 149 Car Car HC 120.000
78 73 139 Car Car HC 119.995
79 74 75 C3 C3 C2 119.993
145 74 75 HC C3 C2 60.000
75 74 79 C2 C3 C3 119.993
74 79 81 C3 C3 C3 119.993
74 79 152 C3 C3 HC 79.997
74 79 153 C3 C3 HC 160.005
145 74 79 HC C3 C3 179.974
74 79 81 C3 C3 C3 119.993
74 79 152 C3 C3 HC 79.997
74 79 153 C3 C3 HC 160.005
75 74 145 C2 C3 HC 60.000
79 74 145 C3 C3 HC 179.974
147 76 146 HC C3 HC 80.004
146 76 147 HC C3 HC 80.004
148 77 80 HC Car Car 119.998
77 80 156 Car Car HC 120.001
80 77 148 Car Car HC 119.998
149 78 80 HC Car Car 120.000
78 80 156 Car Car HC 119.999
80 78 149 Car Car HC 120.000
152 79 81 HC C3 C3 160.010
79 81 158 C3 C3 HC 160.002
79 81 159 C3 C3 HC 80.002
153 79 81 HC C3 C3 80.002
79 81 158 C3 C3 HC 160.002
79 81 159 C3 C3 HC 80.002
81 79 152 C3 C3 HC 160.010
153 79 152 HC C3 HC 80.008
81 79 153 C3 C3 HC 80.002
152 79 153 HC C3 HC 80.008
159 81 158 HC C3 HC 80.000
158 81 159 HC C3 HC 80.000
TORSION ANGLES
16 1 15 165 179.974
17 1 15 165 179.974
18 1 15 165 0.026
15 1 16 166 0.026
17 1 16 166 0.026
18 1 16 166 179.974
157 11 71 63 179.974
157 11 71 136 0.026
157 11 71 137 0.026
161 12 76 70 179.974
161 12 76 146 0.026
161 12 76 147 0.026
43 19 35 36 179.974
43 19 35 40 0.026
43 19 35 83 179.974
89 19 35 36 0.026
89 19 35 40 179.974
89 19 35 83 0.026
35 19 43 3 179.974
35 19 43 38 0.026
89 19 43 3 0.026
89 19 43 38 179.974
40 20 39 48 179.974
40 20 39 53 0.026
40 20 39 88 179.974
92 20 39 48 0.026
92 20 39 53 179.974
92 20 39 88 0.026
39 20 40 2 179.974
39 20 40 35 0.026
92 20 40 2 0.026
92 20 40 35 179.974
51 21 38 43 0.026
51 21 38 45 179.974
51 21 38 87 179.974
106 21 38 43 179.974
106 21 38 45 0.026
106 21 38 87 0.026
38 21 51 4 179.974
38 21 51 42 0.026
106 21 51 4 0.026
106 21 51 42 179.974
52 22 42 50 179.974
52 22 42 51 0.026
52 22 42 91 179.974
109 22 42 50 0.026
109 22 42 51 179.974
109 22 42 91 0.026
42 22 52 5 179.974
42 22 52 41 0.026
109 22 52 5 0.026
109 22 52 41 179.974
58 23 41 44 0.026
58 23 41 52 179.974
58 23 41 90 0.026
114 23 41 44 179.974
114 23 41 52 0.026
114 23 41 90 179.974
41 23 58 7 0.026
41 23 58 55 179.974
114 23 58 7 179.974
114 23 58 55 0.026
53 24 49 57 179.974
53 24 49 59 0.026
53 24 49 105 179.974
115 24 49 57 0.026
115 24 49 59 179.974
115 24 49 105 0.026
49 24 53 6 179.974
49 24 53 39 0.026
115 24 53 6 0.026
115 24 53 39 179.974
59 25 56 63 179.974
59 25 56 64 0.026
59 25 56 113 179.974
122 25 56 63 0.026
122 25 56 64 179.974
122 25 56 113 0.026
56 25 59 8 179.974
56 25 59 49 0.026
122 25 59 8 0.026
122 25 59 49 179.974
64 26 54 44 0.026
64 26 54 110 179.974
64 26 54 111 0.026
123 26 54 44 179.974
123 26 54 110 0.026
123 26 54 111 179.974
54 26 64 9 179.974
54 26 64 56 0.026
123 26 64 9 0.026
123 26 64 56 179.974
68 27 55 58 179.974
68 27 55 60 0.026
68 27 55 112 179.974
128 27 55 58 0.026
128 27 55 60 179.974
128 27 55 112 0.026
55 27 68 10 0.026
55 27 68 66 179.974
128 27 68 10 179.974
128 27 68 66 0.026
75 28 66 68 179.974
75 28 66 70 0.026
75 28 66 129 0.026
140 28 66 68 0.026
140 28 66 70 179.974
140 28 66 129 179.974
66 28 75 13 0.026
66 28 75 74 179.974
140 28 75 13 179.974
140 28 75 74 0.026
141 29 61 48 179.974
141 29 61 120 0.026
141 29 61 121 0.026
142 29 61 48 0.026
142 29 61 120 179.974
142 29 61 121 179.974
143 30 65 50 179.974
143 30 65 126 0.026
