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Ascomycin |
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ID: API-28823 CAS:104987-12-4 Supplier:APIchem SMILES:O1[C@H]2[C@@H](OC)C[C@H]([C@]1(O)C(=O)C(=O)N1[C@@H](CCCC1)C(=O)O[C@@H]([C@@H]([C@@H](O)CC(=O)[C@@H](C=C(C[C@@H](C[C@@H]2OC)C)C)CC)C)/C(=C/[C@H]1C[C@@H](OC)[C@H](O)CC1)C)C ChemMol.com FORMULA: C43H69NO12
MASS: 792.0075
EXACT MASS: 791.4819767
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 O 5 O 6
------------------------------------------------------------------
O 1 0.0000
O 2 1.9017 0.0000
O 3 2.0000 0.6782 0.0000
O 4 1.0000 2.7426 2.6457 0.0000
O 5 2.2631 3.8192 3.5576 1.2765 0.0000
O 6 7.9968 9.7916 9.5914 7.0572 6.0391 0.0000
O 7 2.5978 3.8464 4.2754 2.9943 4.0001 8.1818
O 8 7.8551 9.7454 9.6823 7.0397 6.2987 2.0000
O 9 3.2590 4.8175 5.1523 3.3045 3.9948 7.2534
O 10 5.4020 6.8944 6.5311 4.4050 3.1443 3.6668
O 11 1.9163 3.8055 3.8996 1.4764 2.0000 6.4240
O 12 6.4431 7.1549 6.5611 5.6587 4.5825 6.7248
N 13 2.9050 4.7777 4.8963 2.4386 2.6457 5.8320
C 14 1.0000 1.9859 1.7320 1.0000 1.8431 7.8629
C 15 1.0181 2.3040 2.6543 1.7516 2.9935 8.2637
C 16 1.0181 1.0000 0.9819 1.7516 2.8267 8.7925
C 17 1.0271 1.2988 1.7322 2.0271 3.2849 8.9756
C 18 1.0000 2.8626 2.9999 1.0000 2.0867 7.2751
C 19 1.7320 1.5380 1.0000 2.0000 2.6766 8.7091
C 20 2.6458 2.3860 1.7321 2.6458 2.9051 8.7593
C 21 3.5722 2.8863 2.2129 3.6439 3.8508 9.5586
C 22 1.9016 2.4541 2.9934 2.7426 3.9928 9.1250
C 23 5.3512 7.1534 6.9771 4.4147 3.4509 2.6457
C 24 1.7321 3.2966 3.6055 2.0000 3.0132 7.6191
C 25 6.3072 8.0760 7.8629 5.3512 4.3084 1.7320
C 26 5.2451 7.1218 7.0396 4.4006 3.6756 3.0000
C 27 7.0572 8.8782 8.7091 6.1366 5.1785 1.0000
C 28 6.9771 8.8528 8.7593 6.1265 5.3309 1.7321
C 29 6.1265 8.0201 7.9737 5.3281 4.6653 2.6458
C 30 2.6766 4.5694 4.5496 1.9162 1.7320 5.4419
C 31 4.0089 3.7165 3.0402 3.8284 3.6955 9.0210
C 32 2.4385 4.1747 4.4137 2.3354 3.0000 6.8314
C 33 3.2579 4.7942 4.4888 2.2631 1.0000 5.1785
C 34 3.5576 5.4109 5.3095 2.6766 2.0000 4.4677
C 35 3.8996 5.7596 5.8942 3.4226 3.4641 5.3626
C 36 3.9165 5.1997 4.7827 2.9744 1.7321 5.3309
C 37 4.6489 6.3695 6.1366 3.6697 2.5794 3.4641
C 38 4.4072 6.2947 6.2416 3.5960 2.9999 3.8348
C 39 4.5496 6.4476 6.4987 3.8996 3.6055 4.3708
C 40 3.6490 5.3838 5.1758 2.6718 1.6383 4.4170
C 41 4.1118 2.9552 2.3620 4.3768 4.7528 10.5452
C 42 4.8818 6.1996 5.7764 3.9165 2.6458 4.6653
C 43 1.8431 3.6789 3.5960 0.9510 1.0000 6.1538
C 44 3.9165 4.1017 3.4604 3.4918 3.0513 8.0598
C 45 2.3008 1.0001 1.6738 3.2774 4.4810 10.2935
C 46 5.6174 6.7443 6.2522 4.6972 3.4640 5.1349
C 47 3.0000 1.3718 1.0001 3.6056 4.4073 10.4411
C 48 4.6973 5.7523 5.2535 3.8173 2.6458 5.6586
C 49 4.7219 5.4538 4.8818 3.9755 3.0000 6.6539
C 50 3.2406 5.1172 5.0545 2.4090 1.9178 4.8339
C 51 4.6972 5.0715 4.4424 4.1213 3.3990 7.6411
C 52 5.5488 6.4142 5.8587 4.7219 3.6056 6.1336
C 53 3.0347 3.5705 3.0030 2.5147 2.0773 7.4642
C 54 3.8882 4.8703 4.3690 3.0645 2.0128 6.1762
C 55 8.7734 10.6055 10.4411 7.8630 6.9084 1.0001
C 56 2.9898 3.8705 3.3732 2.2793 1.5488 6.8054
H 57 1.7860 2.6921 2.2825 1.3086 1.4269 7.4155
H 58 1.5407 2.9106 3.2743 2.0441 3.1819 8.0482
H 59 1.5407 1.0823 0.6459 2.0441 2.9121 8.9474
H 60 1.5536 0.8294 1.4241 2.5331 3.7497 9.5475
H 61 1.5536 1.6269 2.1893 2.5331 3.8081 9.3303
H 62 1.2347 1.1432 0.8743 1.7732 2.7163 8.7355
H 63 2.3548 2.5666 1.9850 2.1606 2.2928 8.1472
H 64 3.0874 3.0041 2.3521 2.9083 2.8962 8.5275
H 65 3.1964 2.2988 1.6362 3.4233 3.8345 9.7127
H 66 1.7900 1.8857 2.4705 2.7464 4.0227 9.4402
H 67 2.4941 2.7332 3.3396 3.3598 4.6127 9.6725
H 68 2.1903 3.0428 3.5479 2.8757 4.0586 8.8421
H 69 5.5078 7.2426 7.0101 4.5354 3.4525 2.6008
H 70 6.8205 8.5518 8.3063 5.8488 4.7504 1.4155
H 71 6.0645 7.7722 7.5161 5.0840 3.9630 2.1829
H 72 4.6373 6.5080 6.4202 3.7826 3.0685 3.4978
H 73 5.0596 6.9574 6.9336 4.2899 3.7352 3.4978
H 74 7.5513 9.3947 9.2492 6.6525 5.7393 0.8743
H 75 7.5230 9.3856 9.2672 6.6490 5.7921 1.2347
H 76 5.7848 7.6863 7.6862 5.0481 4.5199 3.2657
H 77 6.5731 8.4737 8.4605 5.8176 5.2240 2.8114
H 78 2.7664 4.5603 4.4145 1.8195 1.0828 5.2391
H 79 4.5679 4.3365 3.6600 4.3098 4.0298 9.0435
H 80 4.4510 3.9160 3.2410 4.3609 4.3004 9.6215
H 81 2.8997 4.5816 4.3579 1.9046 0.8204 5.2335
H 82 4.0257 5.8309 5.6720 3.0901 2.1943 3.9718
H 83 3.2503 5.0372 4.8753 2.2994 1.4331 4.7578
H 84 1.6200 3.3088 3.1407 0.6200 0.6845 6.4836
H 85 3.7849 5.5784 5.7817 3.4638 3.7220 5.9676
H 86 4.4684 6.3043 6.4677 4.0323 4.0760 5.3620
H 87 3.5226 4.6674 4.2185 2.6439 1.5201 5.9342
H 88 4.9847 6.6179 6.3280 3.9880 2.7991 3.4115
H 89 5.0217 6.9119 6.8616 4.2160 3.5888 3.3553
H 90 4.6385 6.4898 6.3734 3.7515 2.9560 3.4135
H 91 4.9271 6.8069 6.9073 4.3588 4.1712 4.6017
H 92 5.1203 7.0216 7.0464 4.4227 4.0023 3.8353
H 93 4.6117 3.5605 2.9496 4.7851 5.0260 10.6595
H 94 4.5257 3.1603 2.6469 4.8791 5.3296 11.1580
H 95 3.6489 2.3576 1.7963 4.0230 4.5482 10.4664
H 96 4.5215 5.9720 5.6037 3.5321 2.2585 4.4114
H 97 2.8281 1.1767 1.7496 3.7730 4.9289 10.8212
H 98 2.7088 1.6201 2.2930 3.7069 4.9487 10.6401
H 99 1.8323 1.1767 1.8197 2.8311 4.0784 9.7767
H 100 5.9433 7.1841 6.7222 4.9881 3.7220 4.5709
H 101 6.2068 7.2703 6.7549 5.2993 4.0761 5.3093
H 102 3.0634 1.7509 1.1767 3.5087 4.1504 10.1421
H 103 3.6200 1.9410 1.6200 4.2100 4.9623 10.9807
H 104 3.0635 1.2112 1.1767 3.8025 4.7321 10.7677
H 105 5.0757 6.2537 5.7832 4.1469 2.9083 5.0985
H 106 5.2190 6.1519 5.6154 4.3733 3.2380 5.9378
H 107 4.3743 5.2762 4.7457 3.5659 2.5121 6.2302
