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Pioglitazone |
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ID: API-28852 CAS:105355-27-9 Supplier:APIchem SMILES:S1C(Cc2ccc(OCCc3ncc(CC)cc3)cc2)C(=O)NC1=O ChemMol.com FORMULA: C19H20N2O3S
MASS: 356.4387
EXACT MASS: 356.1194635
INTERATOMIC DISTANCES
S 1 O 2 O 3 O 4 N 5 N 6
------------------------------------------------------------------
S 1 0.0000
O 2 4.4633 0.0000
O 3 2.5876 6.1678 0.0000
O 4 1.7821 5.8521 3.5202 0.0000
N 5 1.6181 6.0262 1.7820 1.7820 0.0000
N 6 7.1027 3.0000 8.1679 8.6796 8.5175 0.0000
C 7 1.0000 4.5826 1.7820 2.5876 1.6180 6.9283
C 8 1.7820 4.0000 2.1755 3.5202 2.5876 6.0828
C 9 2.0886 3.0000 3.1718 3.8543 3.3317 5.1962
C 10 1.6181 5.5796 1.0000 2.5876 1.0000 7.8523
C 11 1.8365 2.6458 3.7189 3.4093 3.3804 5.2916
C 12 3.0883 2.6457 3.8233 4.8530 4.2636 4.3589
C 13 6.1873 1.7320 7.7412 7.5767 7.7329 1.7321
C 14 3.5686 1.0000 5.1686 5.0777 5.0902 3.6056
C 15 5.3006 1.0000 6.7527 6.7781 6.8112 2.0000
C 16 2.7494 1.7321 4.7071 4.1337 4.3396 4.5827
C 17 3.7046 1.7320 4.7901 5.3866 5.0579 3.4641
C 18 7.0327 2.6457 8.3955 8.4913 8.5367 1.0001
C 19 1.0000 5.4210 2.5876 1.0001 1.0000 8.1006
C 20 8.8210 4.5826 9.8792 10.3680 10.2484 1.7320
C 21 7.9148 3.4641 9.3707 9.3041 9.4488 1.7321
C 22 9.7460 5.5677 10.6844 11.3221 11.1404 2.6457
C 23 8.7648 4.3589 10.0682 10.2109 10.2644 2.0000
C 24 8.0389 4.0000 8.9594 9.6452 9.4141 1.0000
C 25 10.5438 6.2450 11.5967 12.0687 11.9797 3.4641
H 26 0.9063 3.9835 2.3794 2.6834 2.1027 6.4171
H 27 2.0508 4.5875 1.6409 3.6583 2.4336 6.5339
H 28 2.3985 3.9399 2.4209 4.1398 3.1346 5.7470
H 29 1.3373 3.1408 3.5537 2.8029 2.9434 5.8809
H 30 3.4315 3.1407 3.7289 5.2134 4.4271 4.4727
H 31 6.6380 2.1828 8.2932 7.9514 8.2085 2.0296
H 32 5.8509 1.4156 7.5714 7.1545 7.4293 2.3452
H 33 4.9246 1.0813 6.2196 6.4853 6.3831 2.1943
H 34 5.7185 1.5968 6.9824 7.2606 7.1798 1.4332
H 35 2.9275 1.8397 5.1106 4.0875 4.5453 4.8213
H 36 4.3078 1.8396 5.2340 6.0026 5.6209 2.9436
H 37 2.2160 6.6439 1.9763 1.9763 0.6200 9.1315
H 38 7.9785 3.5191 9.5798 9.2837 9.5450 2.2901
H 39 9.4399 5.3983 10.2573 11.0580 10.7903 2.4059
H 40 10.2209 6.1177 11.0538 11.8254 11.5820 3.1512
H 41 9.3070 4.8708 10.6647 10.7170 10.8237 2.6200
H 42 8.1768 4.3433 8.9196 9.8315 9.4893 1.4157
H 43 10.9148 6.6898 11.8541 12.4771 12.3159 3.8121
H 44 11.0549 6.7055 12.1692 12.5493 12.5119 4.0130
H 45 10.1971 5.8322 11.3673 11.6790 11.6667 3.1995
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 1.0001 0.0000
