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Androsta-1,4-diene-3,17-dione |
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ID: API-42770 CAS:897-06-3 Supplier:APIchem SMILES:O=C1C2(C(C3C(C4(C(=CC(=O)C=C4)CC3)C)CC2)CC1)C ChemMol.com FORMULA: C19H24O2
MASS: 284.3927
EXACT MASS: 284.1776300
INTERATOMIC DISTANCES
O 1 O 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
O 1 0.0000
O 2 7.9233 0.0000
C 3 3.4782 4.7859 0.0000
C 4 2.5818 5.7704 1.0000 0.0000
C 5 3.7443 4.1971 1.0001 1.7321 0.0000
C 6 1.7763 6.1970 1.7320 1.0000 2.0000 0.0000
C 7 4.7782 3.1554 1.7761 2.6903 1.0417 3.0416
C 8 3.2419 4.7666 1.7321 2.0000 1.0000 1.7321
C 9 2.2532 5.7545 2.0000 1.7320 1.7321 1.0000
C 10 2.5788 6.5758 1.8227 0.9941 2.6956 1.6118
C 11 4.3421 4.5717 1.0416 1.7603 1.7760 2.6799
C 12 1.0000 7.1733 2.5575 1.6117 2.9792 0.9941
C 13 1.7763 7.3784 2.5961 1.6094 3.3000 1.6094
C 14 5.4528 2.7889 2.0694 3.0693 1.8002 3.6767
C 15 5.2660 3.6451 1.8002 2.7088 2.0694 3.5322
C 16 1.2825 6.7459 2.6457 2.0000 2.6458 1.0000
C 17 4.2717 3.7537 2.0282 2.6802 1.0282 2.6827
C 18 5.3028 2.7889 2.7597 3.5694 1.8377 3.6913
C 19 6.5116 1.8082 3.1543 4.1543 2.7996 4.7386
C 20 6.3849 1.8081 3.6509 4.5413 2.8242 4.7502
C 21 6.9249 1.0001 3.8083 4.7851 3.1970 5.1969
H 22 3.4465 5.2175 0.6200 0.8696 1.6201 1.8352
H 23 3.1091 5.6444 0.9389 0.6201 1.9005 1.6179
H 24 3.1299 4.8171 0.8743 1.2347 0.6201 1.3800
H 25 3.2709 5.0109 2.3451 2.5068 1.5967 2.0295
H 26 3.8490 4.2398 2.0296 2.5069 1.0812 2.3452
H 27 1.7470 6.3624 2.5068 2.0295 2.3451 1.0812
H 28 2.5370 5.7675 2.5068 2.3451 2.0295 1.5968
H 29 3.1769 6.2017 1.6048 1.1150 2.5791 1.9966
H 30 2.8781 7.0255 2.3524 1.6056 3.2738 2.1923
H 31 4.7672 4.7617 1.6387 2.2140 2.3902 3.1852
H 32 3.9743 5.1902 1.1174 1.4463 2.0634 2.4380
H 33 2.2907 7.6870 2.9160 1.9925 3.7238 2.1908
H 34 1.5282 7.9576 3.1878 2.1908 3.8335 1.9925
H 35 5.8839 3.2850 2.4124 3.3288 2.5786 4.1438
H 36 5.4586 4.0755 2.0981 2.8771 2.5712 3.7897
H 37 0.6861 7.2512 2.9083 2.0939 3.0875 1.1766
H 38 1.3088 7.1356 3.2380 2.6200 3.1408 1.6200
H 39 1.8942 6.2613 2.5121 2.0939 2.2884 1.1766
H 40 3.7180 4.2274 1.5151 2.0727 0.5640 2.0784
H 41 4.0508 4.2021 2.3901 2.8555 1.4299 2.6320
H 42 4.8414 3.3284 2.5884 3.2922 1.6016 3.2928
H 43 5.0660 3.2896 2.9372 3.6209 1.9465 3.5716
H 44 6.9398 1.9286 3.5076 4.4975 3.2886 5.1637
H 45 6.7517 1.9285 4.1983 5.0525 3.3216 5.1804
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 1.7604 0.0000