H 108 4.7221 5.6578 5.1291 3.8880 2.7819 6.0342
H 109 2.6360 4.5027 4.4345 1.7890 1.4278 5.3903
H 110 3.1751 5.0767 5.0967 2.4860 2.3046 5.1520
H 111 3.8500 5.7328 5.6745 3.0290 2.4669 4.2950
H 112 5.2643 5.5106 4.8612 4.7238 4.0188 8.0425
H 113 7.9139 9.8142 9.7936 7.1487 6.5031 2.6200
H 114 2.7536 3.0227 2.4253 2.4345 2.3249 7.9883
H 115 2.5324 3.3505 2.8617 1.9208 1.4907 7.1404
H 116 3.4065 4.1386 3.5949 2.7367 1.9984 6.9558
H 117 3.5922 4.7903 4.3549 2.6890 1.5170 5.7584
H 118 4.3648 5.4535 4.9695 3.4804 2.3107 5.6764
H 119 8.4152 10.2723 10.1420 7.5329 6.6448 1.1767
H 120 9.2764 11.1253 10.9807 8.3836 7.4638 1.6200
H 121 9.1595 10.9635 10.7676 8.2266 7.2157 1.1766
H 122 6.0190 7.4892 7.1099 5.0229 3.7590 3.4346
H 123 3.3433 3.9339 3.3653 2.7559 2.1589 7.2757
H 124 2.4724 3.2507 2.7573 1.8969 1.5423 7.2375
H 125 2.7331 3.9058 3.4928 1.8878 0.9517 6.3609
O 7 O 8 O 9 O 10 O 11 O 12
------------------------------------------------------------------
O 7 0.0000
O 8 7.3979 0.0000
O 9 1.1963 6.3121 0.0000
O 10 6.6627 4.8250 6.2018 0.0000
O 11 2.1413 6.0391 1.9965 4.5297 0.0000
O 12 8.5756 8.1502 8.5261 3.3671 6.5574 0.0000
N 13 2.3637 5.2169 1.6706 4.5330 0.9999 6.9999
C 14 3.5681 7.9737 4.1088 4.9134 2.4387 5.5487
C 15 1.6503 7.8721 2.5162 6.0364 1.8543 7.3843
C 16 3.4046 8.7790 4.2081 5.9260 2.9240 6.4339
C 17 2.5599 8.7327 3.5209 6.4270 2.6994 7.3037
C 18 1.9958 6.9771 2.3788 5.0443 0.9511 6.6140
C 19 4.3008 8.9220 4.9845 5.5568 3.4226 5.6174
C 20 5.2422 9.1912 5.8401 5.3700 4.1219 4.8817
C 21 6.1485 10.0970 6.8050 6.0547 5.1193 5.0080
C 22 1.5487 8.5944 2.7028 7.0271 2.7087 8.3397
C 23 5.7409 3.0000 4.9662 2.1032 3.8348 5.4462
C 24 1.0000 7.0572 1.5482 5.7867 1.2765 7.5810
C 25 6.7321 2.6458 5.9252 2.1889 4.8331 5.5058
C 26 5.1819 2.6458 4.2753 3.0562 3.5081 6.3452
C 27 7.1818 1.7321 6.2584 3.1744 5.4419 6.4474
C 28 6.7433 1.0000 5.7256 3.8723 5.2169 7.2230
C 29 5.7540 1.7320 4.7263 3.8245 4.3084 7.1776
C 30 3.0488 5.1786 2.6033 3.6377 1.0000 5.9999
C 31 6.6029 9.7360 7.1146 5.4190 5.2786 4.0398
C 32 1.3701 6.1539 1.0000 5.3698 0.9999 7.5498
C 33 4.7656 5.6586 4.5552 2.1450 2.6458 3.9999
C 34 4.0006 4.3777 3.4012 2.8191 2.0000 5.5677
C 35 2.9307 4.4677 1.8962 4.7518 2.0000 7.5498
C 36 5.6938 6.1337 5.5441 1.8126 3.6056 2.9999
C 37 5.4499 4.0000 4.8583 1.4621 3.3839 4.6266
C 38 4.3597 3.4509 3.5175 3.1587 2.6457 6.2449
C 39 3.9114 3.5081 2.8960 4.1586 2.6457 7.2111
C 40 4.5915 4.7055 4.1378 2.0793 2.4724 4.7055
C 41 6.5895 11.0355 7.3690 7.0544 5.8282 5.8799
C 42 6.4907 5.7419 6.2071 1.0000 4.3590 2.6457
C 43 3.0485 6.0887 2.9954 3.7686 1.0001 5.5677
C 44 6.4339 8.8528 6.7852 4.4357 4.8495 3.2004
C 45 3.5093 10.0651 4.6150 7.6157 4.0282 8.1071
C 46 7.4051 6.4475 7.1772 1.6383 5.2915 1.7320
C 47 5.2005 10.6194 6.1245 7.2383 4.8964 6.8421
C 48 6.6428 6.7249 6.5363 1.9924 4.5827 1.9999
C 49 6.9372 7.7122 6.9941 2.9898 5.0001 1.7320
C 50 3.5943 4.6334 3.0195 3.1843 1.6052 5.8029
C 51 7.1135 8.6385 7.3323 3.9743 5.3468 2.2128
C 52 7.6049 7.4044 7.5305 2.5795 5.5678 0.9999
C 53 5.4862 8.0888 5.7945 3.9622 3.8506 3.5915
C 54 5.9845 7.0273 6.0017 2.5652 4.0107 2.5977
C 55 8.7292 1.7320 7.7248 4.6617 7.1079 7.7123
C 56 5.2696 7.4240 5.4490 3.3445 3.4639 3.4566
H 57 4.2362 7.7252 4.6131 4.2490 2.7424 4.6991
H 58 1.0585 7.5213 1.9077 6.0836 1.6487 7.6963
H 59 4.0181 9.0641 4.7870 5.8967 3.3732 6.0811
H 60 3.0578 9.3428 4.0834 6.8904 3.3151 7.5296
H 61 2.3062 8.9679 3.3914 6.9339 2.9439 7.9162
H 62 3.7326 8.8081 4.4841 5.7574 3.0738 6.1114
H 63 4.9340 8.5726 5.4317 4.7945 3.6285 4.5886
H 64 5.6773 9.0895 6.1864 5.0348 4.3688 4.2907
H 65 5.7233 10.1305 6.4548 6.3010 4.8777 5.5246
H 66 2.1580 9.0163 3.2877 7.1319 3.0258 8.1893
H 67 1.7893 9.0687 2.9855 7.6426 3.2800 8.9371
H 68 0.9533 8.1976 2.1376 6.9760 2.5074 8.5327
H 69 6.1440 3.3533 5.4430 1.5424 4.1469 4.9084
H 70 7.3376 2.8113 6.5430 2.2564 5.4095 5.4180
H 71 6.7284 3.2657 6.0114 1.5778 4.7331 4.8860
H 72 4.7201 3.2657 3.8970 2.8553 2.9400 6.0214
H 73 4.7274 2.8114 3.7572 3.5844 3.2277 6.8055
H 74 7.5141 1.2347 6.5337 3.7893 5.8734 7.0394
H 75 7.3581 0.8743 6.3453 4.0283 5.7953 7.3199
H 76 5.2210 2.1829 4.1596 4.1225 3.9149 7.4261
H 77 5.9855 1.4156 4.8966 4.4269 4.7103 7.7864
H 78 3.7442 5.2963 3.4261 2.9303 1.6039 5.1499
H 79 7.1513 9.8788 7.6122 5.3949 5.7308 3.6381
H 80 7.0479 10.3549 7.6194 6.0036 5.8259 4.3929
H 81 4.1842 5.4884 3.9374 2.5713 2.0500 4.6179
H 82 4.6189 4.1083 4.0104 2.2491 2.5913 5.1817
H 83 4.1068 4.8723 3.6754 2.5605 1.9884 5.0467
H 84 3.3683 6.5598 3.4799 3.7876 1.5029 5.2096
H 85 2.4346 4.9915 1.3225 5.3045 1.9883 7.9886
H 86 3.2243 4.2491 2.0794 5.1613 2.5912 8.0745
H 87 5.5137 6.6647 5.4947 2.4309 3.5087 3.0633
H 88 5.9850 4.2522 5.4439 0.8481 3.8826 4.1116
H 89 4.8337 2.8338 3.9052 3.3095 3.2325 6.5415
H 90 4.8672 3.3445 4.0883 2.5790 3.0114 5.7556
H 91 3.9574 3.4711 2.8431 4.7425 3.0113 7.8278
H 92 4.5228 2.8884 3.4818 4.0857 3.2325 7.2795
H 93 7.1325 11.2555 7.8692 7.0979 6.2546 5.6272
H 94 6.9216 11.6225 7.7629 7.6741 6.3074 6.4391
H 95 6.0614 10.8466 6.8882 7.0652 5.4393 6.1847
H 96 5.9653 5.3098 5.6287 0.9276 3.8250 3.2505
H 97 4.1175 10.6449 5.2324 8.0374 4.6160 8.3064
H 98 3.4327 10.3072 4.5955 8.0927 4.2793 8.7028
H 99 2.9062 9.4904 3.9985 7.2226 3.4517 7.9512
H 100 7.5610 5.9721 7.2363 1.2775 5.4243 2.1828
H 101 8.0247 6.7619 7.7930 2.0576 5.9114 1.4156
H 102 5.4451 10.4290 6.2870 6.8379 4.8912 6.2647
H 103 5.7866 11.2057 6.7313 7.7093 5.5150 7.0820
H 104 5.0210 10.8420 6.0218 7.6680 4.9795 7.4265
H 105 6.8494 6.2608 6.6360 1.4543 4.7391 2.0938