C 9 1.7321 1.0000 0.0000
C 10 1.0000 1.7820 2.6767 0.0000
C 11 2.0000 1.7321 1.0001 2.9963 0.0000
C 12 2.6458 1.7320 1.0000 3.5129 1.7321 0.0000
C 13 6.2450 5.5678 4.5826 7.2316 4.3589 4.0000
C 14 3.6056 3.0000 2.0000 4.5981 1.7321 1.7320
C 15 5.2915 4.5826 3.6055 6.2695 3.4641 3.0000
C 16 3.0000 2.6458 1.7321 3.9959 1.0000 2.0000
C 17 3.4641 2.6457 1.7320 4.3965 2.0000 1.0000
C 18 7.0000 6.2450 5.2915 7.9669 5.1962 4.5826
C 19 1.6180 2.5876 3.0608 1.6180 2.8219 4.0554
C 20 8.6603 7.8102 6.9282 9.5824 7.0000 6.0828
C 21 7.9373 7.2111 6.2450 8.9141 6.0828 5.5678
C 22 9.5394 8.6602 7.8102 10.4402 7.9373 6.9282
C 23 8.7178 7.9373 7.0000 9.6766 6.9283 6.2450
C 24 7.8103 6.9282 6.0828 8.7083 6.2450 5.1962
C 25 10.3923 9.5394 8.6602 11.3132 8.7178 7.8102
H 26 0.6200 0.9064 1.2582 1.6153 1.3812 2.2406
H 27 1.0813 0.6200 1.5967 1.4934 2.3451 2.1829
H 28 1.5968 0.6199 1.0812 2.2510 2.0295 1.4155
H 29 1.7732 1.8397 1.4158 2.7191 0.6200 2.2901
H 30 2.8292 1.8396 1.4157 3.5833 2.2901 0.6200
H 31 6.7558 6.1176 5.1245 7.7493 4.8281 4.5875
H 32 5.9982 5.3984 4.3998 6.9952 4.0507 3.9400
H 33 4.8263 4.0630 3.1102 5.7867 3.1022 2.4267
H 34 5.6193 4.8385 3.8982 6.5746 3.8918 3.1671
H 35 3.3533 3.1408 2.2901 4.3262 1.4158 2.6200
H 36 4.0130 3.1407 2.2900 4.9155 2.6200 1.4158
H 37 2.2159 3.1609 3.9407 1.4537 3.9982 4.8590
H 38 8.0774 7.4070 6.4222 9.0669 6.1648 5.8193
H 39 9.1797 8.2753 7.4596 10.0573 7.6549 6.5469
H 40 9.9726 9.0713 8.2506 10.8533 8.4275 7.3422
H 41 9.2901 8.5255 7.5792 10.2554 7.4716 6.8428
H 42 7.8743 6.9559 6.1647 8.7369 6.4222 5.2330
H 43 10.7158 9.8363 8.9863 11.6166 9.1010 8.1043
H 44 10.9337 10.0957 9.2024 11.8644 9.2231 8.3704
H 45 10.0966 9.2744 8.3675 11.0363 8.3631 7.5557
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 2.6457 0.0000
C 15 1.0000 1.7320 0.0000
C 16 3.4641 1.0001 2.6458 0.0000
C 17 3.0000 1.0000 2.0000 1.7321 0.0000
C 18 1.0000 3.4641 1.7320 4.3589 3.6055 0.0000
C 19 7.1510 4.5513 6.2821 3.6927 4.7031 8.0134
C 20 3.0000 5.2915 3.6056 6.2450 5.1962 2.0000
C 21 1.7320 4.3589 2.6457 5.1962 4.5826 1.0000
C 22 4.0000 6.2450 4.5826 7.2111 6.0828 3.0000
C 23 2.6458 5.1962 3.4641 6.0828 5.2915 1.7321
C 24 2.6458 4.5826 3.0000 5.5678 4.3589 1.7321
C 25 4.5826 7.0000 5.2915 7.9373 6.9282 3.6056
H 26 5.6627 3.0177 4.7228 2.3810 2.9634 6.4423
H 27 6.1177 3.5889 5.1245 3.2657 3.1512 6.7558
H 28 5.3983 2.9560 4.3997 2.8113 2.4059 5.9981
H 29 4.8708 2.2901 4.0130 1.4158 2.6200 5.7415
H 30 4.3433 2.2900 3.3533 2.6200 1.4158 4.8212
H 31 0.6200 3.1512 1.5967 3.8917 3.5889 1.0813
