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ID: Supplier:Focus Synthesis LLC. SMILES:c1(c(c(OC(C)C)ccc1Br)F)CCC(=O)OCC FORMULA: C14H18BrFO3
MASS: 333.1933
EXACT MASS: 332.0423347
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 O 6
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C 1 0.0000
C 2 0.8231 0.0000
C 3 1.4325 0.8331 0.0000
C 4 0.8287 1.4268 2.1889 0.0000
C 5 0.8157 1.4231 1.6512 1.4239 0.0000
O 6 2.1798 1.4311 0.8172 2.8579 2.4684 0.0000
C 7 2.0288 2.2762 3.1089 1.3053 2.7236 3.5747
C 8 1.6493 1.4332 0.8250 2.4779 1.4312 1.4231
O 9 2.2804 2.7609 3.5770 1.4523 2.7970 4.1540
C 10 1.4273 1.6547 1.4352 2.1844 0.8280 2.1821
C 11 1.3076 1.4481 2.2804 0.8193 2.0838 2.7622
F 12 1.4275 0.8215 1.4314 1.6476 2.1739 1.6530
Br 13 1.4268 2.1816 2.4797 1.6489 0.8285 3.2969
O 14 2.7365 2.8060 3.6127 2.0930 3.4840 3.9370
C 15 2.8522 2.1839 1.4197 3.5941 2.9664 0.8243
C 16 3.4518 3.6008 4.4170 2.7291 4.1511 4.7571
C 17 2.9627 2.4724 1.6394 3.7727 2.8451 1.4273
C 18 3.5893 2.8577 2.1708 4.2844 3.7692 1.4265
C 19 4.1587 4.2016 4.9877 3.4852 4.8947 5.2269
C 7 C 8 O 9 C 10 C 11 F 12
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C 7 0.0000
C 8 3.6051 0.0000
O 9 0.8248 3.9291 0.0000
C 10 3.4495 0.8303 3.6015 0.0000
C 11 0.8289 2.8028 1.4325 2.7296 0.0000
F 12 1.9707 2.1827 2.6471 2.4762 1.2148 0.0000
Br 13 2.8965 2.1857 2.7256 1.4278 2.4494 2.8544
O 14 0.8262 4.2126 1.4279 4.1624 1.4351 2.2845
C 15 4.3876 1.6401 4.9394 2.4705 3.5687 2.4773
C 16 1.4292 4.9878 1.6512 4.8763 2.1862 3.1044
C 17 4.7482 1.4139 5.1957 2.1710 3.9195 2.9728
C 18 4.9441 2.4609 5.5628 3.2912 4.1512 2.9785
C 19 2.1816 5.6219 2.4761 5.5853 2.8586 3.6014
Br 13 O 14 C 15 C 16 C 17 C 18
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Br 13 0.0000
O 14 3.7137 0.0000
C 15 3.7744 4.7612 0.0000
C 16 4.2676 0.8202 5.5813 0.0000
C 17 3.5831 5.2277 0.8261 6.0396 0.0000
C 18 4.5841 5.2160 0.8208 6.0310 1.4262 0.0000
C 19 5.0628 1.4235 6.0436 0.8249 6.5737 6.4092
C 19
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C 19 0.0000
ATOMIC CHARGES
C 1 0.0150795260
C 2 0.1702861611
C 3 0.1653112627
C 4 0.0408919631
C 5 0.0329575887
O 6 -0.4769130598
C 7 0.3173199358
C 8 0.0397133947
O 9 -0.2500933269
C 10 0.0096380105
C 11 0.1143180071
F 12 -0.2012896348
Br 13 -0.0492516063
O 14 -0.4484844305
C 15 0.1662471235
C 16 0.2085551987
C 17 0.0472218310
C 18 0.0472218310
C 19 0.0512702243
BOND ANGLES
8 3 2 Car Car Car 119.609
3 2 1 Car Car Car 119.756
2 3 8 Car Car Car 119.609
3 8 10 Car Car Car 120.227
TORSION ANGLES
3 2 1 4 179.974
3 2 1 5 0.026
12 2 1 4 0.026
12 2 1 5 179.974
6 3 2 1 179.974
6 3 2 12 0.026
8 3 2 1 0.026
8 3 2 12 179.974
11 4 1 2 0.026
11 4 1 5 179.974
10 5 1 2 0.026
10 5 1 4 179.974
13 5 1 2 179.974
13 5 1 4 0.026
15 6 3 2 179.974
15 6 3 8 0.026
9 7 11 4 0.026
14 7 11 4 179.974
3 8 10 5 0.026
8 10 5 1 0.026
8 10 5 13 179.974
7 11 4 1 179.974
16 14 7 11 179.974
16 14 7 9 0.026
17 15 6 3 0.026
18 15 6 3 179.974
19 16 14 7 179.974
2 3 8 10 0.026
6 3 8 10 179.974
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