C 9 2.6800 1.0001 0.0000
C 10 3.5940 2.9792 2.5576 0.0000
C 11 2.0693 2.6902 3.0415 2.1808 0.0000
C 12 4.0197 2.6956 1.8227 1.6095 3.3656 0.0000
C 13 4.2917 3.3000 2.5961 0.9941 3.1355 0.9940
C 14 1.0416 2.7088 3.5322 3.8053 1.8001 4.5907
C 15 1.8001 3.0693 3.6767 3.2206 1.0416 4.3177
C 16 3.6421 2.0000 1.0000 2.4915 3.6421 1.1742
C 17 1.0000 1.0349 2.0350 3.6684 2.7062 3.6714
C 18 1.0850 2.0646 3.0639 4.5296 3.1541 4.6843
C 19 1.8499 3.6103 4.5103 4.8737 2.7916 5.6671
C 20 1.8750 3.1493 4.1488 5.4655 3.8199 5.7443
C 21 2.1554 3.7858 4.7672 5.6125 3.6751 6.1739
H 22 2.3346 2.2883 2.3681 1.3680 0.9027 2.4647
H 23 2.7099 2.4177 2.3125 0.9342 1.3014 2.1135
H 24 1.6617 0.8743 1.2347 2.2278 1.8834 2.3611
H 25 2.2030 0.6200 1.0813 3.4520 3.3101 2.9036
H 26 1.4309 0.6200 1.5969 3.5000 2.8551 3.3147
H 27 3.2997 1.5968 0.6199 2.6825 3.5371 1.5645
H 28 2.8385 1.0812 0.6200 3.1756 3.5408 2.3102
H 29 3.3572 3.0651 2.8394 0.6200 1.6841 2.1908
H 30 4.1271 3.5980 3.1606 0.6200 2.5112 1.9925
H 31 2.5786 3.3101 3.6295 2.4067 0.6200 3.7725
H 32 2.5712 2.8478 2.9921 1.6329 0.6200 2.9776
H 33 4.6705 3.8335 3.1879 1.1149 3.2735 1.6057
H 34 4.8460 3.7238 2.9160 1.6057 3.7553 1.1149
H 35 2.0981 3.5693 4.2428 3.8180 1.6387 4.9376
H 36 2.4124 3.5631 4.0707 3.2039 1.1174 4.4786
H 37 4.1141 2.5559 1.5679 2.3278 3.8345 0.7680
H 38 4.0937 2.3716 1.4158 3.0740 4.2474 1.6203
H 39 3.2208 1.4956 0.5572 2.7866 3.5490 1.7136
H 40 1.1766 0.5844 1.5305 3.0650 2.3401 3.0711
H 41 1.6200 0.9046 1.8055 3.8467 3.1959 3.5809
H 42 1.1766 1.6029 2.5900 4.2765 3.1527 4.2773
H 43 1.4963 1.8532 2.8140 4.6090 3.5000 4.5467
H 44 2.4032 4.1535 5.0176 5.1322 2.9756 6.0579
H 45 2.4336 3.5132 4.4994 5.9982 4.4232 6.1713
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 4.6549 0.0000
C 15 4.1648 1.0416 0.0000
C 16 2.1425 4.4289 4.4288 0.0000
C 17 4.1642 2.0417 2.7114 3.0349 0.0000
C 18 5.1179 1.8500 2.7996 4.0634 1.0312 0.0000
C 19 5.7373 1.0850 1.8377 5.4453 2.7603 2.1555
C 20 6.1240 2.1555 3.1971 5.1484 2.1148 1.0850
C 21 6.3944 1.8750 2.8242 5.7550 2.7879 1.8750
H 22 2.2698 2.4392 1.9017 2.8249 2.6482 3.3551
H 23 1.8414 2.8711 2.3237 2.6174 2.9191 3.6964
H 24 2.7315 2.3603 2.4427 2.0699 1.4509 2.3872
H 25 3.6387 3.2097 3.6572 1.9884 1.2898 2.2286
H 26 3.8923 2.4601 3.0207 2.5914 0.4944 1.4836
H 27 2.4828 4.1446 4.2421 0.4682 2.6251 3.6464
H 28 3.1597 3.7860 4.0730 1.2648 2.0179 2.9979
H 29 1.6057 3.4131 2.7209 2.9547 3.5985 4.3641