H 32 0.6200 2.4060 1.0813 3.1022 2.9561 1.5967
H 33 1.5967 1.4156 0.6200 2.4060 1.4332 2.1828
H 34 1.0812 2.1829 0.6200 3.1513 2.1944 1.4155
H 35 3.5192 1.4158 2.8292 0.6200 2.2901 4.4726
H 36 2.7431 1.4157 1.7732 2.2901 0.6200 3.2069
H 37 8.3523 5.7100 7.4312 4.9521 5.6699 9.1565
H 38 1.8397 4.4726 2.8292 5.2330 4.8212 1.4158
H 39 3.9399 5.9981 4.3997 6.9830 5.7469 2.9561
H 40 4.5875 6.7558 5.1245 7.7335 6.5339 3.5889
H 41 3.1408 5.7415 4.0131 6.6019 5.8809 2.2901
H 42 3.1408 4.8212 3.3533 5.8193 4.4726 2.2901
H 43 5.0675 7.3996 5.7166 8.3563 7.2581 4.0751
H 44 5.0104 7.4969 5.7745 8.4158 7.4716 4.0601
H 45 4.1339 6.6344 4.9080 7.5460 6.6399 3.1879
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 9.8168 0.0000
C 21 8.8819 1.7321 0.0000
C 22 10.7447 1.0000 2.6458 0.0000
C 23 9.7450 1.0000 1.0001 1.7320 0.0000
C 24 9.0387 1.0000 2.0000 1.7320 1.7320 0.0000
C 25 11.5378 1.7320 3.0000 1.0000 2.0000 2.6457
H 26 1.8211 8.1473 7.3665 9.0451 8.1672 7.3223
H 27 2.6728 8.2506 7.7334 9.0712 8.4274 7.3421
H 28 3.2016 7.4597 6.9829 8.2754 7.6548 6.5469
H 29 2.2803 7.5792 6.6018 8.5255 7.4716 6.8429
H 30 4.3521 6.1648 5.8193 6.9559 6.4222 5.2330
H 31 7.5828 2.9562 1.4156 3.9400 2.4060 2.8114
H 32 6.7904 3.5889 2.1828 4.5875 3.1512 3.2657
H 33 5.9192 3.8981 3.1512 4.8384 3.8917 3.1671
H 34 6.7116 3.1102 2.4059 4.0630 3.1021 2.4267
H 35 3.7934 6.4222 5.2330 7.4071 6.1648 5.8193
H 36 5.3039 4.6695 4.2029 5.5285 4.8399 3.7980
H 37 1.4537 10.8629 10.0687 11.7509 10.8839 10.0232
H 38 8.9242 2.2901 0.6200 3.1408 1.4158 2.6200
H 39 10.4400 1.0812 2.8113 0.6200 2.0294 1.4155
H 40 11.2208 1.5968 3.2657 0.6200 2.3451 2.1829
H 41 10.2804 1.4158 1.4158 1.8396 0.6200 2.2901
H 42 9.1756 1.4158 2.6200 1.8397 2.2900 0.6200
H 43 11.9126 2.1114 3.5505 1.1766 2.5558 2.9083
H 44 12.0450 2.2901 3.3533 1.6200 2.3715 3.2380
H 45 11.1848 1.5200 2.4825 1.1766 1.4955 2.5121
C 25 H 26 H 27 H 28 H 29 H 30
------------------------------------------------------------------
C 25 0.0000
H 26 9.8781 0.0000
H 27 9.9726 1.3137 0.0000
H 28 9.1797 1.5090 0.7971 0.0000
H 29 9.2900 1.1837 2.3980 2.2859 0.0000
H 30 7.8743 2.5383 2.1355 1.3414 2.8059 0.0000
H 31 4.3998 6.1621 6.6798 5.9751 5.3074 4.9496
H 32 5.1245 5.3980 5.9752 5.2966 4.5178 4.3563
H 33 5.6192 4.2817 4.5826 3.8383 3.6871 2.7467
H 34 4.8262 5.0782 5.3421 4.5826 4.4691 3.4185
H 35 8.0774 2.7377 3.7574 3.3700 1.6200 3.2400
H 36 6.3988 3.5407 3.5955 2.8161 3.2400 1.6200
H 37 12.5945 2.7201 2.9437 3.6813 3.5496 4.9951
H 38 3.3533 7.4894 7.9536 7.2260 6.6486 6.1235
