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ID: Supplier:Focus Synthesis LLC. SMILES:C(C(=O)Oc1ccccc1)(Sc1c(Br)cccc1)(F)F FORMULA: C14H9BrF2O2S
MASS: 359.1859
EXACT MASS: 357.9474690
INTERATOMIC DISTANCES
C 1 C 2 S 3 C 4 O 5 O 6
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C 1 0.0000
C 2 0.8310 0.0000
S 3 0.8321 1.3077 0.0000
C 4 1.4235 2.0858 0.8167 0.0000
O 5 1.4260 0.8250 2.0923 2.8221 0.0000
O 6 1.4437 0.8231 1.4627 2.2688 1.4240 0.0000
C 7 2.1641 2.7075 1.4058 0.8099 3.4979 2.6819
F 8 0.8270 1.1716 1.6474 2.1013 1.2329 1.9812
F 9 0.8191 1.5935 1.3225 1.4665 1.9629 2.2627
C 10 2.1924 1.4362 2.7380 3.5219 0.8368 1.6440
Br 11 2.2699 2.5725 1.4386 1.2993 3.3973 2.3016
C 12 1.6209 2.4297 1.4042 0.8114 3.0239 2.8285
C 13 2.8328 3.4620 2.1558 1.4093 4.2238 3.4952
C 14 2.4865 1.6555 2.8093 3.6258 1.4378 1.4231
C 15 2.8735 2.2007 3.5067 4.2618 1.4475 2.4837
C 16 2.4459 3.2525 2.1571 1.4114 3.8438 3.6120
C 17 2.9488 3.6923 2.4500 1.6333 4.3748 3.8942
C 18 3.6275 2.8899 4.1905 4.9753 2.2152 2.9970
C 19 3.3161 2.4852 3.6148 4.4311 2.1934 2.1853
C 20 3.8093 3.0003 4.2332 5.0459 2.5012 2.8746
C 7 F 8 F 9 C 10 Br 11 C 12
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C 7 0.0000
F 8 2.8936 0.0000
F 9 2.2756 0.8226 0.0000
C 10 4.1250 2.0673 2.7934 0.0000
Br 11 0.8191 3.0842 2.6438 3.8910 0.0000
C 12 1.4125 2.0167 1.2114 3.8118 2.0758 0.0000
C 13 0.8208 3.4762 2.7537 4.8937 1.5128 1.6358
C 14 4.0997 2.6117 3.2182 0.8237 3.7093 4.0704
C 15 4.9082 2.5505 3.3495 0.8397 4.7158 4.4614
C 16 1.6337 2.7917 1.9699 4.6361 2.4355 0.8250
C 17 1.4202 3.4380 2.6373 5.1204 2.2198 1.4259
C 18 5.5712 3.3724 4.1586 1.4538 5.2923 5.2377
C 19 4.8633 3.4056 4.0409 1.4261 4.4091 4.8971
C 20 5.5482 3.7295 4.4535 1.6644 5.1546 5.4266
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 4.9080 0.0000
C 15 5.6557 1.4453 0.0000
C 16 1.4125 4.8870 5.2762 0.0000
C 17 0.8161 5.2588 5.8221 0.8197 0.0000
C 18 6.3458 1.6794 0.8388 6.0587 6.5683 0.0000
C 19 5.6792 0.8297 1.6566 5.7117 6.0639 1.4435
C 20 6.3531 1.4515 1.4408 6.2508 6.6741 0.8318
C 19 C 20
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C 19 0.0000
C 20 0.8367 0.0000
ATOMIC CHARGES
C 1 0.3935686757
C 2 0.3940920909
S 3 -0.0391313009
C 4 0.0367734214
O 5 -0.4197526795
O 6 -0.2425447125
C 7 0.0403889899
F 8 -0.1801527521
F 9 -0.1801527521
C 10 0.1486510880
Br 11 -0.0484882611
C 12 0.0068170268
C 13 0.0071886676
C 14 0.0376008452
C 15 0.0376008452
C 16 0.0005352659
C 17 0.0005373081
C 18 0.0031330835
C 19 0.0031330835
C 20 0.0002020664
BOND ANGLES
13 17 16 Car Car Car 119.424
17 16 12 Car Car Car 120.216
20 19 14 Car Car Car 121.155
19 14 10 Car Car Car 119.198
16 17 13 Car Car Car 119.424
17 13 7 Car Car Car 120.361
14 19 20 Car Car Car 121.155
19 20 18 Car Car Car 119.797
TORSION ANGLES
5 2 1 3 179.974
5 2 1 8 0.026
5 2 1 9 0.026
6 2 1 3 0.026
6 2 1 8 179.974
6 2 1 9 179.974
4 3 1 2 179.974
4 3 1 8 0.026
4 3 1 9 0.026
7 4 3 1 179.974
12 4 3 1 0.026
10 5 2 1 179.974
10 5 2 6 0.026
11 7 4 3 0.026
11 7 4 12 179.974
13 7 4 3 179.974
13 7 4 12 0.026
14 10 5 2 0.026
15 10 5 2 179.974
16 12 4 3 179.974
16 12 4 7 0.026
17 13 7 4 0.026
17 13 7 11 179.974
19 14 10 5 179.974
19 14 10 15 0.026
18 15 10 5 179.974
18 15 10 14 0.026
17 16 12 4 0.026
13 17 16 12 0.026
20 18 15 10 0.026
20 19 14 10 0.026
19 20 18 15 0.026
16 17 13 7 0.026
14 19 20 18 0.026
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