H 30 1.1150 4.2380 3.5442 3.0057 4.2642 5.0969
H 31 3.3981 2.0981 1.1173 4.1701 3.2937 3.6571
H 32 2.6163 2.4124 1.6387 3.4346 3.0680 3.6437
H 33 0.6201 4.9200 4.3151 2.7621 4.6431 5.5597
H 34 0.6200 5.2540 4.7835 2.2673 4.6443 5.6253
H 35 4.7729 1.1173 0.6200 5.0261 3.0775 2.9664
H 36 4.1871 1.6387 0.6200 4.7377 3.2970 3.4195
H 37 1.7543 4.8255 4.7081 0.6200 3.5863 4.6175
H 38 2.6143 4.9396 5.0045 0.6200 3.3858 4.3937
H 39 2.6214 4.0882 4.2227 0.6200 2.5157 3.5314
H 40 3.5442 2.1337 2.5714 2.5185 0.6200 1.6132
H 41 4.2043 2.6617 3.3023 2.7751 0.6200 1.4132
H 42 4.7841 2.1337 2.9765 3.5842 0.6199 0.5415
H 43 5.0899 2.4033 3.2886 3.7950 0.9408 0.6200
H 44 6.0414 1.4962 1.9464 5.9245 3.3485 2.7754
H 45 6.6124 2.7754 3.8171 5.4905 2.5010 1.4963
C 19 C 20 C 21 H 22 H 23 H 24
------------------------------------------------------------------
C 19 0.0000
C 20 1.8750 0.0000
C 21 1.0850 1.0849 0.0000
H 22 3.5057 4.2035 4.2648 0.0000
H 23 3.9403 4.5847 4.6858 0.4356 0.0000
H 24 3.3931 3.4122 3.8170 1.4140 1.5646 0.0000
H 25 4.0302 3.2917 4.0633 2.8846 2.9792 1.4767
H 26 3.2385 2.5661 3.2796 2.6359 2.8420 1.2869
H 27 5.1295 4.7306 5.3786 2.7844 2.6458 1.8169
H 28 4.6879 4.0692 4.8058 2.9347 2.9130 1.6663
H 29 4.4529 5.2274 5.2649 1.0240 0.6793 2.2293
H 30 5.2819 6.0021 6.0820 1.8204 1.4180 2.8336
H 31 2.9537 4.2212 3.9342 1.3509 1.6590 2.4963
H 32 3.4116 4.3814 4.2863 0.6261 0.8655 1.9811
H 33 5.9884 6.5312 6.7192 2.4828 2.0490 3.1937
H 34 6.3381 6.6534 6.9684 2.8863 2.4599 3.2427
H 35 1.5080 3.1508 2.5774 2.5165 2.9339 3.0093
H 36 2.2820 3.7865 3.3276 2.0139 2.3882 2.8562
H 37 5.8721 5.7001 6.2542 2.9613 2.6747 2.4801
H 38 5.9260 5.4731 6.1574 3.4414 3.2373 2.6008
H 39 5.0586 4.6141 5.2814 2.8212 2.7049 1.7852
H 40 3.0263 2.6799 3.2375 2.1268 2.3553 0.8385
H 41 3.3506 2.4638 3.2734 2.9977 3.2025 1.6440
H 42 2.6171 1.5913 2.4150 3.2048 3.5020 2.0678
H 43 2.7754 1.4963 2.4336 3.5545 3.8467 2.3903
H 44 0.6200 2.4336 1.4963 3.7764 4.2107 3.8565
H 45 2.4336 0.6200 1.4962 4.7681 5.1365 3.8829
H 25 H 26 H 27 H 28 H 29 H 30
------------------------------------------------------------------
H 25 0.0000
H 26 0.7971 0.0000
H 27 1.5278 2.1653 0.0000
H 28 0.7846 1.5278 0.7971 0.0000
H 29 3.6041 3.5129 3.0749 3.4560 0.0000
H 30 4.0711 4.1121 3.2418 3.7756 0.8294 0.0000
H 31 3.9300 3.4659 4.1001 4.1454 1.8232 2.5979
H 32 3.4574 3.1294 3.4085 3.5518 1.0879 1.9061
H 33 4.2101 4.4079 3.1006 3.7640 1.6106 0.8637
H 34 3.9911 4.3335 2.6771 3.4236 2.2067 1.6106
