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Clinafloxacin hydrochloride |
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ID: API-28719 CAS:105956-99-8 Supplier:APIchem SMILES:Clc1c2n(C3CC3)cc(c(=O)c2cc(F)c1N1CC(N)CC1)C(=O)O.Cl ChemMol.com FORMULA: C17H18Cl2FN3O3
MASS: 402.2475
EXACT MASS: 401.0709250
INTERATOMIC DISTANCES
Cl 1 Cl 2 F 3 O 4 O 5 O 6
------------------------------------------------------------------
Cl 1 0.0000
Cl 2 6.1319 0.0000
F 3 3.5399 4.0857 0.0000
O 4 4.3971 2.1487 3.6625 0.0000
O 5 5.0315 4.8518 6.1506 3.0000 0.0000
O 6 5.3283 3.1941 5.3518 1.7320 1.7321 0.0000
N 7 2.0316 5.0701 4.0693 3.0000 3.0000 3.4641
N 8 2.0483 5.7568 2.0483 4.6483 6.3149 6.0692
N 9 3.4470 8.3346 4.4253 7.1829 8.4378 8.4825
C 10 1.7487 6.0610 4.6484 4.0000 3.6056 4.3589
C 11 2.3972 6.9929 5.6014 4.8916 3.9664 5.0195
C 12 1.4999 6.8853 4.9310 4.8916 4.5747 5.3535
C 13 1.7702 4.5165 3.0693 2.6457 3.6055 3.6055
C 14 2.8665 7.3431 3.4288 6.2557 7.7063 7.6221
C 15 1.8825 6.6879 3.0449 5.4162 6.7190 6.7016
C 16 3.4288 6.9293 2.8665 6.1206 7.9323 7.6268
C 17 3.0449 5.9306 1.8825 5.1603 7.1319 6.7102
C 18 1.7702 4.9252 1.7702 3.6691 5.3622 5.0692
C 19 3.0315 4.7942 4.6528 2.6457 2.0000 2.6457
C 20 1.0001 5.1502 2.7151 3.5080 4.6204 4.6263
C 21 2.6838 3.5169 2.7152 1.7320 3.4641 2.9999
C 22 3.6413 3.8671 4.4272 1.7320 1.7321 1.7320
C 23 2.7152 3.9867 1.0000 3.0489 5.2641 4.6401
C 24 3.5022 3.1059 3.5302 1.0000 2.6458 2.0000
C 25 3.0693 3.1479 1.7701 2.0073 4.3908 3.6230
C 26 4.6176 3.9028 5.2622 2.0000 1.0001 1.0000
H 27 1.1659 5.8563 4.0979 3.8859 3.9616 4.4916
H 28 2.8979 6.9151 5.8996 4.7782 3.4991 4.6990
H 29 2.7623 7.6129 6.1137 5.5102 4.4470 5.5908
H 30 1.8386 7.4928 5.3663 5.5102 5.1079 5.9554
H 31 0.9093 6.6773 4.4180 4.7782 4.8471 5.4388
H 32 2.5587 7.5681 3.7977 6.3221 7.5329 7.5877
H 33 1.2625 6.4426 3.0848 5.0198 6.1476 6.2151
H 34 1.9120 7.2224 3.6598 5.8469 6.9136 7.0378
H 35 3.8751 7.5306 3.4547 6.7399 8.5081 8.2380
H 36 3.9442 6.8626 2.7791 6.2461 8.2472 7.8207
H 37 3.6597 5.9930 1.9121 5.4392 7.5843 7.0516
H 38 3.0849 5.3188 1.2626 4.6320 6.7606 6.2279
H 39 3.3810 5.2820 5.2631 3.1408 1.7732 2.8292
H 40 3.6893 2.5658 1.8858 1.7865 4.5015 3.5019
H 41 4.0543 8.7218 4.7280 7.6711 9.0250 9.0189
H 42 3.3146 8.5958 4.8014 7.3112 8.3458 8.5172
H 43 5.6515 5.0336 6.6685 3.3533 0.6200 1.8397
H 44 6.0495 1.0000 3.4822 2.6664 5.5883 4.0198
N 7 N 8 N 9 C 10 C 11 C 12
------------------------------------------------------------------
N 7 0.0000
N 8 3.5302 0.0000
N 9 5.4515 2.5876 0.0000
C 10 1.0000 3.6625 5.1407 0.0000