H 106 7.2381 7.1373 7.1525 2.3233 5.1928 1.3799
H 107 6.4892 7.2124 6.4945 2.5676 4.5068 2.0938
H 108 6.7780 7.1076 6.7333 2.3699 4.7584 1.8010
H 109 3.2864 5.2524 2.9121 3.3773 1.1696 5.6678
H 110 3.1007 4.7120 2.4289 3.7912 1.3295 6.4023
H 111 3.9756 4.0148 3.2439 3.1052 2.1340 5.9995
H 112 7.7119 9.1278 7.9486 4.3892 5.9651 2.0934
H 113 7.2503 0.6200 6.1244 5.2871 6.0504 8.6385
H 114 5.3040 8.5194 5.7362 4.5428 3.8689 4.1372
H 115 4.9091 7.6426 5.1820 3.7733 3.2316 3.9433
H 116 5.7300 7.6842 5.9173 3.3956 3.9312 3.0741
H 117 5.5171 6.4959 5.4600 2.2637 3.4836 3.0744
H 118 6.3092 6.6487 6.2177 2.0225 4.2567 2.3094
H 119 8.2355 1.1120 7.2030 4.6471 6.6935 7.8279
H 120 9.1073 1.8397 8.0656 5.2794 7.5674 8.3259
H 121 9.2381 2.3520 8.2600 4.7576 7.5505 7.6453
H 122 7.2613 4.8193 6.7660 0.6200 5.1339 3.3424
H 123 5.7457 7.9816 5.9975 3.7193 4.0284 3.2306
H 124 4.8771 7.7250 5.1742 3.8789 3.2355 4.0221
H 125 4.8263 6.8772 4.9175 3.0508 2.9219 3.7721
N 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
N 13 0.0000
C 14 3.4225 0.0000
C 15 2.6835 2.0181 0.0000
C 16 3.9183 1.0159 1.7556 0.0000
C 17 3.6168 1.7556 1.0159 1.0159 0.0000
C 18 1.9162 1.7320 1.0159 2.0181 1.7556 0.0000
C 19 4.4137 1.0000 2.6603 0.9979 2.0136 2.6457
C 20 5.0751 1.7321 3.6213 1.9978 3.0137 3.4641
C 21 6.0750 2.7104 4.5058 2.7908 3.7829 4.4376
C 22 3.3811 2.8625 1.0000 2.3039 1.2987 1.9859
C 23 3.3838 5.2451 5.6494 6.1559 6.3333 4.6489
C 24 1.8430 2.6458 0.9979 2.6604 2.0137 1.0001
C 25 4.3708 6.1366 6.6403 7.0762 7.3015 5.6355
C 26 2.8376 5.3280 5.3624 6.1462 6.1612 4.4147
C 27 4.8331 6.9771 7.2877 7.8823 8.0225 6.3072
C 28 4.4678 7.0397 7.0676 7.8748 7.8874 6.1366
C 29 3.5082 6.2778 6.1461 7.0594 7.0007 5.2452
C 30 1.0000 2.9050 2.8218 3.6157 3.5824 1.8431
C 31 6.1680 3.0402 5.0064 3.4120 4.4278 4.7418
C 32 1.0001 3.1971 1.9175 3.4393 2.9213 1.4763
C 33 2.9999 2.8088 3.9351 3.8098 4.2822 2.9743
C 34 1.7320 3.5960 3.8061 4.4269 4.5144 2.8088
C 35 1.0001 4.4138 3.6006 4.9150 4.5690 2.9051
C 36 4.0000 3.2580 4.7166 4.2702 4.9081 3.8173
C 37 3.1930 4.4147 5.0890 5.3699 5.6623 4.0731
C 38 2.0000 4.5496 4.4999 5.3292 5.3079 3.5576
C 39 1.7321 4.8963 4.4146 5.5390 5.3313 3.5961
C 40 2.4785 3.4461 4.1096 4.3838 4.6627 3.0948
C 41 6.8116 3.3901 4.9430 3.1881 4.0839 5.0567
C 42 4.5826 4.2552 5.6365 5.2687 5.8853 4.6973
C 43 1.7320 1.9162 2.2803 2.6963 2.8353 1.2765
C 44 5.6539 2.9173 4.9343 3.5610 4.5445 4.4744
C 45 4.9233 2.7377 2.2521 1.7321 1.3343 3.0886
C 46 5.5677 4.8817 6.4444 5.8718 6.5869 5.5487
C 47 5.8942 2.6458 3.6126 1.9819 2.6408 4.0000
C 48 5.0000 3.9165 5.5684 4.8944 5.6429 4.7219
C 49 5.5677 3.8173 5.6784 4.7065 5.5720 4.9527
C 50 1.3493 3.3655 3.4302 4.1458 4.1724 2.4449
C 51 6.0431 3.7177 5.7029 4.4662 5.4186 5.1213
C 52 6.0000 4.6973 6.4628 5.6281 6.4493 5.6588
C 53 4.6571 2.0563 4.0426 2.8560 3.7755 3.5078
C 54 4.5681 3.0620 4.8009 4.0249 4.8044 4.0166
C 55 6.4240 8.7091 8.9614 9.6108 9.7268 7.9969
C 56 4.1887 2.1011 3.9520 3.0377 3.8557 3.2741
H 57 3.6438 0.8500 2.7862 1.8014 2.6056 2.2759
H 58 2.3047 2.5203 0.6200 2.3678 1.6132 1.0954
H 59 4.3730 1.0954 2.3678 0.6200 1.6132 2.5203
H 60 4.2367 2.0552 1.6131 1.0958 0.6199 2.3678
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------------------------------------------------------------------
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------------------------------------------------------------------
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H 106 3.3788 4.0842 3.2381 3.8582 3.6749 3.8859
H 107 2.8343 3.4749 2.6781 3.5641 3.2146 3.1210
H 108 3.0979 3.7685 2.8549 3.6121 3.3425 3.4160
H 109 5.4558 5.7001 1.0501 1.4581 0.8215 1.3715
H 110 6.3317 6.5652 1.8411 1.5816 1.3609 2.1832
H 111 6.4269 6.7535 1.7653 0.8624 1.1132 2.5841
H 112 1.5561 2.3094 4.4227 5.4605 5.0259 4.4689
H 113 10.2037 10.6484 5.7091 4.3410 5.0701 6.7054
H 114 1.8760 1.9945 3.0710 4.4295 3.7267 2.4299
H 115 2.5537 2.8135 2.2031 3.5543 2.8623 1.7336
H 116 2.2079 2.6843 2.5041 3.7182 3.1495 2.4378
H 117 3.3829 3.8887 1.6250 2.6215 2.1852 2.1721
H 118 3.3726 3.9879 2.3144 3.0633 2.7880 2.9693
H 119 9.9397 10.4767 5.8246 4.4722 5.2676 7.0017
H 120 10.6385 11.2006 6.6452 5.3089 6.1059 7.8431
H 121 10.1518 10.7475 6.4097 5.1380 5.9274 7.6567
H 122 5.7640 6.4074 3.1903 2.7743 3.1547 4.4062
H 123 1.9371 2.3767 2.7327 3.9869 3.3875 2.5256
H 124 2.5245 2.7581 2.2732 3.6316 2.9302 1.7446
H 125 3.1607 3.5171 1.5020 2.8090 2.1620 1.4652
H 85 H 86 H 87 H 88 H 89 H 90
------------------------------------------------------------------
H 85 0.0000
H 86 0.7971 0.0000
H 87 5.0924 5.3199 0.0000
H 88 4.4912 4.3198 2.5294 0.0000
H 89 2.6463 2.1561 4.2936 2.4748 0.0000
H 90 2.9532 2.6463 3.5240 1.7322 0.7971 0.0000
H 91 1.5279 0.7847 5.2512 3.8946 1.5278 2.1652
H 92 2.1653 1.5279 4.8916 3.2456 0.7846 1.5278
H 93 8.2416 8.8129 4.7256 7.2509 8.6124 7.9459
H 94 8.2712 8.8963 5.2575 7.7489 8.9052 8.2843
H 95 7.3981 8.0297 4.6344 7.0718 8.1002 7.5026
H 96 4.8784 4.8695 1.5445 1.0611 3.3113 2.5175
H 97 6.1886 6.9575 5.8406 7.7237 7.8188 7.4653
H 98 5.6550 6.4425 6.0432 7.6935 7.5117 7.2397
H 99 4.9527 5.7259 5.2134 6.8169 6.6802 6.3831
H 100 6.4468 6.3708 2.5168 2.1096 4.5826 3.8383
H 101 7.0839 7.0600 2.6871 2.8686 5.3421 4.5826
H 102 6.8328 7.4817 4.4189 6.7759 7.6520 7.0864
H 103 7.4005 8.0874 5.2937 7.6300 8.4058 7.8714
H 104 6.7856 7.5048 5.3123 7.4928 8.0154 7.5431
H 105 5.9769 6.0096 1.5930 2.0690 4.4543 3.6649
H 106 6.6115 6.7150 1.7346 2.9368 5.2763 4.4810
H 107 6.0731 6.2651 1.0000 2.9627 5.0646 4.2724