H 35 4.1328 3.4433 4.8215 4.6052 3.2969 4.1108
H 36 4.1678 3.5759 4.6019 4.5179 2.6385 3.4250
H 37 2.5979 3.1630 1.0878 1.8848 2.8727 2.7530
H 38 2.2036 2.9109 0.7967 1.4196 3.5602 3.5581
H 39 1.3883 2.0481 0.1546 0.6451 3.1585 3.3553
H 40 1.0966 0.5206 2.1454 1.6650 3.0318 3.6676
H 41 0.8309 0.3620 2.3275 1.6143 3.8722 4.4611
H 42 1.7009 0.9933 3.1540 2.4780 4.1802 4.8666
H 43 1.8497 1.2332 3.3510 2.6343 4.5255 5.2033
H 44 4.6025 3.8176 5.6331 5.2346 4.6598 5.4863
H 45 3.5588 2.9028 5.0532 4.3434 5.7899 6.5498
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 0.7982 0.0000
H 33 3.4277 2.6951 0.0000
H 34 4.0124 3.2340 0.8295 0.0000
H 35 1.5715 2.2090 4.9016 5.3924 0.0000
H 36 0.8296 1.5715 4.2478 4.8053 0.7982 0.0000
H 37 4.3078 3.5326 2.3548 1.7483 5.3204 4.9499
H 38 4.7838 4.0533 3.2231 2.6212 5.5931 5.3351
H 39 4.1219 3.4470 3.2376 2.8273 4.7944 4.6000
H 40 2.9537 2.6097 4.0253 4.0277 3.0364 3.1031
H 41 3.8021 3.4862 4.7333 4.6246 3.6903 3.8738
H 42 3.7068 3.5753 5.2612 5.2615 3.2390 3.5888
H 43 4.0485 3.9269 5.5792 5.5528 3.5181 3.9048
H 44 3.0108 3.5834 6.2391 6.6532 1.4482 2.2429
H 45 4.8364 4.9745 7.0449 7.1215 3.7621 4.4060
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 0.8768 0.0000
H 39 1.2400 0.8768 0.0000
H 40 3.0373 2.9329 2.0566 0.0000
H 41 3.3685 3.0308 2.1966 0.8768 0.0000
H 42 4.1553 3.8851 3.0325 1.2399 0.8768 0.0000
H 43 4.3815 4.0530 3.2212 1.5541 1.0248 0.3518
H 44 6.3188 6.4292 5.5715 3.5697 3.9482 3.2329
H 45 6.0657 5.7621 4.9263 3.1030 2.7324 1.9107
H 43 H 44 H 45
---------------------------------
H 43 0.0000
H 44 3.3954 0.0000
H 45 1.7091 2.9537 0.0000
ATOMIC CHARGES
O 1 -0.2968201585
O 2 -0.2879176307
C 3 -0.0331235963
C 4 -0.0254318348
C 5 -0.0253201334
C 6 0.0292769549
C 7 0.0107537417
C 8 -0.0479880773
C 9 -0.0403533177
C 10 -0.0423645870
C 11 -0.0459125058
C 12 0.1394711290
C 13 0.0066670372
C 14 -0.0560096441
C 15 -0.0302421024
C 16 -0.0525647186
C 17 -0.0520678779
C 18 -0.0702286876
C 19 -0.0148860235
C 20 -0.0180415550
C 21 0.1786978856
H 22 0.0306834758
H 23 0.0312944667
H 24 0.0314871808
H 25 0.0268656746
H 26 0.0268656746
H 27 0.0274727728
H 28 0.0274727728
H 29 0.0272290470
H 30 0.0272290470
H 31 0.0271138955
H 32 0.0271138955
H 33 0.0341805683
H 34 0.0341805683
H 35 0.0310451900
H 36 0.0310451900
H 37 0.0239176148
H 38 0.0239176148
H 39 0.0239176148
H 40 0.0241191314
H 41 0.0241191314
H 42 0.0241191314
H 43 0.0581891942
H 44 0.0655494256
