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Products Information


ID: AN-15094
CAS:78287-27-1
Supplier:AN PharmaTech Co Ltd

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SMILES:O1Cc2c([C@@](O)(CC)C1=O)cc1n(Cc3c1nc1c(c3CC)cccc1)c2=O	127584
FORMULA: C22H20N2O4
MASS: 376.4052
EXACT MASS: 376.1423071
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      N   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.4627     0.0000 
   O   3    3.0488     4.5080     0.0000 
   O   4    1.7702     1.5548     4.6483     0.0000 
   N   5    3.5321     3.9370     1.7320     4.6528     0.0000 
   N   6    5.3904     4.4720     4.3634     5.7961     2.6315     0.0000 
   C   7    3.6766     3.4186     2.6457     4.4272     1.0000     1.8470 
   C   8    1.8001     1.0000     3.5081     1.7701     3.0416     4.0445 
   C   9    2.0693     1.9731     2.6458     2.7150     2.0000     3.3317 
   C  10    4.4872     4.8838     2.1709     5.6467     0.9941     2.5936 
   C  11    5.0886     5.0217     3.1209     6.0138     1.6095     1.7655 
   C  12    1.8001     2.7760     1.7320     3.0692     1.7320     3.8228 
   C  13    4.6704     4.2089     3.3393     5.3469     1.6118     1.0354 
   C  14    3.0692     2.4256     3.0000     3.5301     1.7321     2.3451 
   C  15    2.7087     3.6755     1.0000     4.0692     1.0000     3.5392 
   C  16    6.1240     5.9602     4.0151     7.0196     2.6287     2.0571 
   C  17    2.8001     1.0000     4.0905     2.4407     3.1957     3.4723 
   C  18    1.0416     2.9816     2.0073     2.7151     2.6799     4.8609 
   C  19    1.0416     1.4468     3.6691     0.9999     3.6766     5.0395 
   C  20    6.7053     6.1685     4.9068     7.3866     3.3610     1.7895 
   C  21    6.6740     6.7857     4.2031     7.7353     3.1469     3.0570 
   C  22    6.3803     5.4986     5.0543     6.8315     3.3620     1.0355 
   C  23    3.4083     2.0000     3.8913     3.3906     2.6316     2.4729 
   C  24    7.7739     7.2227     5.8399     8.4615     4.3791     2.7830 
   C  25    7.6676     7.6823     5.1844     8.6902     4.1369     3.6666 
   C  26    7.1859     5.9997     6.0947     7.4342     4.3810     1.8269 
   C  27    8.4635     7.6306     6.7690     8.9741     5.2128     3.1782 
   C  28    8.1977     7.0771     6.8812     8.5037     5.2136     2.8075 
   H  29    4.3120     5.0269     1.6830     5.6268     1.1149     3.1968 
   H  30    5.0506     5.5026     2.5112     6.2564     1.6056     2.8736 
   H  31    3.4191     2.2680     3.6200     3.5799     2.2901     2.2238 
   H  32    3.3903     1.2648     4.6450     2.8153     3.6097     3.4370 
   H  33    2.7638     0.4681     4.5023     2.0191     3.7550     4.0654 
   H  34    1.1172     3.4214     2.2078     2.8870     3.1852     5.4608 
   H  35    1.6387     3.5263     1.4431     3.3351     2.4379     4.8390 
   H  36    6.1283     6.3884     3.5895     7.2593     2.6244     3.0071 
   H  37    6.8814     7.1849     4.2231     8.0483     3.4034     3.6444 
   H  38    2.9976     2.0939     3.2735     3.2816     2.0907     2.5254 
   H  39    3.8681     2.6200     3.8937     3.9920     2.4274     1.8534 
   H  40    3.8751     2.0938     4.5098     3.6046     3.2015     2.5732 
   H  41    3.0498     0.6199     4.8426     2.1335     4.0597     4.2091 
   H  42    8.0369     7.6474     5.9038     8.8283     4.5634     3.2722 
   H  43    7.7582     7.9603     5.1132     8.8839     4.2584     4.1347 