C 11 1.9318 4.4311 5.5185 1.0000 0.0000
C 12 1.9318 3.5460 4.5201 1.0000 1.0000 0.0000
C 13 1.0000 2.7152 4.9178 1.7320 2.7320 2.3941
C 14 4.7697 1.6181 1.0000 4.6140 5.1476 4.1570
C 15 3.7711 1.0000 1.7821 3.6308 4.2167 3.2433
C 16 5.1246 1.6181 1.7820 5.1506 5.8084 4.8491
C 17 4.4613 1.0000 2.5876 4.6542 5.4310 4.5393
C 18 2.7087 1.0000 3.5202 3.0489 3.9400 3.1924
C 19 1.0000 4.4272 6.4455 1.7320 2.3941 2.7320
C 20 1.7603 1.7701 3.8767 2.0074 2.9089 2.2230
C 21 1.7320 3.0693 5.5205 2.6457 3.6326 3.3858
C 22 1.7320 4.6528 6.9163 2.6457 3.3858 3.6326
C 23 3.0693 1.7701 4.3526 3.6691 4.6362 4.0202
C 24 2.0000 4.0692 6.5040 3.0000 3.8982 3.8982
C 25 2.6903 2.7151 5.2961 3.5081 4.5081 4.0992
C 26 2.6457 5.6380 7.9159 3.4641 4.0576 4.4641
H 27 1.0312 3.0425 4.6018 0.6200 1.5038 1.0313
H 28 1.9767 4.8922 6.1138 1.2648 0.6200 1.5967
H 29 2.5500 4.8099 5.6287 1.5967 0.6200 1.2648
H 30 2.5501 3.8151 4.4161 1.5968 1.2648 0.6200
H 31 1.9767 2.9405 3.9595 1.2648 1.5967 0.6200
H 32 4.5501 1.8211 0.9064 4.2756 4.7186 3.7193
H 33 3.1778 1.1201 2.2973 3.0108 3.6121 2.6506
H 34 3.9209 1.6116 1.5351 3.6198 4.0701 3.0723
H 35 5.6594 2.1990 1.5350 5.6180 6.2158 5.2358
H 36 5.5289 2.0014 2.2972 5.6350 6.3383 5.3961
H 37 5.0035 1.6116 2.8881 5.2457 6.0401 5.1562
H 38 4.2377 1.1202 3.1853 4.5599 5.4084 4.5800
H 39 1.4158 4.9377 6.8265 1.8397 2.2456 2.8015
H 40 3.1812 3.2148 5.8020 4.0533 5.0509 4.6911
H 41 6.0472 3.0317 0.6200 5.7569 6.1375 5.1394
H 42 5.3458 2.8491 0.6200 4.9280 5.2038 4.2178
H 43 3.6200 6.9128 9.0561 4.2100 4.5229 5.1697
H 44 5.3103 5.3454 7.8699 6.2633 7.2383 6.9929
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 4.1230 0.0000
C 15 3.1546 1.0001 0.0000
C 16 4.3330 1.0000 1.6181 0.0000
C 17 3.5812 1.6180 1.6180 1.0000 0.0000
C 18 1.8001 2.5876 1.7820 2.5876 1.7820 0.0000
C 19 1.7320 5.7413 4.7464 6.0400 5.3126 3.5321
C 20 1.0416 3.0892 2.1140 3.3679 2.7169 1.0416
C 21 1.0000 4.6326 3.7403 4.6377 3.7506 2.0693
C 22 2.0000 6.1175 5.1543 6.2622 5.4282 3.6766
C 23 2.0693 3.3679 2.7169 3.0891 2.1140 1.0416
C 24 1.7320 5.6279 4.7220 5.6328 4.7315 3.0693
C 25 1.7761 4.3330 3.5812 4.1230 3.1546 1.8001
C 26 2.9999 7.1159 6.1542 7.2412 6.3863 4.6535
H 27 1.3659 4.0283 3.0372 4.5373 4.0347 2.4519
H 28 2.9045 5.7065 4.7560 6.3265 5.8898 4.3130
H 29 3.3214 5.3625 4.4820 6.0959 5.8039 4.4106
H 30 2.9878 4.1900 3.3561 4.9736 4.7835 3.6019
H 31 2.1648 3.5509 2.6261 4.2296 3.9294 2.6566
H 32 4.0139 0.6200 0.9063 1.6153 2.1026 2.6832
H 33 2.6268 1.6117 0.6200 2.1990 2.0014 1.5350
H 34 3.4405 1.1203 0.6201 2.0015 2.1990 2.2972