H 45 0.0652774240
BOND ANGLES
5 3 4 C3 C3 C3 120.001
3 4 6 C3 C3 C3 120.001
3 4 10 C3 C3 C3 132.144
3 4 23 C3 C3 HC 66.072
11 3 4 C3 C3 C3 119.121
3 4 6 C3 C3 C3 120.001
3 4 10 C3 C3 C3 132.144
3 4 23 C3 C3 HC 66.072
22 3 4 HC C3 C3 59.563
3 4 6 C3 C3 C3 120.001
3 4 10 C3 C3 C3 132.144
3 4 23 C3 C3 HC 66.072
4 3 5 C3 C3 C3 120.001
3 5 7 C3 C3 C3 120.883
3 5 8 C3 C3 C3 119.998
3 5 24 C3 C3 HC 59.995
11 3 5 C3 C3 C3 120.878
3 5 7 C3 C3 C3 120.883
3 5 8 C3 C3 C3 119.998
3 5 24 C3 C3 HC 59.995
22 3 5 HC C3 C3 179.565
3 5 7 C3 C3 C3 120.883
3 5 8 C3 C3 C3 119.998
3 5 24 C3 C3 HC 59.995
4 3 11 C3 C3 C3 119.121
3 11 15 C3 C3 C3 119.565
3 11 31 C3 C3 HC 160.285
3 11 32 C3 C3 HC 80.154
5 3 11 C3 C3 C3 120.878
3 11 15 C3 C3 C3 119.565
3 11 31 C3 C3 HC 160.285
3 11 32 C3 C3 HC 80.154
22 3 11 HC C3 C3 59.557
3 11 15 C3 C3 C3 119.565
3 11 31 C3 C3 HC 160.285
3 11 32 C3 C3 HC 80.154
4 3 22 C3 C3 HC 59.563
5 3 22 C3 C3 HC 179.565
11 3 22 C3 C3 HC 59.557
10 4 6 C3 C3 C3 107.855
4 6 9 C3 C3 C3 120.001
4 6 12 C3 C3 C2 107.850
4 6 16 C3 C3 C3 179.974
23 4 6 HC C3 C3 173.927
4 6 9 C3 C3 C3 120.001
4 6 12 C3 C3 C2 107.850
4 6 16 C3 C3 C3 179.974
6 4 10 C3 C3 C3 107.855
4 10 13 C3 C3 C3 108.092
4 10 29 C3 C3 HC 83.974
4 10 30 C3 C3 HC 167.941
23 4 10 HC C3 C3 66.072
4 10 13 C3 C3 C3 108.092
4 10 29 C3 C3 HC 83.974
4 10 30 C3 C3 HC 167.941
6 4 23 C3 C3 HC 173.927
10 4 23 C3 C3 HC 66.072
8 5 7 C3 C3 C3 119.119
5 7 14 C3 C3 C2 119.559
5 7 17 C3 C3 C3 60.440
5 7 18 C3 C3 C2 119.554
24 5 7 HC C3 C3 179.122
5 7 14 C3 C3 C2 119.559
5 7 17 C3 C3 C3 60.440
5 7 18 C3 C3 C2 119.554
7 5 8 C3 C3 C3 119.119
5 8 9 C3 C3 C3 119.998
5 8 25 C3 C3 HC 160.004
5 8 26 C3 C3 HC 79.997
24 5 8 HC C3 C3 60.003
5 8 9 C3 C3 C3 119.998
5 8 25 C3 C3 HC 160.004
5 8 26 C3 C3 HC 79.997
7 5 24 C3 C3 HC 179.122
8 5 24 C3 C3 HC 60.003
12 6 9 C2 C3 C3 132.149
6 9 27 C3 C3 HC 80.000
6 9 28 C3 C3 HC 160.009
16 6 9 C3 C3 C3 59.999
6 9 27 C3 C3 HC 80.000
6 9 28 C3 C3 HC 160.009
9 6 12 C3 C3 C2 132.149
6 12 13 C3 C2 C3 108.101
16 6 12 C3 C3 C2 72.150
6 12 13 C3 C2 C3 108.101
9 6 16 C3 C3 C3 59.999
6 16 37 C3 C3 HC 90.000
6 16 38 C3 C3 HC 179.974
6 16 39 C3 C3 HC 90.000
12 6 16 C2 C3 C3 72.150
6 16 37 C3 C3 HC 90.000
6 16 38 C3 C3 HC 179.974
6 16 39 C3 C3 HC 90.000
17 7 14 C3 C3 C2 179.974
7 14 15 C3 C2 C3 119.559
7 14 19 C3 C2 C2 120.881
18 7 14 C2 C3 C2 120.887
7 14 15 C3 C2 C3 119.559
7 14 19 C3 C2 C2 120.881
14 7 17 C2 C3 C3 179.974
7 17 40 C3 C3 HC 89.998
7 17 41 C3 C3 HC 179.974