H 39 1.5967 8.7072 8.6602 7.8632 8.2551 6.5313
H 40 1.0812 9.4960 9.4574 8.6603 9.0238 7.3282
H 41 1.7732 8.7315 9.0238 8.2552 8.0021 7.0323
H 42 2.8292 7.4188 7.3282 6.5313 7.0323 5.1962
H 43 0.6200 10.2198 10.2442 9.4479 9.6849 8.1252
H 44 0.6200 10.4093 10.5404 9.7497 9.7854 8.4530
H 45 0.6200 9.5644 9.7330 8.9464 8.9208 7.6655
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 0.7970 0.0000
H 33 2.2064 1.6889 0.0000
H 34 1.6888 1.4516 0.7971 0.0000
H 35 3.8653 3.0691 2.7170 3.3947 0.0000
H 36 3.3572 2.8259 1.1540 1.7992 2.8059 0.0000
H 37 8.8259 8.0453 7.0015 7.7981 5.1411 6.2275
H 38 1.3414 2.1355 3.3946 2.7169 5.1962 4.5048
H 39 3.9768 4.5499 4.5825 3.8382 7.2260 5.1697
H 40 4.5500 5.1826 5.3421 4.5826 7.9536 5.9610
H 41 2.8162 3.5956 4.4690 3.6870 6.6487 5.4428
H 42 3.3700 3.7574 3.4184 2.7466 6.1235 3.8787
H 43 4.9296 5.6300 5.9994 5.2168 8.5287 6.7051
H 44 4.7687 5.5225 6.1354 5.3388 8.5255 6.9559
H 45 3.8967 4.6467 5.2847 4.4876 7.6498 6.1400
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 10.1630 0.0000
H 39 11.3954 3.3699 0.0000
H 40 12.1880 3.7574 0.7971 0.0000
H 41 11.4437 1.6200 2.2859 2.3980 0.0000
H 42 10.0899 3.2400 1.3414 2.1356 2.8059 0.0000
H 43 12.9269 3.9391 1.6343 0.8923 2.3825 2.9660
H 44 13.1285 3.6200 2.2128 1.6309 2.0000 3.4458
H 45 12.2844 2.7823 1.7880 1.5201 1.1751 2.8250
H 43 H 44 H 45
---------------------------------
H 43 0.0000
H 44 0.8768 0.0000
H 45 1.2400 0.8768 0.0000
ATOMIC CHARGES
S 1 -0.0542241868
O 2 -0.4915884476
O 3 -0.2741474689
O 4 -0.2625469215
N 5 -0.2463206711
N 6 -0.2595023333
C 7 0.0944555919
C 8 -0.0069066641
C 9 -0.0456204321
C 10 0.2335686160
C 11 -0.0550730893
C 12 -0.0550730893
C 13 0.0238546924
C 14 0.1205318136
C 15 0.0949633462
C 16 -0.0196826637
C 17 -0.0196826637
C 18 0.0445052406
C 19 0.2788505067
C 20 -0.0295027131
C 21 -0.0400225589
C 22 -0.0290929560
C 23 -0.0554528368
C 24 0.0310259617
C 25 -0.0612182992
H 26 0.0515130154
H 27 0.0328609846
H 28 0.0328609846
H 29 0.0621421019
H 30 0.0621421019
H 31 0.0361261302
H 32 0.0361261302
H 33 0.0700107407
H 34 0.0700107407
H 35 0.0654086863
H 36 0.0654086863
H 37 0.1583293068
H 38 0.0635526439
H 39 0.0310973714
H 40 0.0310973714
H 41 0.0621292536
H 42 0.0832218705
H 43 0.0232880353
H 44 0.0232880353
H 45 0.0232880353
BOND ANGLES
19 1 7 C2 S3 C3 107.992
1 7 8 S3 C3 C3 125.998
1 7 10 S3 C3 C2 108.006
1 7 26 S3 C3 HC 63.000
7 1 19 C3 S3 C2 107.992
15 2 14 C3 O3 Car 120.001
2 14 16 O3 Car Car 119.998
2 14 17 O3 Car Car 120.001
14 2 15 Car O3 C3 120.001