H 35 4.9033 1.1201 2.0014 0.6200 1.6117 3.1854
H 36 4.6799 1.6115 2.1989 0.6199 1.1202 2.8881
H 37 4.0893 2.0014 2.1989 1.1202 0.6200 2.2972
H 38 3.2978 2.1989 2.0014 1.6116 0.6200 1.5351
H 39 2.2901 6.1768 5.1770 6.5382 5.8513 4.0793
H 40 2.3301 4.8218 4.1259 4.5176 3.5252 2.3594
H 41 5.4803 1.4157 2.3266 1.9172 2.8491 4.0025
H 42 4.9171 1.4158 1.9172 2.3266 3.0317 3.6991
H 43 4.2100 8.3188 7.3334 8.5289 7.7141 5.9517
H 44 4.5999 6.8700 6.3213 6.3470 5.3642 4.6280
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 2.6799 0.0000
C 21 2.0000 1.7760 0.0000
C 22 1.0000 3.0415 1.7320 0.0000
C 23 3.6766 1.8000 1.8001 3.5321 0.0000
C 24 1.7320 2.6902 1.0000 1.0000 2.7087 0.0000
C 25 3.0416 2.0693 1.0417 2.6799 1.0416 1.7603
C 26 1.7320 4.0415 2.6457 1.0000 4.4240 1.7320
H 27 1.9850 1.4128 2.3547 2.7603 3.1375 2.9020
H 28 2.1648 3.2715 3.7073 3.1613 4.9123 3.8109
H 29 2.9878 3.4013 4.2409 3.9850 5.1668 4.5176
H 30 3.3214 2.7002 3.9850 4.2409 4.4962 4.5177
H 31 2.9045 1.7553 3.1613 3.7073 3.5477 3.8109
H 32 5.5422 2.9737 4.6404 6.0115 3.5843 5.6167
H 33 4.1629 1.5902 3.3066 4.6220 2.5607 4.2620
H 34 4.9174 2.4115 4.1362 5.4270 3.2814 5.0907
H 35 6.5940 3.9145 5.2448 6.8518 3.7090 6.2418
H 36 6.4071 3.7702 4.8699 6.5472 3.1987 5.8479
H 37 5.8192 3.2813 4.1521 5.8635 2.4116 5.1057
H 38 5.0207 2.5608 3.3228 5.0371 1.5903 4.2766
H 39 0.6201 3.1710 2.6200 1.4158 4.2811 2.2901
H 40 3.3913 2.6893 1.4559 2.8621 1.4559 1.8711
H 41 7.0376 4.4390 6.0382 7.4803 4.7658 7.0300
H 42 6.3457 3.8914 5.6098 6.8964 4.6129 6.5697
H 43 2.6200 5.2310 4.0130 2.2901 5.8082 3.1408
H 44 5.2162 5.0495 3.6235 4.3794 3.6131 3.4842
C 25 C 26 H 27 H 28 H 29 H 30
------------------------------------------------------------------
C 25 0.0000
C 26 3.4922 0.0000
H 27 3.0999 3.6737 0.0000
H 28 4.6568 3.7112 1.8683 0.0000
H 29 5.0948 4.6156 2.0337 0.9500 0.0000
H 30 4.6561 5.0512 1.6371 1.8799 1.2153 0.0000
H 31 3.7503 4.6123 0.9472 2.1652 1.8798 0.9499
H 32 4.4791 7.0108 3.7207 5.2990 4.8841 3.6887
H 33 3.2977 5.6209 2.4184 4.1427 3.9018 2.8118
H 34 4.0893 6.4234 3.0697 4.6462 4.2552 3.0733
H 35 4.7430 7.8358 5.0139 6.7573 6.4591 5.2991
H 36 4.2392 7.5065 5.0165 6.8375 6.6518 5.5507
H 37 3.4405 6.7977 4.6278 6.4891 6.4206 5.4034
H 38 2.6269 5.9683 3.9505 5.8188 5.8337 4.8965
H 39 3.6616 1.8397 2.2511 1.8715 2.7827 3.3397
H 40 0.6200 3.5458 3.6798 5.1579 5.6482 5.2575
H 41 5.7447 8.4802 5.2130 6.7336 6.2409 5.0269
H 42 5.4984 7.8900 4.4311 5.8129 5.2553 4.0409
H 43 4.9002 1.4158 4.5784 4.0263 4.9762 5.6906
H 44 2.9802 4.6031 5.9658 7.2440 7.8526 7.5775