H 108 6.2493 6.3975 1.2644 2.8599 5.0809 4.2841
H 109 2.3633 2.6526 2.7291 2.7132 2.4271 2.0040
H 110 1.5891 1.7817 3.5536 3.0170 1.9044 1.7733
H 111 2.2090 2.0938 3.3971 2.2833 1.1872 0.8974
H 112 7.7343 8.0234 2.7280 4.8758 6.9759 6.1885
H 113 4.8191 4.0451 6.9925 4.6586 2.9418 3.5589
H 114 5.8217 6.2947 2.1120 4.5795 5.8918 5.2121
H 115 5.1202 5.5368 1.3732 3.7405 5.0252 4.3376
H 116 5.7204 6.0520 1.0303 3.5570 5.2417 4.4929
H 117 5.0180 5.2227 0.1758 2.3538 4.1469 3.3724
H 118 5.7029 5.8424 0.8423 2.3981 4.5437 3.7481
H 119 5.8826 5.1825 6.7628 4.2452 3.4697 3.7826
H 120 6.7438 6.0317 7.4962 4.9669 4.3461 4.6389
H 121 6.9518 6.2922 7.0796 4.5687 4.4074 4.5504
H 122 5.8211 5.6240 2.9536 1.3314 3.6647 2.9929
H 123 5.8682 6.2333 1.3446 3.8738 5.5044 4.7662
H 124 5.1398 5.5694 1.4799 3.8400 5.0948 4.4139
H 125 4.6723 5.0046 0.7956 2.9664 4.3054 3.5936
H 91 H 92 H 93 H 94 H 95 H 96
------------------------------------------------------------------
H 91 0.0000
H 92 0.7971 0.0000
H 93 9.0813 9.0100 0.0000
H 94 9.2346 9.2378 0.8768 0.0000
H 95 8.3817 8.4067 1.2399 0.8768 0.0000
H 96 4.5809 4.0339 6.2604 6.8019 6.1683 0.0000
H 97 7.5383 7.8442 4.2176 3.6127 2.9802 7.1195
H 98 7.0751 7.4547 5.0107 4.4535 3.7714 7.1962
H 99 6.3218 6.6590 4.7372 4.3138 3.5301 6.3304
H 100 5.9932 5.3552 6.7364 7.4171 6.9266 1.6093
H 101 6.7212 6.1073 6.4223 7.1584 6.7496 2.2059
H 102 7.8611 7.9215 1.8127 1.4793 0.6196 5.9236
H 103 8.5180 8.6312 2.0938 1.3983 0.9589 6.7927
H 104 7.9893 8.1706 2.8835 2.2621 1.6582 6.7409
H 105 5.7375 5.1867 5.8663 6.5192 6.0033 1.1572
H 106 6.5001 5.9894 5.2870 6.0033 5.5782 1.9661
H 107 6.1433 5.7194 4.6264 5.2870 4.7989 1.9028
H 108 6.2304 5.7646 4.9431 5.6256 5.1595 1.8214
H 109 2.7605 2.6827 6.3446 6.5551 5.7257 2.7263
H 110 1.9075 1.9509 7.1743 7.3430 6.4977 3.3007
H 111 1.8647 1.5420 7.4873 7.7474 6.9322 2.7772
H 112 7.9789 7.6063 3.5395 4.3656 4.1857 3.8222
H 113 3.2929 2.8273 11.5048 11.8316 11.0355 5.7030
H 114 6.4690 6.3272 2.7366 3.1697 2.5225 3.6492
H 115 5.6608 5.4815 3.6133 4.0253 3.3314 2.8579
H 116 6.0765 5.7914 3.7114 4.2827 3.7183 2.5497
H 117 5.1332 4.7565 4.9013 5.4307 4.8027 1.3714
H 118 5.6758 5.2181 5.1091 5.7327 5.1935 1.3390
H 119 4.3978 3.7232 11.4582 11.8983 11.1642 5.2939
H 120 5.2474 4.5900 12.2125 12.6790 11.9607 5.9939
H 121 5.5127 4.7890 11.8043 12.3175 11.6342 5.5456
H 122 5.1501 4.4493 7.5379 8.1496 7.5727 1.5185
H 123 6.2903 6.0337 3.3887 3.9602 3.4059 2.8718
H 124 5.7071 5.5407 3.5332 3.9323 3.2318 2.9627
H 125 5.0504 4.8063 4.3807 4.8069 4.1070 2.1251
H 97 H 98 H 99 H 100 H 101 H 102
------------------------------------------------------------------
H 97 0.0000
H 98 0.8768 0.0000
H 99 1.2400 0.8768 0.0000
H 100 8.3574 8.5409 7.6972 0.0000
H 101 8.4466 8.7085 7.8911 0.7970 0.0000
H 102 2.4752 3.2223 2.9270 6.8091 6.7030 0.0000
H 103 2.2195 3.0721 3.0230 7.6840 7.5662 0.8768
H 104 1.3516 2.1959 2.1859 7.7877 7.7590 1.2400
H 105 7.4286 7.6344 6.7996 0.9422 1.1755 5.8721
H 106 7.3254 7.6290 6.8330 1.4940 1.1731 5.5312
H 107 6.4504 6.7536 5.9615 2.1329 2.0137 4.7095
H 108 6.8324 7.1287 6.3316 1.7943 1.6312 5.0834
H 109 5.4615 5.2499 4.3871 4.3355 4.8811 5.2507
H 110 5.9352 5.6079 4.7806 4.8855 5.5034 5.9941
H 111 6.6618 6.3937 5.5474 4.2858 4.9665 6.4737
H 112 6.5984 7.1210 6.4681 3.6008 3.0828 4.3527
H 113 10.6661 10.2810 9.4858 6.4706 7.2651 10.5933
H 114 4.1692 4.5993 3.9059 4.4659 4.3932 2.3440
H 115 4.5271 4.8105 4.0243 3.8609 3.9206 3.0658
H 116 5.3093 5.6464 4.8797 3.2280 3.1677 3.5813
H 117 5.9609 6.1441 5.3072 2.4009 2.6161 4.5796
H 118 6.6299 6.8648 6.0430 1.7644 1.8491 5.0513
H 119 11.2376 10.9699 10.1281 5.6542 6.4141 10.7934
H 120 12.1012 11.8422 10.9983 6.1841 6.9120 11.6053
H 121 11.9860 11.7889 10.9292 5.5467 6.2408 11.3155
H 122 8.6380 8.7061 7.8372 1.1598 1.9429 7.3725
H 123 5.0965 5.4722 4.7296 3.5278 3.4301 3.2884
H 124 4.4272 4.7188 3.9381 3.9659 4.0197 2.9609
H 125 5.0735 5.2528 4.4192 3.2931 3.4821 3.8168
H 103 H 104 H 105 H 106 H 107 H 108
------------------------------------------------------------------
H 103 0.0000
H 104 0.8768 0.0000
H 105 6.7478 6.8455 0.0000
H 106 6.3934 6.5982 0.8768 0.0000
H 107 5.5794 5.7464 1.2399 0.8768 0.0000
H 108 5.9514 6.1280 0.9570 0.5015 0.3834 0.0000
H 109 5.9858 5.5900 3.7274 4.2879 3.7126 3.9025
H 110 6.6870 6.2200 4.3889 5.0268 4.5166 4.6753
H 111 7.2208 6.8293 3.9227 4.6542 4.2786 4.3695
H 112 5.1174 5.5680 2.9442 2.1247 1.9305 2.0278
H 113 11.3464 10.9394 6.7018 7.5780 7.5984 7.5176
H 114 3.2200 3.3672 3.5282 3.2310 2.3832 2.7632
H 115 3.9361 3.9404 2.9215 2.8191 1.9431 2.3196
H 116 4.4560 4.5945 2.2932 2.0206 1.1540 1.5371
H 117 5.4534 5.4579 1.4926 1.7211 1.0554 1.2748
H 118 5.9273 6.0243 0.8228 0.9361 0.5651 0.5560
H 119 11.6053 11.3155 6.1000 6.9605 7.1701 7.0093
H 120 12.4260 12.1558 6.7166 7.5578 7.8366 7.6489
H 121 12.1557 11.9440 6.1572 6.9704 7.3245 7.1062
H 122 8.2472 8.2365 1.7188 2.5164 2.9343 2.6757
H 123 4.1604 4.3306 2.5985 2.2678 1.4230 1.8011
H 124 3.8307 3.8338 3.0261 2.9127 2.0361 2.4142
H 125 4.6793 4.6186 2.3818 2.4939 1.6786 2.0032
H 109 H 110 H 111 H 112 H 113 H 114
------------------------------------------------------------------
H 109 0.0000
H 110 0.8767 0.0000
H 111 1.2400 0.8768 0.0000
H 112 5.3898 6.2447 6.1245 0.0000
H 113 5.3625 4.7415 4.1256 9.5245 0.0000
H 114 3.7086 4.5714 4.7906 2.5748 8.7704 0.0000
H 115 2.9079 3.7819 3.9407 2.8036 7.8952 0.8768
H 116 3.4010 4.2708 4.2626 2.0341 7.9985 1.2400
H 117 2.6573 3.4655 3.2739 2.8526 6.8281 2.2810