2 15 33 O3 C3 HC 80.004
2 15 34 O3 C3 HC 160.002
19 5 10 C2 Nam C2 108.001
37 5 10 HC Nam C2 126.002
10 5 19 C2 Nam C2 108.001
37 5 19 HC Nam C2 125.997
10 5 37 C2 Nam HC 126.002
19 5 37 C2 Nam HC 125.997
24 6 18 Car Nar Car 120.001
6 18 21 Nar Car Car 119.998
18 6 24 Car Nar Car 120.001
6 24 42 Nar Car HC 119.998
10 7 8 C2 C3 C3 125.996
7 8 9 C3 C3 Car 119.998
7 8 27 C3 C3 HC 79.998
7 8 28 C3 C3 HC 160.007
26 7 8 HC C3 C3 62.997
7 8 9 C3 C3 Car 119.998
7 8 27 C3 C3 HC 79.998
7 8 28 C3 C3 HC 160.007
8 7 10 C3 C3 C2 125.996
26 7 10 HC C3 C2 171.006
8 7 26 C3 C3 HC 62.997
10 7 26 C2 C3 HC 171.006
27 8 9 HC C3 Car 160.004
8 9 11 C3 Car Car 119.998
8 9 12 C3 Car Car 120.001
28 8 9 HC C3 Car 79.995
8 9 11 C3 Car Car 119.998
8 9 12 C3 Car Car 120.001
9 8 27 Car C3 HC 160.004
28 8 27 HC C3 HC 80.009
9 8 28 Car C3 HC 79.995
27 8 28 HC C3 HC 80.009
12 9 11 Car Car Car 120.001
9 11 16 Car Car Car 119.998
9 11 29 Car Car HC 120.000
11 9 12 Car Car Car 120.001
9 12 17 Car Car Car 120.001
9 12 30 Car Car HC 119.998
29 11 16 HC Car Car 120.002
11 16 35 Car Car HC 120.002
16 11 29 Car Car HC 120.002
30 12 17 HC Car Car 120.002
12 17 36 Car Car HC 120.002
17 12 30 Car Car HC 120.002
18 13 15 Car C3 C3 120.001
13 15 33 C3 C3 HC 159.996
13 15 34 C3 C3 HC 79.997
31 13 15 HC C3 C3 159.996
13 15 33 C3 C3 HC 159.996
13 15 34 C3 C3 HC 79.997
32 13 15 HC C3 C3 80.006
13 15 33 C3 C3 HC 159.996
13 15 34 C3 C3 HC 79.997
15 13 18 C3 C3 Car 120.001
13 18 21 C3 Car Car 120.001
31 13 18 HC C3 Car 80.004
13 18 21 C3 Car Car 120.001
32 13 18 HC C3 Car 159.993
13 18 21 C3 Car Car 120.001
15 13 31 C3 C3 HC 159.996
18 13 31 Car C3 HC 80.004
32 13 31 HC C3 HC 79.990
15 13 32 C3 C3 HC 80.006
18 13 32 Car C3 HC 159.993
31 13 32 HC C3 HC 79.990
17 14 16 Car Car Car 120.001
14 16 35 Car Car HC 120.000
16 14 17 Car Car Car 120.001
14 17 36 Car Car HC 119.998
34 15 33 HC C3 HC 79.999
33 15 34 HC C3 HC 79.999
23 20 22 Car Car C3 119.999
20 22 25 Car C3 C3 120.001
20 22 39 Car C3 HC 79.995
20 22 40 Car C3 HC 160.002
24 20 22 Car Car C3 120.001
20 22 25 Car C3 C3 120.001
20 22 39 Car C3 HC 79.995
20 22 40 Car C3 HC 160.002
22 20 23 C3 Car Car 119.999
20 23 41 Car Car HC 120.001
24 20 23 Car Car Car 120.001
20 23 41 Car Car HC 120.001
22 20 24 C3 Car Car 120.001
20 24 42 Car Car HC 120.002
23 20 24 Car Car Car 120.001
20 24 42 Car Car HC 120.002
38 21 23 HC Car Car 120.000
21 23 41 Car Car HC 119.998
23 21 38 Car Car HC 120.000
39 22 25 HC C3 C3 160.004
22 25 43 C3 C3 HC 90.000
22 25 44 C3 C3 HC 179.974