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 3.1340 0.0000
H 33 2.0308 1.3910 0.0000
H 34 2.4811 0.6569 0.8298 0.0000
H 35 4.6218 1.7042 2.6163 2.2381 0.0000
H 36 4.7762 2.2302 2.7508 2.6163 0.8297 0.0000
H 37 4.5477 2.5595 2.6163 2.7509 1.6170 0.8704
H 38 3.9927 2.6294 2.2380 2.6163 2.2129 1.6169
H 39 3.0949 5.9320 4.5758 5.2914 7.0752 6.9318
H 40 4.3604 5.0127 3.8809 4.6566 5.1349 4.5626
H 41 4.5794 1.4982 2.8774 2.1434 1.4801 2.3077
H 42 3.6980 1.0287 2.3077 1.4801 2.1434 2.8774
H 43 5.4577 8.1508 6.7647 7.5327 9.1089 8.8317
H 44 6.7018 7.1650 6.1626 6.8941 6.9267 6.2074
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 0.8297 0.0000
H 39 6.3751 5.5878 0.0000
H 40 3.7243 2.9504 4.0042 0.0000
H 41 3.0317 3.4669 7.4300 6.2217 0.0000
H 42 3.4011 3.5992 6.6799 6.0384 1.0739 0.0000
H 43 8.1535 7.3269 2.3715 4.9603 9.6421 8.9657
H 44 5.3397 4.7442 5.7618 2.3602 8.2041 8.1909
H 43 H 44
----------------------
H 43 0.0000
H 44 5.8395 0.0000
ATOMIC CHARGES
Cl 1 -0.0793699121
Cl 2 -0.1453996612
F 3 -0.2034781593
O 4 -0.2862878052
O 5 -0.4770070440
O 6 -0.2449413149
N 7 -0.3414227330
N 8 -0.3249750909
N 9 -0.3258721241
C 10 0.0347298600
C 11 -0.0302309080
C 12 -0.0302309080
C 13 0.0735319616
C 14 0.0220845389
C 15 0.0275468139
C 16 -0.0204969054
C 17 0.0138164562
C 18 0.0860037771
C 19 0.0231674616
C 20 0.0888599423
C 21 0.0502612962
C 22 0.1220117697
C 23 0.1465381541
C 24 0.2034942873
C 25 -0.0117006021
C 26 0.3419787480
H 27 0.0527616699
H 28 0.0285775779
H 29 0.0285775779
H 30 0.0285775779
H 31 0.0285775779
H 32 0.0474044525
H 33 0.0478894009
H 34 0.0478894009
H 35 0.0295805602
H 36 0.0295805602
H 37 0.0464113160
H 38 0.0464113160
H 39 0.0818523324
H 40 0.0654473299
H 41 0.1185197680
H 42 0.1185197680
H 43 0.2954102538
H 44 0.1453996612
BOND ANGLES
43 5 26 HO O3 C2 120.000
26 5 43 C2 O3 HO 120.000
13 7 10 Car Nar C3 120.001
7 10 11 Nar C3 C3 149.999
7 10 12 Nar C3 C3 149.999
7 10 27 Nar C3 HC 74.998
19 7 10 Car Nar C3 120.001
7 10 11 Nar C3 C3 149.999
7 10 12 Nar C3 C3 149.999
7 10 27 Nar C3 HC 74.998
10 7 13 C3 Nar Car 120.001
7 13 20 Nar Car Car 119.120
7 13 21 Nar Car Car 120.001
19 7 13 Car Nar Car 119.999
7 13 20 Nar Car Car 119.120
7 13 21 Nar Car Car 120.001
10 7 19 C3 Nar Car 120.001
7 19 22 Nar Car Car 120.001
7 19 39 Nar Car HC 120.002
13 7 19 Car Nar Car 119.999
7 19 22 Nar Car Car 120.001
7 19 39 Nar Car HC 120.002
17 8 15 C3 Npl C3 107.999
8 15 33 Npl C3 HC 83.999
8 15 34 Npl C3 HC 167.999
18 8 15 Car Npl C3 125.998
8 15 33 Npl C3 HC 83.999
8 15 34 Npl C3 HC 167.999