7 17 42 C3 C3 HC 90.002
18 7 17 C2 C3 C3 59.114
7 17 40 C3 C3 HC 89.998
7 17 41 C3 C3 HC 179.974
7 17 42 C3 C3 HC 90.002
14 7 18 C2 C3 C2 120.887
7 18 20 C3 C2 C2 119.554
7 18 43 C3 C2 HC 120.227
17 7 18 C3 C3 C2 59.114
7 18 20 C3 C2 C2 119.554
7 18 43 C3 C2 HC 120.227
25 8 9 HC C3 C3 79.998
8 9 27 C3 C3 HC 159.999
8 9 28 C3 C3 HC 79.990
26 8 9 HC C3 C3 160.005
8 9 27 C3 C3 HC 159.999
8 9 28 C3 C3 HC 79.990
9 8 25 C3 C3 HC 79.998
26 8 25 HC C3 HC 80.007
9 8 26 C3 C3 HC 160.005
25 8 26 HC C3 HC 80.007
28 9 27 HC C3 HC 80.009
27 9 28 HC C3 HC 80.009
29 10 13 HC C3 C3 167.934
10 13 33 C3 C3 HC 83.961
10 13 34 C3 C3 HC 167.927
30 10 13 HC C3 C3 83.967
10 13 33 C3 C3 HC 83.961
10 13 34 C3 C3 HC 167.927
13 10 29 C3 C3 HC 167.934
30 10 29 HC C3 HC 83.967
13 10 30 C3 C3 HC 83.967
29 10 30 HC C3 HC 83.967
31 11 15 HC C3 C3 80.150
11 15 35 C3 C3 HC 160.295
11 15 36 C3 C3 HC 80.155
32 11 15 HC C3 C3 160.281
11 15 35 C3 C3 HC 160.295
11 15 36 C3 C3 HC 80.155
15 11 31 C3 C3 HC 80.150
32 11 31 HC C3 HC 80.131
15 11 32 C3 C3 HC 160.281
31 11 32 HC C3 HC 80.131
34 13 33 HC C3 HC 83.966
33 13 34 HC C3 HC 83.966
19 14 15 C2 C2 C3 119.560
14 15 35 C2 C3 HC 80.148
14 15 36 C2 C3 HC 160.288
15 14 19 C3 C2 C2 119.560
14 19 21 C2 C2 C2 119.558
14 19 44 C2 C2 HC 120.219
36 15 35 HC C3 HC 80.140
35 15 36 HC C3 HC 80.140
38 16 37 HC C3 HC 90.000
39 16 37 HC C3 HC 179.974
37 16 38 HC C3 HC 90.000
39 16 38 HC C3 HC 90.000
37 16 39 HC C3 HC 179.974
38 16 39 HC C3 HC 90.000
41 17 40 HC C3 HC 90.000
42 17 40 HC C3 HC 179.974
40 17 41 HC C3 HC 90.000
42 17 41 HC C3 HC 90.000
40 17 42 HC C3 HC 179.974
41 17 42 HC C3 HC 90.000
43 18 20 HC C2 C2 120.218
18 20 21 C2 C2 C2 119.557
18 20 45 C2 C2 HC 120.217
20 18 43 C2 C2 HC 120.218
44 19 21 HC C2 C2 120.223
21 19 44 C2 C2 HC 120.223
45 20 21 HC C2 C2 120.226
21 20 45 C2 C2 HC 120.226
TORSION ANGLES
5 3 4 6 0.026
5 3 4 10 179.974
5 3 4 23 179.974
11 3 4 6 179.974
11 3 4 10 0.026
11 3 4 23 0.026
22 3 4 6 179.974
22 3 4 10 0.026
22 3 4 23 0.026
4 3 5 7 179.974
4 3 5 8 0.026
4 3 5 24 0.026
11 3 5 7 0.026
11 3 5 8 179.974
11 3 5 24 179.974
22 3 5 7 179.974
22 3 5 8 0.026
22 3 5 24 0.026
4 3 11 15 179.974
4 3 11 31 0.026
4 3 11 32 0.026
5 3 11 15 0.026
5 3 11 31 179.974
5 3 11 32 179.974
22 3 11 15 179.974
22 3 11 31 0.026
22 3 11 32 0.026
3 4 6 9 0.026
3 4 6 12 179.974
3 4 6 16 180.000
10 4 6 9 179.974
10 4 6 12 0.026
10 4 6 16 180.000
23 4 6 9 179.974
23 4 6 12 0.026
23 4 6 16 180.000