22 25 45 C3 C3 HC 90.000
40 22 25 HC C3 C3 79.997
22 25 43 C3 C3 HC 90.000
22 25 44 C3 C3 HC 179.974
22 25 45 C3 C3 HC 90.000
25 22 39 C3 C3 HC 160.004
40 22 39 HC C3 HC 80.007
25 22 40 C3 C3 HC 79.997
39 22 40 HC C3 HC 80.007
44 25 43 HC C3 HC 90.000
45 25 43 HC C3 HC 179.974
43 25 44 HC C3 HC 90.000
45 25 44 HC C3 HC 90.000
43 25 45 HC C3 HC 179.974
44 25 45 HC C3 HC 90.000
TORSION ANGLES
19 1 7 8 179.974
19 1 7 10 0.026
19 1 7 26 179.974
7 1 19 4 179.974
7 1 19 5 0.026
15 2 14 16 179.974
15 2 14 17 0.026
14 2 15 13 179.974
14 2 15 33 0.026
14 2 15 34 0.026
19 5 10 3 179.974
19 5 10 7 0.026
37 5 10 3 0.026
37 5 10 7 179.974
10 5 19 1 0.026
10 5 19 4 179.974
37 5 19 1 179.974
37 5 19 4 0.026
24 6 18 13 179.974
24 6 18 21 0.026
18 6 24 20 0.026
18 6 24 42 179.974
1 7 8 9 0.026
1 7 8 27 179.974
1 7 8 28 179.974
10 7 8 9 179.974
10 7 8 27 0.026
10 7 8 28 0.026
26 7 8 9 0.026
26 7 8 27 179.974
26 7 8 28 179.974
1 7 10 3 179.974
1 7 10 5 0.026
8 7 10 3 0.026
8 7 10 5 179.974
26 7 10 3 179.974
26 7 10 5 0.026
7 8 9 11 0.026
7 8 9 12 179.974
27 8 9 11 179.974
27 8 9 12 0.026
28 8 9 11 179.974
28 8 9 12 0.026
8 9 11 16 179.974
8 9 11 29 0.026
12 9 11 16 0.026
12 9 11 29 179.974
8 9 12 17 179.974
8 9 12 30 0.026
11 9 12 17 0.026
11 9 12 30 179.974
9 11 16 14 0.026
9 11 16 35 179.974
29 11 16 14 179.974
29 11 16 35 0.026
9 12 17 14 0.026
9 12 17 36 179.974
30 12 17 14 179.974
30 12 17 36 0.026
18 13 15 2 179.974
18 13 15 33 0.026
18 13 15 34 0.026
31 13 15 2 0.026
31 13 15 33 179.974
31 13 15 34 179.974
32 13 15 2 0.026
32 13 15 33 179.974
32 13 15 34 179.974
15 13 18 6 0.026
15 13 18 21 179.974
31 13 18 6 179.974
31 13 18 21 0.026
32 13 18 6 179.974
32 13 18 21 0.026
2 14 16 11 179.974
2 14 16 35 0.026
17 14 16 11 0.026
17 14 16 35 179.974
2 14 17 12 179.974
2 14 17 36 0.026
16 14 17 12 0.026
16 14 17 36 179.974
6 18 21 23 0.026
6 18 21 38 179.974
13 18 21 23 179.974
13 18 21 38 0.026
23 20 22 25 0.026
23 20 22 39 179.974
23 20 22 40 179.974
24 20 22 25 179.974
24 20 22 39 0.026
24 20 22 40 0.026
22 20 23 21 179.974
22 20 23 41 0.026
24 20 23 21 0.026
24 20 23 41 179.974
22 20 24 6 179.974
22 20 24 42 0.026
23 20 24 6 0.026
23 20 24 42 179.974
18 21 23 20 0.026
18 21 23 41 179.974
38 21 23 20 179.974
38 21 23 41 0.026
20 22 25 43 179.974
20 22 25 44 180.000
20 22 25 45 0.026
39 22 25 43 0.026
39 22 25 44 180.000
39 22 25 45 179.974
40 22 25 43 0.026
40 22 25 44 180.000
40 22 25 45 179.974
CHIRAL ATOMS
C 7 is chiral: counterclockwise
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