15 8 17 C3 Npl C3 107.999
8 17 37 Npl C3 HC 167.999
8 17 38 Npl C3 HC 84.001
18 8 17 Car Npl C3 126.002
8 17 37 Npl C3 HC 167.999
8 17 38 Npl C3 HC 84.001
15 8 18 C3 Npl Car 125.998
8 18 20 Npl Car Car 120.223
8 18 23 Npl Car Car 120.219
17 8 18 C3 Npl Car 126.002
8 18 20 Npl Car Car 120.223
8 18 23 Npl Car Car 120.219
41 9 14 HC N3 C3 120.001
9 14 15 N3 C3 C3 126.000
9 14 16 N3 C3 C3 126.002
9 14 32 N3 C3 HC 63.006
42 9 14 HC N3 C3 119.998
9 14 15 N3 C3 C3 126.000
9 14 16 N3 C3 C3 126.002
9 14 32 N3 C3 HC 63.006
14 9 41 C3 N3 HC 120.001
42 9 41 HC N3 HC 120.000
14 9 42 C3 N3 HC 119.998
41 9 42 HC N3 HC 120.000
12 10 11 C3 C3 C3 60.001
10 11 12 C3 C3 C3 59.999
10 11 28 C3 C3 HC 99.996
10 11 29 C3 C3 HC 159.993
27 10 11 HC C3 C3 135.003
10 11 12 C3 C3 C3 59.999
10 11 28 C3 C3 HC 99.996
10 11 29 C3 C3 HC 159.993
11 10 12 C3 C3 C3 60.001
10 12 30 C3 C3 HC 160.002
10 12 31 C3 C3 HC 99.996
27 10 12 HC C3 C3 75.002
10 12 30 C3 C3 HC 160.002
10 12 31 C3 C3 HC 99.996
11 10 27 C3 C3 HC 135.003
12 10 27 C3 C3 HC 75.002
28 11 12 HC C3 C3 159.996
11 12 30 C3 C3 HC 100.003
11 12 31 C3 C3 HC 159.996
29 11 12 HC C3 C3 99.994
11 12 30 C3 C3 HC 100.003
11 12 31 C3 C3 HC 159.996
12 11 28 C3 C3 HC 159.996
29 11 28 HC C3 HC 100.010
12 11 29 C3 C3 HC 99.994
28 11 29 HC C3 HC 100.010
31 12 30 HC C3 HC 100.001
30 12 31 HC C3 HC 100.001
21 13 20 Car Car Car 120.879
20 13 21 Car Car Car 120.879
13 21 24 Car Car Car 120.001
13 21 25 Car Car Car 120.884
16 14 15 C3 C3 C3 107.998
14 15 33 C3 C3 HC 168.001
14 15 34 C3 C3 HC 84.001
32 14 15 HC C3 C3 62.994
14 15 33 C3 C3 HC 168.001
14 15 34 C3 C3 HC 84.001
15 14 16 C3 C3 C3 107.998
14 16 17 C3 C3 C3 108.000
14 16 35 C3 C3 HC 83.996
14 16 36 C3 C3 HC 167.997
32 14 16 HC C3 C3 170.992
14 16 17 C3 C3 C3 108.000
14 16 35 C3 C3 HC 83.996
14 16 36 C3 C3 HC 167.997
15 14 32 C3 C3 HC 62.994
16 14 32 C3 C3 HC 170.992
34 15 33 HC C3 HC 84.000
33 15 34 HC C3 HC 84.000
35 16 17 HC C3 C3 168.005
16 17 37 C3 C3 HC 83.998
16 17 38 C3 C3 HC 167.997
36 16 17 HC C3 C3 84.003
16 17 37 C3 C3 HC 83.998
16 17 38 C3 C3 HC 167.997
17 16 35 C3 C3 HC 168.005
36 16 35 HC C3 HC 84.002
17 16 36 C3 C3 HC 84.003
35 16 36 HC C3 HC 84.002
38 17 37 HC C3 HC 83.999
37 17 38 HC C3 HC 83.999
23 18 20 Car Car Car 119.558
20 18 23 Car Car Car 119.558
18 23 25 Car Car Car 119.563
39 19 22 HC Car Car 119.997
19 22 24 Car Car Car 120.001
19 22 26 Car Car C2 120.001
22 19 39 Car Car HC 119.997
25 21 24 Car Car Car 119.116
24 21 25 Car Car Car 119.116
21 25 40 Car Car HC 120.218
26 22 24 C2 Car Car 119.999
24 22 26 Car Car C2 119.999
TORSION ANGLES