143 30 65 127 0.026
144 30 65 50 0.026
144 30 65 126 179.974
144 30 65 127 179.974
150 31 67 57 179.974
150 31 67 130 0.026
150 31 67 131 0.026
151 31 67 57 0.026
151 31 67 130 179.974
151 31 67 131 179.974
154 32 69 60 179.974
154 32 69 132 0.026
154 32 69 133 0.026
155 32 69 60 0.026
155 32 69 132 179.974
155 32 69 133 179.974
82 33 74 75 179.974
82 33 74 79 0.026
82 33 74 145 179.974
160 33 74 75 0.026
160 33 74 79 179.974
160 33 74 145 0.026
74 33 82 14 179.974
74 33 82 164 0.026
160 33 82 14 0.026
160 33 82 164 179.974
162 34 81 79 179.974
162 34 81 158 0.026
162 34 81 159 0.026
163 34 81 79 0.026
163 34 81 158 179.974
163 34 81 159 179.974
19 35 36 37 0.026
19 35 36 84 179.974
19 35 36 85 179.974
40 35 36 37 179.974
40 35 36 84 0.026
40 35 36 85 0.026
83 35 36 37 0.026
83 35 36 84 179.974
83 35 36 85 179.974
19 35 40 2 179.974
19 35 40 20 0.026
36 35 40 2 0.026
36 35 40 20 179.974
83 35 40 2 0.026
83 35 40 20 179.974
35 36 37 46 179.974
35 36 37 47 0.026
35 36 37 86 0.026
84 36 37 46 0.026
84 36 37 47 179.974
84 36 37 86 179.974
85 36 37 46 0.026
85 36 37 47 179.974
85 36 37 86 179.974
36 37 46 100 0.026
36 37 46 101 179.974
36 37 46 102 179.974
47 37 46 100 179.974
47 37 46 101 0.026
47 37 46 102 0.026
86 37 46 100 0.026
86 37 46 101 179.974
86 37 46 102 179.974
36 37 47 97 179.974
36 37 47 98 0.026
36 37 47 99 0.026
46 37 47 97 0.026
46 37 47 98 179.974
46 37 47 99 179.974
86 37 47 97 179.974
86 37 47 98 0.026
86 37 47 99 0.026
21 38 43 3 179.974
21 38 43 19 0.026
45 38 43 3 0.026
45 38 43 19 179.974
87 38 43 3 0.026
87 38 43 19 179.974
21 38 45 62 0.026
21 38 45 95 179.974
21 38 45 96 179.974
43 38 45 62 179.974
43 38 45 95 0.026
43 38 45 96 0.026
87 38 45 62 0.026
87 38 45 95 179.974
87 38 45 96 179.974
20 39 48 61 0.026
20 39 48 103 179.974
20 39 48 104 179.974
53 39 48 61 179.974
53 39 48 103 0.026
53 39 48 104 0.026
88 39 48 61 0.026
88 39 48 103 179.974
88 39 48 104 179.974
20 39 53 6 179.974
20 39 53 24 0.026
48 39 53 6 0.026
48 39 53 24 179.974
88 39 53 6 0.026
88 39 53 24 179.974
23 41 44 54 179.974
23 41 44 93 0.026
23 41 44 94 179.974
52 41 44 54 0.026
52 41 44 93 179.974
52 41 44 94 0.026
90 41 44 54 179.974
90 41 44 93 0.026
90 41 44 94 179.974
23 41 52 5 0.026
23 41 52 22 179.974
44 41 52 5 179.974
44 41 52 22 0.026
90 41 52 5 0.026
90 41 52 22 179.974
22 42 50 65 0.026
22 42 50 107 179.974
22 42 50 108 179.974
51 42 50 65 179.974
51 42 50 107 0.026
51 42 50 108 0.026
91 42 50 65 0.026
91 42 50 107 179.974
91 42 50 108 179.974
22 42 51 4 179.974
22 42 51 21 0.026
50 42 51 4 0.026
50 42 51 21 179.974
91 42 51 4 0.026
91 42 51 21 179.974
41 44 54 26 0.026
41 44 54 110 179.974
41 44 54 111 0.026
93 44 54 26 179.974
93 44 54 110 0.026
93 44 54 111 179.974
94 44 54 26 0.026
94 44 54 110 179.974
94 44 54 111 0.026
38 45 62 72 0.026
38 45 62 73 179.974
95 45 62 72 179.974
95 45 62 73 0.026
96 45 62 72 179.974
96 45 62 73 0.026
39 48 61 29 179.974
39 48 61 120 0.026
39 48 61 121 0.026
103 48 61 29 0.026
103 48 61 120 179.974
103 48 61 121 179.974
104 48 61 29 0.026
104 48 61 120 179.974
104 48 61 121 179.974
24 49 57 67 0.026
24 49 57 116 179.974
24 49 57 117 179.974
59 49 57 67 179.974
59 49 57 116 0.026
59 49 57 117 0.026
105 49 57 67 0.026
105 49 57 116 179.974
105 49 57 117 179.974