H 118 3.3642 4.1252 3.8141 2.4860 7.0388 2.7073
H 119 5.7795 5.3705 4.5815 9.0343 1.6778 8.7437
H 120 6.6404 6.2457 5.4509 9.6608 2.2901 9.5149
H 121 6.5425 6.2580 5.4166 9.0908 2.9055 9.1482
H 122 3.9750 4.3431 3.6122 4.6372 5.3285 5.0539
H 123 3.5815 4.4567 4.4977 1.9679 8.2866 0.9635
H 124 2.9501 3.8217 4.0013 2.8355 7.9724 0.7984
H 125 2.3524 3.2245 3.2664 3.0673 7.1441 1.6499
H 115 H 116 H 117 H 118 H 119 H 120
------------------------------------------------------------------
H 115 0.0000
H 116 0.8768 0.0000
H 117 1.5243 1.2050 0.0000
H 118 2.1095 1.4767 0.7971 0.0000
H 119 7.8758 7.7931 6.5882 6.6072 0.0000
H 120 8.6538 8.5238 7.3206 7.2795 0.8769 0.0000
H 121 8.3054 8.0950 6.9042 6.7793 1.2400 0.8768
H 122 4.3175 3.8689 2.7946 2.4288 4.4996 5.0534
H 123 0.8367 0.3238 1.5201 1.7880 8.1055 8.8406
H 124 0.1068 0.9494 1.6310 2.2129 7.9668 8.7474
H 125 0.7816 1.0502 0.8924 1.6344 7.0954 7.8721
H 121 H 122 H 123 H 124 H 125
-------------------------------------------------------
H 121 0.0000
H 122 4.4542 0.0000
H 123 8.4166 4.1902 0.0000
H 124 8.4035 4.4240 0.8768 0.0000
H 125 7.5274 3.6192 1.2400 0.8768 0.0000
ATOMIC CHARGES
O 1 -0.3336338578
O 2 -0.3771098662
O 3 -0.3771122602
O 4 -0.3582615739
O 5 -0.4552592981
O 6 -0.3772034768
O 7 -0.2813657088
O 8 -0.3892317101
O 9 -0.2665997274
O 10 -0.3909700367
O 11 -0.2487169111
O 12 -0.2966981801
N 13 -0.2815402491
C 14 0.1143954986
C 15 0.0206052507
C 16 0.0873768144
C 17 -0.0161645427
C 18 0.2401730027
C 19 0.0872047636
C 20 -0.0212049958
C 21 -0.0377855999
C 22 -0.0569867984
C 23 -0.0200382896
C 24 0.2760079178
C 25 -0.0178957462
C 26 -0.0442552347
C 27 0.0846600316
C 28 0.0813344055
C 29 -0.0238862394
C 30 0.1233176908
C 31 -0.0293127676
C 32 0.2882770968
C 33 0.1288354054
C 34 -0.0238378775
C 35 0.0159243890
C 36 0.0236247922
C 37 -0.0783862556
C 38 -0.0494344938
C 39 -0.0370436571
C 40 -0.0359781790
C 41 -0.0620457593
C 42 0.0681404419
C 43 0.3284258022
C 44 -0.0756156413
C 45 0.0369131562
C 46 0.0328292142
C 47 0.0369131434
C 48 -0.0563510029
C 49 0.0356295838
C 50 -0.0403215361
C 51 -0.0748704152
C 52 0.1425487649
C 53 -0.0437592645
C 54 -0.0428673849
C 55 0.0369115977
C 56 -0.0643561887
H 57 0.0649070691
H 58 0.0355422336
H 59 0.0622558276
H 60 0.0295350521
H 61 0.0295350521
H 62 0.0622535324
H 63 0.0293637969
H 64 0.0293637969
H 65 0.0301962893
H 66 0.0234205092
H 67 0.0234205092
H 68 0.0234205092
H 69 0.0343836440
H 70 0.0296598251
H 71 0.0296598251
H 72 0.0271705759
H 73 0.0271705759
H 74 0.0621645434
H 75 0.0618963146
H 76 0.0291043308
H 77 0.0291043308
H 78 0.0616454485
H 79 0.0312495057
H 80 0.0312495057
H 81 0.0785334544
H 82 0.0288478209
H 83 0.0288478209
H 84 0.2131989041
H 85 0.0464743072
H 86 0.0464743072
H 87 0.0362300115
H 88 0.0575469332
H 89 0.0266468177
H 90 0.0266468177
H 91 0.0280364040
H 92 0.0280364040
H 93 0.0232518622
H 94 0.0232518622
H 95 0.0232518622
H 96 0.0601227103
H 97 0.0523627529
H 98 0.0523627529
H 99 0.0523627529
H 100 0.0367046927
H 101 0.0367046927
H 102 0.0523627529
H 103 0.0523627529
H 104 0.0523627529
H 105 0.0234467335
H 106 0.0234467335
H 107 0.0234467335
H 108 0.0419897578
H 109 0.0275515148
H 110 0.0275515148
H 111 0.0275515148
H 112 0.0578478314
H 113 0.2098879413
H 114 0.0274359941
H 115 0.0274359941
H 116 0.0274359941
H 117 0.0272285996
H 118 0.0272285996
H 119 0.0523627467
H 120 0.0523627467
H 121 0.0523627467
H 122 0.2098047612
H 123 0.0230055665
H 124 0.0230055665
H 125 0.0230055665
BOND ANGLES
18 1 14 C3 O3 C3 119.999
1 14 16 O3 C3 C3 60.665
1 14 19 O3 C3 C3 119.999
1 14 57 O3 C3 HC 149.666
14 1 18 C3 O3 C3 119.999
1 18 4 O3 C3 O3 60.001
1 18 24 O3 C3 C2 120.001
17 16 2 C3 C3 O3 80.225
16 2 45 C3 O3 C3 119.992
59 16 2 HC C3 O3 80.113
16 2 45 C3 O3 C3 119.992
20 19 3 C3 C3 O3 119.998
19 3 47 C3 O3 C3 119.998
62 19 3 HC C3 O3 59.998
19 3 47 C3 O3 C3 119.998
24 18 4 C2 C3 O3 179.974
18 4 84 C3 O3 HO 120.001
43 5 33 C2 O3 C3 120.001
5 33 36 O3 C3 C3 119.998
5 33 40 O3 C3 C2 109.999
5 33 81 O3 C3 HC 54.990
33 5 43 C3 O3 C2 120.001
28 27 6 C3 C3 O3 119.998
27 6 55 C3 O3 C3 119.998
74 27 6 HC C3 O3 60.003
27 6 55 C3 O3 C3 119.998
29 28 8 C3 C3 O3 120.001
28 8 113 C3 O3 HO 119.998
75 28 8 HC C3 O3 59.999
28 8 113 C3 O3 HO 119.998
46 42 10 C3 C3 O3 110.010
42 10 122 C3 O3 HO 119.991
96 42 10 HC C3 O3 65.001
42 10 122 C3 O3 HO 119.991
32 13 30 C2 Nam C3 120.001
13 30 34 Nam C3 C3 120.001
13 30 43 Nam C3 C2 119.999
13 30 78 Nam C3 HC 179.974
35 13 30 C3 Nam C3 120.001
13 30 34 Nam C3 C3 120.001
13 30 43 Nam C3 C2 119.999
13 30 78 Nam C3 HC 179.974
30 13 32 C3 Nam C2 120.001
35 13 32 C3 Nam C2 119.998
30 13 35 C3 Nam C3 120.001
13 35 39 Nam C3 C3 119.998
13 35 85 Nam C3 HC 79.995
13 35 86 Nam C3 HC 159.998
32 13 35 C2 Nam C3 119.998
13 35 39 Nam C3 C3 119.998
13 35 85 Nam C3 HC 79.995
13 35 86 Nam C3 HC 159.998
19 14 16 C3 C3 C3 59.334
14 16 2 C3 C3 O3 160.221
14 16 17 C3 C3 C3 119.554
14 16 59 C3 C3 HC 80.108
57 14 16 HC C3 C3 149.669
14 16 2 C3 C3 O3 160.221
14 16 17 C3 C3 C3 119.554
14 16 59 C3 C3 HC 80.108
16 14 19 C3 C3 C3 59.334
14 19 3 C3 C3 O3 120.001
14 19 20 C3 C3 C3 120.001
14 19 62 C3 C3 HC 60.002
57 14 19 HC C3 C3 90.335
14 19 3 C3 C3 O3 120.001
14 19 20 C3 C3 C3 120.001
14 19 62 C3 C3 HC 60.002
16 14 57 C3 C3 HC 149.669
19 14 57 C3 C3 HC 90.335
18 15 17 C3 C3 C3 119.554
15 17 60 C3 C3 HC 160.293
15 17 61 C3 C3 HC 80.147
22 15 17 C3 C3 C3 80.219
15 17 60 C3 C3 HC 160.293
15 17 61 C3 C3 HC 80.147
58 15 17 HC C3 C3 160.338
15 17 60 C3 C3 HC 160.293
15 17 61 C3 C3 HC 80.147
17 15 18 C3 C3 C3 119.554