43 5 26 6 0.026
43 5 26 22 179.974
13 7 10 11 179.974
13 7 10 12 0.026
13 7 10 27 0.026
19 7 10 11 0.026
19 7 10 12 179.974
19 7 10 27 179.974
10 7 13 20 0.026
10 7 13 21 179.974
19 7 13 20 179.974
19 7 13 21 0.026
10 7 19 22 179.974
10 7 19 39 0.026
13 7 19 22 0.026
13 7 19 39 179.974
17 8 15 14 0.026
17 8 15 33 179.974
17 8 15 34 179.974
18 8 15 14 179.974
18 8 15 33 0.026
18 8 15 34 0.026
15 8 17 16 0.026
15 8 17 37 179.974
15 8 17 38 179.974
18 8 17 16 179.974
18 8 17 37 0.026
18 8 17 38 0.026
15 8 18 20 0.026
15 8 18 23 179.974
17 8 18 20 179.974
17 8 18 23 0.026
41 9 14 15 179.974
41 9 14 16 0.026
41 9 14 32 179.974
42 9 14 15 0.026
42 9 14 16 179.974
42 9 14 32 0.026
7 10 11 12 179.974
7 10 11 28 0.026
7 10 11 29 179.974
12 10 11 12 0.026
12 10 11 28 179.974
12 10 11 29 0.026
27 10 11 12 0.026
27 10 11 28 179.974
27 10 11 29 0.026
7 10 12 11 179.974
7 10 12 30 179.974
7 10 12 31 0.026
11 10 12 11 0.026
11 10 12 30 0.026
11 10 12 31 179.974
27 10 12 11 179.974
27 10 12 30 179.974
27 10 12 31 0.026
10 11 12 10 0.026
10 11 12 30 179.974
10 11 12 31 0.026
28 11 12 10 0.026
28 11 12 30 179.974
28 11 12 31 0.026
29 11 12 10 179.974
29 11 12 30 0.026
29 11 12 31 179.974
7 13 20 1 0.026
7 13 20 18 179.974
21 13 20 1 179.974
21 13 20 18 0.026
7 13 21 24 0.026
7 13 21 25 179.974
20 13 21 24 179.974
20 13 21 25 0.026
9 14 15 8 179.974
9 14 15 33 0.026
9 14 15 34 0.026
16 14 15 8 0.026
16 14 15 33 179.974
16 14 15 34 179.974
32 14 15 8 179.974
32 14 15 33 0.026
32 14 15 34 0.026
9 14 16 17 179.974
9 14 16 35 0.026
9 14 16 36 0.026
15 14 16 17 0.026
15 14 16 35 179.974
15 14 16 36 179.974
32 14 16 17 0.026
32 14 16 35 179.974
32 14 16 36 179.974
14 16 17 8 0.026
14 16 17 37 179.974
14 16 17 38 179.974
35 16 17 8 179.974
35 16 17 37 0.026
35 16 17 38 0.026
36 16 17 8 179.974
36 16 17 37 0.026
36 16 17 38 0.026
8 18 20 1 0.026
8 18 20 13 179.974
23 18 20 1 179.974
23 18 20 13 0.026
8 18 23 3 0.026
8 18 23 25 179.974
20 18 23 3 179.974
20 18 23 25 0.026
7 19 22 24 0.026
7 19 22 26 179.974
39 19 22 24 179.974
39 19 22 26 0.026
13 21 24 4 179.974
13 21 24 22 0.026
25 21 24 4 0.026
25 21 24 22 179.974
13 21 25 23 0.026
13 21 25 40 179.974
24 21 25 23 179.974
24 21 25 40 0.026
19 22 24 4 179.974
19 22 24 21 0.026
26 22 24 4 0.026
26 22 24 21 179.974
19 22 26 5 0.026
19 22 26 6 179.974
24 22 26 5 179.974
24 22 26 6 0.026
3 23 25 21 179.974
3 23 25 40 0.026
18 23 25 21 0.026
18 23 25 40 179.974
CHIRAL ATOMS
N 8 is chiral: counterclockwise
C 14 is chiral: counterclockwise
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