24 49 59 8 179.974
24 49 59 25 0.026
57 49 59 8 0.026
57 49 59 25 179.974
105 49 59 8 0.026
105 49 59 25 179.974
42 50 65 30 179.974
42 50 65 126 0.026
42 50 65 127 0.026
107 50 65 30 0.026
107 50 65 126 179.974
107 50 65 127 179.974
108 50 65 30 0.026
108 50 65 126 179.974
108 50 65 127 179.974
27 55 58 7 0.026
27 55 58 23 179.974
60 55 58 7 179.974
60 55 58 23 0.026
112 55 58 7 0.026
112 55 58 23 179.974
27 55 60 69 0.026
27 55 60 118 179.974
27 55 60 119 179.974
58 55 60 69 179.974
58 55 60 118 0.026
58 55 60 119 0.026
112 55 60 69 0.026
112 55 60 118 179.974
112 55 60 119 179.974
25 56 63 71 0.026
25 56 63 124 179.974
25 56 63 125 179.974
64 56 63 71 179.974
64 56 63 124 0.026
64 56 63 125 0.026
113 56 63 71 0.026
113 56 63 124 179.974
113 56 63 125 179.974
25 56 64 9 179.974
25 56 64 26 0.026
63 56 64 9 0.026
63 56 64 26 179.974
113 56 64 9 0.026
113 56 64 26 179.974
49 57 67 31 179.974
49 57 67 130 0.026
49 57 67 131 0.026
116 57 67 31 0.026
116 57 67 130 179.974
116 57 67 131 179.974
117 57 67 31 0.026
117 57 67 130 179.974
117 57 67 131 179.974
55 60 69 32 179.974
55 60 69 132 0.026
55 60 69 133 0.026
118 60 69 32 0.026
118 60 69 132 179.974
118 60 69 133 179.974
119 60 69 32 0.026
119 60 69 132 179.974
119 60 69 133 179.974
45 62 72 77 179.974
45 62 72 138 0.026
73 62 72 77 0.026
73 62 72 138 179.974
45 62 73 78 179.974
45 62 73 139 0.026
72 62 73 78 0.026
72 62 73 139 179.974
56 63 71 11 179.974
56 63 71 136 0.026
56 63 71 137 0.026
124 63 71 11 0.026
124 63 71 136 179.974
124 63 71 137 179.974
125 63 71 11 0.026
125 63 71 136 179.974
125 63 71 137 179.974
28 66 68 10 0.026
28 66 68 27 179.974
70 66 68 10 179.974
70 66 68 27 0.026
129 66 68 10 179.974
129 66 68 27 0.026
28 66 70 76 0.026
28 66 70 134 179.974
28 66 70 135 179.974
68 66 70 76 179.974
68 66 70 134 0.026
68 66 70 135 0.026
129 66 70 76 0.026
129 66 70 134 179.974
129 66 70 135 179.974
66 70 76 12 179.974
66 70 76 146 0.026
66 70 76 147 0.026
134 70 76 12 0.026
134 70 76 146 179.974
134 70 76 147 179.974
135 70 76 12 0.026
135 70 76 146 179.974
135 70 76 147 179.974
62 72 77 80 0.026
62 72 77 148 179.974
138 72 77 80 179.974
138 72 77 148 0.026
62 73 78 80 0.026
62 73 78 149 179.974
139 73 78 80 179.974
139 73 78 149 0.026
33 74 75 13 0.026
33 74 75 28 179.974
79 74 75 13 179.974
79 74 75 28 0.026
145 74 75 13 0.026
145 74 75 28 179.974
33 74 79 81 0.026
33 74 79 152 179.974
33 74 79 153 179.974
75 74 79 81 179.974
75 74 79 152 0.026
75 74 79 153 0.026
145 74 79 81 179.974
145 74 79 152 0.026
145 74 79 153 0.026
72 77 80 78 0.026
72 77 80 156 179.974
148 77 80 78 179.974
148 77 80 156 0.026
73 78 80 77 0.026
73 78 80 156 179.974
149 78 80 77 179.974
149 78 80 156 0.026
74 79 81 34 179.974
74 79 81 158 0.026
74 79 81 159 0.026
152 79 81 34 0.026
152 79 81 158 179.974
152 79 81 159 179.974
153 79 81 34 0.026
153 79 81 158 179.974
153 79 81 159 179.974
CHIRAL ATOMS
C 35 is chiral: counterclockwise
C 38 is chiral: counterclockwise
C 39 is chiral: counterclockwise
C 41 is chiral: counterclockwise
C 42 is chiral: counterclockwise
C 49 is chiral: counterclockwise
C 55 is chiral: counterclockwise
C 56 is chiral: counterclockwise
C 66 is chiral: counterclockwise
C 74 is chiral: counterclockwise
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