   H  44    8.2843     8.2501     5.7959     9.2869     4.7527     4.1218 
   H  45    7.6264     7.4458     5.3272     8.5372     4.1063     3.2497 
   H  46    7.1205     5.7405     6.2972     7.2218     4.5661     1.9362 
   H  47    9.0700     8.2491     7.3040     9.5939     5.7834     3.7981 
   H  48    8.6760     7.4294     7.4676     8.8919     5.7845     3.3051 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6799     0.0000 
   C   9    1.7321     1.0416     0.0000 
   C  10    1.6117     4.0180     2.9792     0.0000 
   C  11    1.6095     4.2827     3.3000     0.9941     0.0000 
   C  12    2.0000     1.7761     1.0001     2.6955     3.3000     0.0000 
   C  13    0.9942     3.5797     2.6957     1.6095     0.9941     2.9793 
   C  14    1.0001     1.7603     1.0000     2.5576     2.5962     1.7321 
   C  15    1.7320     2.6903     1.7321     1.8227     2.5962     1.0000 
   C  16    2.5937     5.2723     4.3128     1.8471     1.0355     4.3339 
   C  17    2.5344     1.0000     1.4467     4.0822     4.1088     2.4255 
   C  18    3.0415     2.0694     1.7760     3.5796     4.2827     1.0416 
   C  19    3.5321     1.0416     1.8001     4.6703     5.0886     2.0693 
   C  20    3.0378     5.6166     4.7527     2.7494     1.7895     4.9654 
   C  21    3.3694     6.0274     5.0226     2.1941     1.7648     4.8761 
   C  22    2.7494     5.0781     4.3374     3.0378     2.0571     4.7494 
   C  23    1.7774     1.7320     1.5142     3.3880     3.2477     2.4616 
   C  24    4.1132     6.6915     5.8310     3.6695     2.7751     6.0214 
   C  25    4.2870     6.9633     5.9752     3.1932     2.6806     5.8683 
   C  26    3.6696     5.7325     5.1175     4.1133     3.1355     5.6495 
   C  27    4.7908     7.2186     6.4484     4.6058     3.6534     6.7678 
   C  28    4.6059     6.7905     6.1360     4.7908     3.7974     6.6044 
   H  29    1.9965     4.1013     3.0651     0.6199     1.6056     2.5790 
   H  30    2.1922     4.6374     3.5980     0.6200     1.1149     3.2738 
   H  31    1.4158     1.8547     1.4158     3.0271     2.8922     2.2901 
   H  32    2.8323     1.5968     2.0221     4.4313     4.3289     3.0162 
   H  33    3.1421     1.0812     1.8796     4.6672     4.7250     2.7858 
   H  34    3.6295     2.5786     2.3901     4.0287     4.7947     1.6387 
   H  35    2.9920     2.5712     2.0634     3.2440     4.0417     1.1173 
   H  36    2.9777     5.5842     4.5606     1.6426     1.4418     4.3381 
   H  37    3.7721     6.3800     5.3544     2.4125     2.2118     5.1013 
   H  38    1.3580     1.5201     0.9764     2.9256     2.9385     1.8655 
   H  39    1.4628     2.2901     1.8497     3.0442     2.7612     2.6784 
   H  40    2.2898     2.1114     2.0979     3.8944     3.6373     3.0673 
   H  41    3.4061     1.4157     2.2142     4.9557     4.9697     3.1277 
   H  42    4.4248     7.0611     6.1564     3.7586     2.9595     6.2567 
   H  43    4.5425     7.1905     6.1770     3.2760     2.9409     5.9712 
   H  44    4.8723     7.5517     6.5728     3.8128     3.2732     6.4846 
   H  45    4.1100     6.7853     5.8325     3.2294     2.5478     5.8298 
   H  46    3.7586     5.5721     5.0566     4.4248     3.4816     5.6826 
   H  47    5.3947     7.8379     7.0619     5.1340     4.2039     7.3631 
   H  48    5.1341     7.2086     6.6078     5.3947     4.4006     7.1249 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.8228     0.0000 
   C  15    2.5577     2.0000     0.0000 