15 18 4 C3 C3 O3 120.666
15 18 24 C3 C3 C2 59.337
22 15 18 C3 C3 C3 160.226
15 18 4 C3 C3 O3 120.666
15 18 24 C3 C3 C2 59.337
58 15 18 HC C3 C3 80.108
15 18 4 C3 C3 O3 120.666
15 18 24 C3 C3 C2 59.337
17 15 22 C3 C3 C3 80.219
15 22 66 C3 C3 HC 90.001
15 22 67 C3 C3 HC 179.974
15 22 68 C3 C3 HC 90.002
18 15 22 C3 C3 C3 160.226
15 22 66 C3 C3 HC 90.001
15 22 67 C3 C3 HC 179.974
15 22 68 C3 C3 HC 90.002
58 15 22 HC C3 C3 80.118
15 22 66 C3 C3 HC 90.001
15 22 67 C3 C3 HC 179.974
15 22 68 C3 C3 HC 90.002
17 15 58 C3 C3 HC 160.338
18 15 58 C3 C3 HC 80.108
22 15 58 C3 C3 HC 80.118
2 16 17 O3 C3 C3 80.225
16 17 60 C3 C3 HC 80.147
16 17 61 C3 C3 HC 160.293
59 16 17 HC C3 C3 160.338
16 17 60 C3 C3 HC 80.147
16 17 61 C3 C3 HC 160.293
2 16 59 O3 C3 HC 80.113
17 16 59 C3 C3 HC 160.338
61 17 60 HC C3 HC 80.146
60 17 61 HC C3 HC 80.146
4 18 24 O3 C3 C2 179.974
18 24 32 C3 C2 C2 98.315
3 19 20 O3 C3 C3 119.998
19 20 21 C3 C3 C3 135.003
19 20 63 C3 C3 HC 74.998
19 20 64 C3 C3 HC 150.000
62 19 20 HC C3 C3 179.974
19 20 21 C3 C3 C3 135.003
19 20 63 C3 C3 HC 74.998
19 20 64 C3 C3 HC 150.000
3 19 62 O3 C3 HC 59.998
20 19 62 C3 C3 HC 179.974
63 20 21 HC C3 C3 149.999
20 21 31 C3 C3 C3 90.000
20 21 41 C3 C3 C3 134.997
20 21 65 C3 C3 HC 67.503
64 20 21 HC C3 C3 74.998
20 21 31 C3 C3 C3 90.000
20 21 41 C3 C3 C3 134.997
20 21 65 C3 C3 HC 67.503
21 20 63 C3 C3 HC 149.999
64 20 63 HC C3 HC 75.002
21 20 64 C3 C3 HC 74.998
63 20 64 HC C3 HC 75.002
41 21 31 C3 C3 C3 135.003
21 31 44 C3 C3 C2 135.000
21 31 79 C3 C3 HC 149.999
21 31 80 C3 C3 HC 74.998
65 21 31 HC C3 C3 157.503
21 31 44 C3 C3 C2 135.000
21 31 79 C3 C3 HC 149.999
21 31 80 C3 C3 HC 74.998
31 21 41 C3 C3 C3 135.003
21 41 93 C3 C3 HC 89.996
21 41 94 C3 C3 HC 179.974
21 41 95 C3 C3 HC 90.004
65 21 41 HC C3 C3 67.494
21 41 93 C3 C3 HC 89.996
21 41 94 C3 C3 HC 179.974
21 41 95 C3 C3 HC 90.004
31 21 65 C3 C3 HC 157.503
41 21 65 C3 C3 HC 67.494
67 22 66 HC C3 HC 90.005
68 22 66 HC C3 HC 179.974
66 22 67 HC C3 HC 90.005
68 22 67 HC C3 HC 89.991
66 22 68 HC C3 HC 179.974
67 22 68 HC C3 HC 89.991
26 23 25 C3 C3 C3 120.001
23 25 27 C3 C3 C3 120.001
23 25 70 C3 C3 HC 160.004
23 25 71 C3 C3 HC 79.997
37 23 25 C2 C3 C3 120.001
23 25 27 C3 C3 C3 120.001
23 25 70 C3 C3 HC 160.004
23 25 71 C3 C3 HC 79.997
69 23 25 HC C3 C3 59.998
23 25 27 C3 C3 C3 120.001
23 25 70 C3 C3 HC 160.004
23 25 71 C3 C3 HC 79.997
25 23 26 C3 C3 C3 120.001
23 26 29 C3 C3 C3 120.001
23 26 72 C3 C3 HC 80.006
23 26 73 C3 C3 HC 160.003
37 23 26 C2 C3 C3 119.999
23 26 29 C3 C3 C3 120.001
23 26 72 C3 C3 HC 80.006
23 26 73 C3 C3 HC 160.003
69 23 26 HC C3 C3 179.974
23 26 29 C3 C3 C3 120.001
23 26 72 C3 C3 HC 80.006
23 26 73 C3 C3 HC 160.003
25 23 37 C3 C3 C2 120.001
23 37 40 C3 C2 C2 129.998
23 37 88 C3 C2 HC 110.004
26 23 37 C3 C3 C2 119.999
23 37 40 C3 C2 C2 129.998
23 37 88 C3 C2 HC 110.004
69 23 37 HC C3 C2 60.002
23 37 40 C3 C2 C2 129.998
23 37 88 C3 C2 HC 110.004
25 23 69 C3 C3 HC 59.998
26 23 69 C3 C3 HC 179.974
37 23 69 C2 C3 HC 60.002
70 25 27 HC C3 C3 79.995
25 27 6 C3 C3 O3 120.001
25 27 28 C3 C3 C3 120.001
25 27 74 C3 C3 HC 179.974
71 25 27 HC C3 C3 160.002
25 27 6 C3 C3 O3 120.001
25 27 28 C3 C3 C3 120.001
25 27 74 C3 C3 HC 179.974
27 25 70 C3 C3 HC 79.995
71 25 70 HC C3 HC 80.007
27 25 71 C3 C3 HC 160.002
70 25 71 HC C3 HC 80.007
72 26 29 HC C3 C3 159.993
26 29 76 C3 C3 HC 79.998
26 29 77 C3 C3 HC 159.996
73 26 29 HC C3 C3 79.996
26 29 76 C3 C3 HC 79.998
26 29 77 C3 C3 HC 159.996
29 26 72 C3 C3 HC 159.993
73 26 72 HC C3 HC 79.997
29 26 73 C3 C3 HC 79.996
72 26 73 HC C3 HC 79.997
6 27 28 O3 C3 C3 119.998
27 28 8 C3 C3 O3 120.001
27 28 29 C3 C3 C3 119.998
27 28 75 C3 C3 HC 60.002
74 27 28 HC C3 C3 59.995
27 28 8 C3 C3 O3 120.001
27 28 29 C3 C3 C3 119.998
27 28 75 C3 C3 HC 60.002
6 27 74 O3 C3 HC 60.003
28 27 74 C3 C3 HC 59.995
8 28 29 O3 C3 C3 120.001
28 29 76 C3 C3 HC 160.004
28 29 77 C3 C3 HC 80.006
75 28 29 HC C3 C3 179.974
28 29 76 C3 C3 HC 160.004
28 29 77 C3 C3 HC 80.006
8 28 75 O3 C3 HC 59.999
29 28 75 C3 C3 HC 179.974
77 29 76 HC C3 HC 79.998
76 29 77 HC C3 HC 79.998
43 30 34 C2 C3 C3 120.001
30 34 38 C3 C3 C3 120.001
30 34 82 C3 C3 HC 160.004
30 34 83 C3 C3 HC 79.997
78 30 34 HC C3 C3 59.999
30 34 38 C3 C3 C3 120.001
30 34 82 C3 C3 HC 160.004
30 34 83 C3 C3 HC 79.997
34 30 43 C3 C3 C2 120.001
78 30 43 HC C3 C2 60.001
34 30 78 C3 C3 HC 59.999
43 30 78 C2 C3 HC 60.001
79 31 44 HC C3 C2 75.001
31 44 51 C3 C2 C2 135.000
31 44 53 C3 C2 C3 112.502
80 31 44 HC C3 C2 150.002
31 44 51 C3 C2 C2 135.000
31 44 53 C3 C2 C3 112.502
44 31 79 C2 C3 HC 75.001
80 31 79 HC C3 HC 75.002
44 31 80 C2 C3 HC 150.002
79 31 80 HC C3 HC 75.002
40 33 36 C2 C3 C3 130.003
33 36 42 C3 C3 C3 119.998
33 36 48 C3 C3 C3 179.974
33 36 87 C3 C3 HC 89.999
81 33 36 HC C3 C3 174.988
33 36 42 C3 C3 C3 119.998
33 36 48 C3 C3 C3 179.974
33 36 87 C3 C3 HC 89.999
36 33 40 C3 C3 C2 130.003
33 40 50 C3 C2 C3 120.000
81 33 40 HC C3 C2 55.009
33 40 50 C3 C2 C3 120.000
36 33 81 C3 C3 HC 174.988
40 33 81 C2 C3 HC 55.009
82 34 38 HC C3 C3 79.995
34 38 39 C3 C3 C3 120.001
34 38 89 C3 C3 HC 160.009
34 38 90 C3 C3 HC 80.000
83 34 38 HC C3 C3 160.002
34 38 39 C3 C3 C3 120.001
34 38 89 C3 C3 HC 160.009
34 38 90 C3 C3 HC 80.000
38 34 82 C3 C3 HC 79.995
83 34 82 HC C3 HC 80.007
38 34 83 C3 C3 HC 160.002
82 34 83 HC C3 HC 80.007
85 35 39 HC C3 C3 160.007
35 39 91 C3 C3 HC 79.995
35 39 92 C3 C3 HC 160.004
86 35 39 HC C3 C3 80.004
35 39 91 C3 C3 HC 79.995
35 39 92 C3 C3 HC 160.004
39 35 85 C3 C3 HC 160.007
86 35 85 HC C3 HC 80.003
39 35 86 C3 C3 HC 80.004
