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ID: Supplier:Focus Synthesis LLC. SMILES:C(C(=O)Oc1ccccc1)(Sc1cc(Br)ccc1)(F)F FORMULA: C14H9BrF2O2S
MASS: 359.1859
EXACT MASS: 357.9474690
INTERATOMIC DISTANCES
C 1 C 2 S 3 O 4 C 5 O 6
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C 1 0.0000
C 2 0.8288 0.0000
S 3 0.8171 1.2984 0.0000
O 4 1.4362 0.8309 2.0901 0.0000
C 5 1.4100 2.0768 0.8167 2.8205 0.0000
O 6 1.4408 0.8270 1.4562 1.4300 2.2617 0.0000
C 7 2.1551 2.7019 1.4100 3.5000 0.8171 2.6737
F 8 0.8379 1.1773 1.6426 1.2460 2.0927 1.9905
F 9 0.8191 1.5908 1.3076 1.9740 1.4460 2.2598
C 10 2.8271 3.4596 2.1625 4.2294 1.4171 3.4912
C 11 2.1882 1.4300 2.7222 0.8270 3.5067 1.6381
Br 12 3.5525 4.1135 2.8235 4.9135 2.1582 4.0230
C 13 2.4250 3.2315 2.1426 3.8317 1.3964 3.5920
C 14 1.6167 2.4253 1.4037 3.0286 0.8062 2.8246
C 15 2.9256 3.6711 2.4375 4.3617 1.6208 3.8741
C 16 2.4865 1.6576 2.8007 1.4378 3.6172 1.4220
C 17 2.8705 2.1951 3.4918 1.4343 4.2472 2.4808
C 18 3.6164 2.8779 4.1694 2.1945 4.9542 2.9884
C 19 3.3201 2.4912 3.6111 2.1945 4.4273 2.1890
C 20 3.8049 2.9962 4.2199 2.4902 5.0327 2.8705
C 7 F 8 F 9 C 10 C 11 Br 12
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C 7 0.0000
F 8 2.8921 0.0000
F 9 2.2624 0.8270 0.0000
C 10 0.8250 3.4751 2.7419 0.0000
C 11 4.1119 2.0713 2.7928 4.8845 0.0000
Br 12 1.4135 4.2463 3.5386 0.8151 5.5156 0.0000
C 13 1.6274 2.7702 1.9436 1.4126 4.6110 2.1647
C 14 1.4125 2.0125 1.2000 1.6358 3.8033 2.4507
C 15 1.4135 3.4156 2.6073 0.8151 5.0936 1.4250
C 16 4.0908 2.6221 3.2205 4.9033 0.8248 5.4446
C 17 4.8970 2.5507 3.3500 5.6481 0.8427 6.3080
C 18 5.5532 3.3645 4.1502 6.3313 1.4480 6.9513
C 19 4.8586 3.4189 4.0472 5.6788 1.4320 6.1805
C 20 5.5359 3.7319 4.4519 6.3449 1.6634 6.8932
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 0.8083 0.0000
C 15 0.8125 1.4073 0.0000
C 16 4.8669 4.0670 5.2379 0.0000
C 17 5.2515 4.4533 5.7959 1.4483 0.0000
C 18 6.0259 5.2216 6.5348 1.6765 0.8297 0.0000
C 19 5.6958 4.8979 6.0475 0.8337 1.6628 1.4472
C 20 6.2258 5.4183 6.6485 1.4486 1.4408 0.8379
C 19 C 20
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C 19 0.0000
C 20 0.8338 0.0000
ATOMIC CHARGES
C 1 0.3935549670
C 2 0.3940918845
S 3 -0.0396113415
O 4 -0.4197526801
C 5 0.0310667732
O 6 -0.2425447134
C 7 0.0130169401
F 8 -0.1801529599
F 9 -0.1801529599
C 10 0.0350545281
C 11 0.1486510880
Br 12 -0.0489826232
C 13 0.0010091790
C 14 0.0063542771
C 15 0.0067277170
C 16 0.0376008452
C 17 0.0376008452
C 18 0.0031330835
C 19 0.0031330835
C 20 0.0002020664
BOND ANGLES
10 15 13 Car Car Car 120.437
15 13 14 Car Car Car 120.510
20 19 16 Car Car Car 120.618
19 16 11 Car Car Car 119.410
13 15 10 Car Car Car 120.437
15 10 7 Car Car Car 119.053
16 19 20 Car Car Car 120.618
19 20 18 Car Car Car 119.926
TORSION ANGLES
4 2 1 3 179.974
4 2 1 8 0.026
4 2 1 9 0.026
6 2 1 3 0.026
6 2 1 8 179.974
6 2 1 9 179.974
5 3 1 2 179.974
5 3 1 8 0.026
5 3 1 9 0.026
11 4 2 1 179.974
11 4 2 6 0.026
7 5 3 1 179.974
14 5 3 1 0.026
10 7 5 3 179.974
10 7 5 14 0.026
12 10 7 5 179.974
15 10 7 5 0.026
16 11 4 2 0.026
17 11 4 2 179.974
15 13 14 5 0.026
13 14 5 3 179.974
13 14 5 7 0.026
10 15 13 14 0.026
19 16 11 4 179.974
19 16 11 17 0.026
18 17 11 4 179.974
18 17 11 16 0.026
20 18 17 11 0.026
20 19 16 11 0.026
19 20 18 17 0.026
13 15 10 7 0.026
13 15 10 12 179.974
16 19 20 18 0.026
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