   C  16    1.7655     3.5457     3.5969     0.0000 
   C  17    3.2505     1.5372     3.1532     5.0129     0.0000 
   C  18    4.0180     2.6902     1.7603     5.3081     2.9736     0.0000 
   C  19    4.4873     2.7087     3.0693     6.1084     1.9732     1.8001 
   C  20    2.0571     3.8568     4.3600     1.0355     5.1786     5.9853 
   C  21    2.6734     4.3606     4.0144     1.0000     5.8716     5.7732 
   C  22    1.7894     3.3636     4.3361     1.7894     4.4986     5.7909 
   C  23    2.3273     0.9179     2.8941     4.0907     0.9999     3.2854 
   C  24    3.1354     4.9326     5.3709     1.8268     6.2280     7.0320 
   C  25    3.4974     5.2606     5.0143     1.7321     6.7423     6.7727 
   C  26    2.7751     4.1187     5.3309     2.7830     5.0173     6.6868 
   C  27    3.7973     5.4915     6.2128     2.8075     6.6315     7.8002 
   C  28    3.6534     5.1428     6.1954     3.1782     6.0928     7.6459 
   H  29    2.1907     2.8394     1.6048     2.3712     4.3096     3.3383 
   H  30    1.9925     3.1607     2.3524     1.6169     4.6915     4.1104 
   H  31    1.9873     0.6200     2.6200     3.7527     1.2798     3.1851 
   H  32    3.4023     1.8844     3.6835     5.1612     0.6200     3.5935 
   H  33    3.8704     2.1422     3.6116     5.6329     0.6200     3.1490 
   H  34    4.5939     3.3101     2.2140     5.8072     3.5263     0.6200 
   H  35    3.9200     2.8477     1.4462     5.0419     3.4010     0.6201 
   H  36    2.4256     3.9778     3.4444     1.0813     5.5097     5.2045 
   H  37    3.1746     4.7720     4.1810     1.5967     6.3018     5.9355 
   H  38    2.1197     0.3680     2.2779     3.8663     1.1766     2.7458 
   H  39    1.7967     0.9510     2.8998     3.5401     1.6200     3.6068 
   H  40    2.6663     1.5228     3.5117     4.3917     1.1765     3.8495 
   H  41    4.0873     2.4108     3.9461     5.8528     0.8744     3.4787 
   H  42    3.4815     5.3026     5.5325     1.9362     6.6616     7.2414 
   H  43    3.8413     5.5358     5.0641     2.1114     7.0483     6.8213 
   H  44    4.0483     5.8349     5.6341     2.2901     7.2988     7.3924 
   H  45    3.2369     5.0468     5.0408     1.5201     6.4814     6.7807 
   H  46    2.9595     4.0604     5.4710     3.2722     4.7834     6.7052 
   H  47    4.4005     6.1085     6.7826     3.3050     7.2501     8.3919 
   H  48    4.2039     5.6089     6.7575     3.7981     6.4610     8.1646 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    6.5427     0.0000 
   C  21    6.7862     1.7648     0.0000 
   C  22    6.0670     1.0355     2.7046     0.0000 
   C  23    2.7736     4.1936     4.9906     3.4987     0.0000 
   C  24    7.6212     1.0785     2.0722     1.8390     5.2355     0.0000 
   C  25    7.7531     2.0214     1.0001     3.0566     5.8224     1.7631 
   C  26    6.7580     1.8390     3.6037     1.0786     4.0436     2.1426 
   C  27    8.1996     1.8639     3.1503     2.1427     5.6327     1.0785 
   C  28    7.8094     2.1427     3.7816     1.8640     5.1146     1.8640 
   H  29    4.6315     3.3248     2.5278     3.6562     3.7249     4.1961 
   H  30    5.2754     2.6236     1.7004     3.1183     3.9676     3.4196 
   H  31    2.8837     3.9009     4.6409     3.2584     0.3631     4.9553 
   H  32    2.5054     5.2038     6.0702     4.4292     1.0812     6.2200 
   H  33    1.7988     5.7883     6.4887     5.0845     1.5968     6.8323 