3 4 10 13 179.974
3 4 10 29 0.026
3 4 10 30 0.026
6 4 10 13 0.026
6 4 10 29 179.974
6 4 10 30 179.974
23 4 10 13 179.974
23 4 10 29 0.026
23 4 10 30 0.026
3 5 7 14 0.026
3 5 7 17 179.974
3 5 7 18 179.974
8 5 7 14 179.974
8 5 7 17 0.026
8 5 7 18 0.026
24 5 7 14 179.974
24 5 7 17 0.026
24 5 7 18 0.026
3 5 8 9 0.026
3 5 8 25 179.974
3 5 8 26 179.974
7 5 8 9 179.974
7 5 8 25 0.026
7 5 8 26 0.026
24 5 8 9 0.026
24 5 8 25 179.974
24 5 8 26 179.974
4 6 9 8 0.026
4 6 9 27 179.974
4 6 9 28 179.974
12 6 9 8 179.974
12 6 9 27 0.026
12 6 9 28 0.026
16 6 9 8 179.974
16 6 9 27 0.026
16 6 9 28 0.026
4 6 12 1 179.974
4 6 12 13 0.026
9 6 12 1 0.026
9 6 12 13 179.974
16 6 12 1 0.026
16 6 12 13 179.974
4 6 16 37 180.000
4 6 16 38 180.000
4 6 16 39 180.000
9 6 16 37 179.974
9 6 16 38 180.000
9 6 16 39 0.026
12 6 16 37 0.026
12 6 16 38 180.000
12 6 16 39 179.974
5 7 14 15 0.026
5 7 14 19 179.974
17 7 14 15 0.026
17 7 14 19 179.974
18 7 14 15 179.974
18 7 14 19 0.026
5 7 17 40 0.026
5 7 17 41 0.026
5 7 17 42 179.974
14 7 17 40 0.026
14 7 17 41 0.026
14 7 17 42 179.974
18 7 17 40 179.974
18 7 17 41 179.974
18 7 17 42 0.026
5 7 18 20 179.974
5 7 18 43 0.026
14 7 18 20 0.026
14 7 18 43 179.974
17 7 18 20 179.974
17 7 18 43 0.026
5 8 9 6 0.026
5 8 9 27 179.974
5 8 9 28 179.974
25 8 9 6 179.974
25 8 9 27 0.026
25 8 9 28 0.026
26 8 9 6 179.974
26 8 9 27 0.026
26 8 9 28 0.026
4 10 13 12 0.026
4 10 13 33 179.974
4 10 13 34 179.974
29 10 13 12 179.974
29 10 13 33 0.026
29 10 13 34 0.026
30 10 13 12 179.974
30 10 13 33 0.026
30 10 13 34 0.026
3 11 15 14 0.026
3 11 15 35 179.974
3 11 15 36 179.974
31 11 15 14 179.974
31 11 15 35 0.026
31 11 15 36 0.026
32 11 15 14 179.974
32 11 15 35 0.026
32 11 15 36 0.026
1 12 13 10 179.974
1 12 13 33 0.026
1 12 13 34 0.026
6 12 13 10 0.026
6 12 13 33 179.974
6 12 13 34 179.974
7 14 15 11 0.026
7 14 15 35 179.974
7 14 15 36 179.974
19 14 15 11 179.974
19 14 15 35 0.026
19 14 15 36 0.026
7 14 19 21 0.026
7 14 19 44 179.974
15 14 19 21 179.974
15 14 19 44 0.026
7 18 20 21 0.026
7 18 20 45 179.974
43 18 20 21 179.974
43 18 20 45 0.026
14 19 21 2 179.974
14 19 21 20 0.026
44 19 21 2 0.026
44 19 21 20 179.974
18 20 21 2 179.974
18 20 21 19 0.026
45 20 21 2 0.026
45 20 21 19 179.974
CHIRAL ATOMS
C 3 is chiral: counterclockwise
C 4 is chiral: counterclockwise
C 5 is chiral: counterclockwise
C 6 is chiral: counterclockwise
C 7 is chiral: counterclockwise
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