85 35 86 HC C3 HC 80.003
48 36 42 C3 C3 C3 59.999
36 42 10 C3 C3 O3 129.994
36 42 46 C3 C3 C3 119.996
36 42 96 C3 C3 HC 64.993
87 36 42 HC C3 C3 150.003
36 42 10 C3 C3 O3 129.994
36 42 46 C3 C3 C3 119.996
36 42 96 C3 C3 HC 64.993
42 36 48 C3 C3 C3 59.999
36 48 105 C3 C3 HC 89.999
36 48 106 C3 C3 HC 179.974
36 48 107 C3 C3 HC 90.001
87 36 48 HC C3 C3 90.004
36 48 105 C3 C3 HC 89.999
36 48 106 C3 C3 HC 179.974
36 48 107 C3 C3 HC 90.001
42 36 87 C3 C3 HC 150.003
48 36 87 C3 C3 HC 90.004
88 37 40 HC C2 C2 119.998
37 40 50 C2 C2 C3 120.004
40 37 88 C2 C2 HC 119.998
89 38 39 HC C3 C3 79.990
38 39 91 C3 C3 HC 160.007
38 39 92 C3 C3 HC 79.998
90 38 39 HC C3 C3 159.999
38 39 91 C3 C3 HC 160.007
38 39 92 C3 C3 HC 79.998
39 38 89 C3 C3 HC 79.990
90 38 89 HC C3 HC 80.009
39 38 90 C3 C3 HC 159.999
89 38 90 HC C3 HC 80.009
92 39 91 HC C3 HC 80.009
91 39 92 HC C3 HC 80.009
94 41 93 HC C3 HC 90.000
95 41 93 HC C3 HC 179.974
93 41 94 HC C3 HC 90.000
95 41 94 HC C3 HC 90.000
93 41 95 HC C3 HC 179.974
94 41 95 HC C3 HC 90.000
10 42 46 O3 C3 C3 110.010
42 46 52 C3 C3 C2 120.008
42 46 100 C3 C3 HC 80.001
42 46 101 C3 C3 HC 159.991
96 42 46 HC C3 C3 175.011
42 46 52 C3 C3 C2 120.008
42 46 100 C3 C3 HC 80.001
42 46 101 C3 C3 HC 159.991
10 42 96 O3 C3 HC 65.001
46 42 96 C3 C3 HC 175.011
53 44 51 C3 C2 C2 112.498
44 51 112 C2 C2 HC 120.002
51 44 53 C2 C2 C3 112.498
44 53 114 C2 C3 HC 90.001
44 53 115 C2 C3 HC 179.974
44 53 116 C2 C3 HC 90.008
98 45 97 HC C3 HC 90.000
99 45 97 HC C3 HC 179.974
97 45 98 HC C3 HC 90.000
99 45 98 HC C3 HC 90.000
97 45 99 HC C3 HC 179.974
98 45 99 HC C3 HC 90.000
100 46 52 HC C3 C2 159.991
101 46 52 HC C3 C2 80.001
52 46 100 C2 C3 HC 159.991
101 46 100 HC C3 HC 79.990
52 46 101 C2 C3 HC 80.001
100 46 101 HC C3 HC 79.990
103 47 102 HC C3 HC 90.000
104 47 102 HC C3 HC 179.974
102 47 103 HC C3 HC 90.000
104 47 103 HC C3 HC 89.995
102 47 104 HC C3 HC 179.974
103 47 104 HC C3 HC 89.995
106 48 105 HC C3 HC 90.000
107 48 105 HC C3 HC 179.974
105 48 106 HC C3 HC 90.000
107 48 106 HC C3 HC 90.000
105 48 107 HC C3 HC 179.974
106 48 107 HC C3 HC 90.000
52 49 51 C2 C3 C2 135.004
49 51 112 C3 C2 HC 119.994
54 49 51 C3 C3 C2 112.496
49 51 112 C3 C2 HC 119.994
108 49 51 HC C3 C2 168.742
49 51 112 C3 C2 HC 119.994
51 49 52 C2 C3 C2 135.004
54 49 52 C3 C3 C2 112.500
108 49 52 HC C3 C2 56.254
51 49 54 C2 C3 C3 112.496
49 54 56 C3 C3 C3 119.999
49 54 117 C3 C3 HC 160.005
49 54 118 C3 C3 HC 79.991
52 49 54 C2 C3 C3 112.500
49 54 56 C3 C3 C3 119.999
49 54 117 C3 C3 HC 160.005
49 54 118 C3 C3 HC 79.991
108 49 54 HC C3 C3 56.247
49 54 56 C3 C3 C3 119.999
49 54 117 C3 C3 HC 160.005
49 54 118 C3 C3 HC 79.991
51 49 108 C2 C3 HC 168.742
52 49 108 C2 C3 HC 56.254
54 49 108 C3 C3 HC 56.247
110 50 109 HC C3 HC 89.987
111 50 109 HC C3 HC 179.974
109 50 110 HC C3 HC 89.987
111 50 110 HC C3 HC 90.007
109 50 111 HC C3 HC 179.974
110 50 111 HC C3 HC 90.007
115 53 114 HC C3 HC 90.000
116 53 114 HC C3 HC 179.974
114 53 115 HC C3 HC 90.000
116 53 115 HC C3 HC 89.991
114 53 116 HC C3 HC 179.974
115 53 116 HC C3 HC 89.991
117 54 56 HC C3 C3 79.997
54 56 123 C3 C3 HC 89.999
54 56 124 C3 C3 HC 179.974
54 56 125 C3 C3 HC 90.001
118 54 56 HC C3 C3 160.010
54 56 123 C3 C3 HC 89.999
54 56 124 C3 C3 HC 179.974
54 56 125 C3 C3 HC 90.001
56 54 117 C3 C3 HC 79.997
118 54 117 HC C3 HC 80.013
56 54 118 C3 C3 HC 160.010
117 54 118 HC C3 HC 80.013
120 55 119 HC C3 HC 90.005
121 55 119 HC C3 HC 179.974
119 55 120 HC C3 HC 90.005
121 55 120 HC C3 HC 90.000
119 55 121 HC C3 HC 179.974
120 55 121 HC C3 HC 90.000
124 56 123 HC C3 HC 90.000
125 56 123 HC C3 HC 179.974
123 56 124 HC C3 HC 90.000
125 56 124 HC C3 HC 90.000
123 56 125 HC C3 HC 179.974
124 56 125 HC C3 HC 90.000
TORSION ANGLES
18 1 14 16 179.974
18 1 14 19 179.974
18 1 14 57 0.026
14 1 18 4 0.026
14 1 18 15 179.974
14 1 18 24 179.974
14 16 2 45 179.974
17 16 2 45 0.026
59 16 2 45 179.974
16 2 45 97 179.974
16 2 45 98 179.974
16 2 45 99 0.026
14 19 3 47 179.974
20 19 3 47 0.026
62 19 3 47 179.974
19 3 47 102 0.026
19 3 47 103 179.974
19 3 47 104 179.974
1 18 4 84 179.974
15 18 4 84 179.974
24 18 4 84 0.026
43 5 33 36 179.974
43 5 33 40 0.026
43 5 33 81 0.026
33 5 43 11 0.026
33 5 43 30 0.026
25 27 6 55 179.974
28 27 6 55 0.026
74 27 6 55 0.026
27 6 55 119 0.026
27 6 55 120 179.974
27 6 55 121 179.974
27 28 8 113 179.974
29 28 8 113 0.026
75 28 8 113 179.974
36 42 10 122 179.974
46 42 10 122 0.026
96 42 10 122 179.974
32 13 30 34 179.974
32 13 30 43 0.026
32 13 30 78 179.974
35 13 30 34 0.026
35 13 30 43 179.974
35 13 30 78 0.026
30 13 32 9 179.974
30 13 32 24 0.026
35 13 32 9 0.026
35 13 32 24 179.974
30 13 35 39 0.026
30 13 35 85 179.974
30 13 35 86 179.974
32 13 35 39 179.974
32 13 35 85 0.026
32 13 35 86 0.026
1 14 16 2 179.974
1 14 16 17 0.026
1 14 16 59 179.974
19 14 16 2 0.026
19 14 16 17 179.974
19 14 16 59 0.026
57 14 16 2 0.026
57 14 16 17 179.974
57 14 16 59 0.026
1 14 19 3 0.026
1 14 19 20 179.974
1 14 19 62 0.026
16 14 19 3 0.026
16 14 19 20 179.974
16 14 19 62 0.026
57 14 19 3 179.974
57 14 19 20 0.026
57 14 19 62 179.974
18 15 17 16 0.026
18 15 17 60 179.974
18 15 17 61 179.974
22 15 17 16 179.974
22 15 17 60 0.026
22 15 17 61 0.026
58 15 17 16 179.974
58 15 17 60 0.026
58 15 17 61 0.026
17 15 18 1 0.026
17 15 18 4 0.026
17 15 18 24 179.974
22 15 18 1 179.974
22 15 18 4 179.974
22 15 18 24 0.026
58 15 18 1 179.974
58 15 18 4 179.974
58 15 18 24 0.026
17 15 22 66 0.026
17 15 22 67 179.974
17 15 22 68 179.974
18 15 22 66 179.974
18 15 22 67 0.026
18 15 22 68 0.026
58 15 22 66 179.974
58 15 22 67 0.026
58 15 22 68 0.026
2 16 17 15 179.974
2 16 17 60 0.026
2 16 17 61 0.026
14 16 17 15 0.026
14 16 17 60 179.974
14 16 17 61 179.974
59 16 17 15 179.974
59 16 17 60 0.026
59 16 17 61 0.026
1 18 24 7 0.026
1 18 24 32 179.974
4 18 24 7 179.974
4 18 24 32 0.026
15 18 24 7 0.026
15 18 24 32 179.974
3 19 20 21 0.026
3 19 20 63 179.974
3 19 20 64 179.974
14 19 20 21 179.974
14 19 20 63 0.026
14 19 20 64 0.026
62 19 20 21 0.026
62 19 20 63 179.974
62 19 20 64 179.974
19 20 21 31 179.974
19 20 21 41 0.026
19 20 21 65 0.026
63 20 21 31 0.026
63 20 21 41 179.974
63 20 21 65 179.974
64 20 21 31 0.026
64 20 21 41 179.974
64 20 21 65 179.974
20 21 31 44 0.026
20 21 31 79 179.974
20 21 31 80 179.974
41 21 31 44 179.974
41 21 31 79 0.026
41 21 31 80 0.026
65 21 31 44 0.026
65 21 31 79 179.974
65 21 31 80 179.974
20 21 41 93 179.974
20 21 41 94 179.974
20 21 41 95 0.026
31 21 41 93 0.026
31 21 41 94 0.026
31 21 41 95 179.974
65 21 41 93 179.974
65 21 41 94 179.974
65 21 41 95 0.026
26 23 25 27 0.026
26 23 25 70 179.974
26 23 25 71 179.974
37 23 25 27 179.974
37 23 25 70 0.026
37 23 25 71 0.026
69 23 25 27 179.974
69 23 25 70 0.026
69 23 25 71 0.026
25 23 26 29 0.026
25 23 26 72 179.974
25 23 26 73 179.974
37 23 26 29 179.974
37 23 26 72 0.026
37 23 26 73 0.026
69 23 26 29 0.026
69 23 26 72 179.974
69 23 26 73 179.974
25 23 37 40 179.974
25 23 37 88 0.026
26 23 37 40 0.026
26 23 37 88 179.974
69 23 37 40 179.974
69 23 37 88 0.026
7 24 32 9 0.026
7 24 32 13 179.974
18 24 32 9 179.974
18 24 32 13 0.026
23 25 27 6 179.974
23 25 27 28 0.026
23 25 27 74 0.026
70 25 27 6 0.026
70 25 27 28 179.974
70 25 27 74 179.974
71 25 27 6 0.026
71 25 27 28 179.974
71 25 27 74 179.974
23 26 29 28 0.026
23 26 29 76 179.974
23 26 29 77 179.974
72 26 29 28 179.974
72 26 29 76 0.026
72 26 29 77 0.026
73 26 29 28 179.974
73 26 29 76 0.026
73 26 29 77 0.026
6 27 28 8 0.026
6 27 28 29 179.974
6 27 28 75 0.026
25 27 28 8 179.974
25 27 28 29 0.026
25 27 28 75 179.974
74 27 28 8 0.026
74 27 28 29 179.974
74 27 28 75 0.026
8 28 29 26 179.974
8 28 29 76 0.026
8 28 29 77 0.026
27 28 29 26 0.026
27 28 29 76 179.974
27 28 29 77 179.974
75 28 29 26 180.000
75 28 29 76 180.000
75 28 29 77 180.000
13 30 34 38 0.026
13 30 34 82 179.974
13 30 34 83 179.974
43 30 34 38 179.974
43 30 34 82 0.026
43 30 34 83 0.026
78 30 34 38 179.974
78 30 34 82 0.026
78 30 34 83 0.026
13 30 43 5 179.974
13 30 43 11 0.026
34 30 43 5 0.026
34 30 43 11 179.974
78 30 43 5 0.026
78 30 43 11 179.974
21 31 44 51 179.974
21 31 44 53 0.026
79 31 44 51 0.026
79 31 44 53 179.974
80 31 44 51 0.026
80 31 44 53 179.974
5 33 36 42 179.974
5 33 36 48 179.974
5 33 36 87 0.026
40 33 36 42 0.026
40 33 36 48 0.026
40 33 36 87 179.974
81 33 36 42 179.974
81 33 36 48 179.974
81 33 36 87 0.026
5 33 40 37 179.974
5 33 40 50 0.026
36 33 40 37 0.026
36 33 40 50 179.974
81 33 40 37 179.974
81 33 40 50 0.026
30 34 38 39 0.026
30 34 38 89 179.974
30 34 38 90 179.974
82 34 38 39 179.974
82 34 38 89 0.026
82 34 38 90 0.026
83 34 38 39 179.974
83 34 38 89 0.026
83 34 38 90 0.026
13 35 39 38 0.026
13 35 39 91 179.974
13 35 39 92 179.974
85 35 39 38 179.974
85 35 39 91 0.026
85 35 39 92 0.026
86 35 39 38 179.974
86 35 39 91 0.026
86 35 39 92 0.026
33 36 42 10 0.026
33 36 42 46 179.974
33 36 42 96 0.026
48 36 42 10 179.974
48 36 42 46 0.026
48 36 42 96 179.974
87 36 42 10 179.974
87 36 42 46 0.026
87 36 42 96 179.974
33 36 48 105 0.026
33 36 48 106 0.026
33 36 48 107 179.974
42 36 48 105 0.026
42 36 48 106 0.026
42 36 48 107 179.974
87 36 48 105 179.974
87 36 48 106 179.974
87 36 48 107 0.026
23 37 40 33 179.974
23 37 40 50 0.026
88 37 40 33 0.026
88 37 40 50 179.974
34 38 39 35 0.026
34 38 39 91 179.974
34 38 39 92 179.974
89 38 39 35 179.974
89 38 39 91 0.026
89 38 39 92 0.026
90 38 39 35 179.974
90 38 39 91 0.026
90 38 39 92 0.026
33 40 50 109 0.026
33 40 50 110 0.026
33 40 50 111 179.974
37 40 50 109 179.974
37 40 50 110 179.974
37 40 50 111 0.026
10 42 46 52 179.974
10 42 46 100 0.026
10 42 46 101 0.026
36 42 46 52 0.026
36 42 46 100 179.974
36 42 46 101 179.974
96 42 46 52 179.974
96 42 46 100 0.026
96 42 46 101 0.026
31 44 51 49 179.974
31 44 51 112 0.026
53 44 51 49 0.026
53 44 51 112 179.974
31 44 53 114 0.026
31 44 53 115 179.974
31 44 53 116 179.974
51 44 53 114 179.974
51 44 53 115 0.026
51 44 53 116 0.026
42 46 52 12 179.974
42 46 52 49 0.026
100 46 52 12 0.026
100 46 52 49 179.974
101 46 52 12 0.026
101 46 52 49 179.974
52 49 51 44 179.974
52 49 51 112 0.026
54 49 51 44 0.026
54 49 51 112 179.974
108 49 51 44 0.026
108 49 51 112 179.974
51 49 52 12 0.026
51 49 52 46 179.974
54 49 52 12 179.974
54 49 52 46 0.026
108 49 52 12 179.974
108 49 52 46 0.026
51 49 54 56 0.026
51 49 54 117 179.974
51 49 54 118 179.974
52 49 54 56 179.974
52 49 54 117 0.026
52 49 54 118 0.026
108 49 54 56 179.974
108 49 54 117 0.026
108 49 54 118 0.026
49 54 56 123 0.026
49 54 56 124 0.026
49 54 56 125 179.974
117 54 56 123 179.974
117 54 56 124 179.974
117 54 56 125 0.026
118 54 56 123 179.974
118 54 56 124 179.974
118 54 56 125 0.026
CHIRAL ATOMS
C 14 is chiral: clockwise
C 15 is chiral: counterclockwise
C 16 is chiral: counterclockwise
C 18 is chiral: counterclockwise
C 19 is chiral: counterclockwise
C 21 is chiral: counterclockwise
C 23 is chiral: clockwise
C 27 is chiral: counterclockwise
C 28 is chiral: clockwise
C 30 is chiral: clockwise
C 33 is chiral: clockwise
C 36 is chiral: clockwise
C 42 is chiral: counterclockwise
C 49 is chiral: counterclockwise
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