   H  34    2.0980     6.5278     6.2089     6.3755     3.8939     7.5613 
   H  35    2.4124     5.7972     5.4167     5.7094     3.5635     6.8156 
   H  36    6.2943     2.0650     0.6200     2.8683     4.6800     2.5882 
   H  37    7.0788     2.3771     0.6200     3.3246     5.4591     2.5677 
   H  38    2.5207     4.1201     4.7030     3.5582     0.6199     5.1897 
   H  39    3.3248     3.5869     4.4696     2.8786     0.6201     4.6216 
   H  40    3.1307     4.3549     5.3352     3.5481     0.6201     5.3532 
   H  41    2.0539     5.9586     6.7292     5.2134     1.7733     6.9886 
   H  42    7.9558     1.4902     1.8616     2.3924     5.6807     0.6200 
   H  43    7.9243     2.5804     1.1767     3.6083     6.1637     2.3824 
   H  44    8.3563     2.3859     1.6201     3.4065     6.3624     1.8379 
   H  45    7.6285     1.5107     1.1767     2.5367     5.5298     1.1444 
   H  46    6.6106     2.3924     4.1459     1.4903     3.8484     2.7626 
   H  47    8.8170     2.4226     3.5148     2.7627     6.2516     1.4903 
   H  48    8.2387     2.7627     4.3888     2.4227     5.5040     2.4226 

              C  25      C  26      C  27      C  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    3.7399     0.0000 
   C  27    2.7690     1.8640     0.0000 
   C  28    3.6254     1.0786     1.0786     0.0000 
   H  29    3.5180     4.7325     5.1665     5.3948     0.0000 
   H  30    2.6945     4.1919     4.4236     4.7463     0.8294     0.0000 
   H  31    5.4847     3.8778     5.4004     4.9369     3.3745     3.6049 
   H  32    6.8912     4.8216     6.5251     5.8995     4.7214     5.0234 
   H  33    7.3622     5.5539     7.2081     6.6322     4.8629     5.2808 
   H  34    7.2084     7.2876     8.3583     8.2350     3.7176     4.5210 
   H  35    6.4156     6.6606     7.6424     7.5734     2.9196     3.7255 
   H  36    1.5968     3.8600     3.6538     4.1808     1.9215     1.1017 
   H  37    1.0813     4.2156     3.6402     4.3449     2.6077     1.8308 
   H  38    5.5893     4.2434     5.6985     5.2895     3.2015     3.5280 
   H  39    5.2667     3.4474     5.0135     4.5128     3.4593     3.5860 
   H  40    6.1098     3.9324     5.6346     5.0108     4.2743     4.4504 
   H  41    7.5847     5.6227     7.3192     6.7007     5.1712     5.5656 
   H  42    1.2883     2.7627     1.4902     2.4227     4.2279     3.4143 
   H  43    0.6200     4.3404     3.3757     4.2452     3.4988     2.7116 
   H  44    0.6200     3.9511     2.6967     3.6648     4.1342     3.3125 
   H  45    0.6200     3.1468     2.1697     3.0056     3.6442     2.8171 
   H  46    4.3397     0.6200     2.4227     1.4903     5.0432     4.5757 
   H  47    2.9760     2.4226     0.6200     1.4903     5.6761     4.9080 
   H  48    4.1835     1.4903     1.4903     0.6200     6.0019     5.3628 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    1.4389     0.0000 
   H  33    1.8955     0.7972     0.0000 
   H  34    3.8023     4.1449     3.6416     0.0000 
   H  35    3.4058     4.0147     3.6491     0.7983     0.0000 
   H  36    4.3213     5.7601     6.1196     5.6225     4.8273     0.0000 
   H  37    5.1026     6.5402     6.9132     6.3250     5.5268     0.7971 
   H  38    0.4397     1.5201     1.7880     3.3628     2.9777     4.3333 
   H  39    0.4500     1.6310     2.2129     4.2260     3.7954     4.2029 
   H  40    0.9161     0.8923     1.6343     4.4482     4.1593     5.0790 
   H  41    2.1003     0.8012     0.3422     3.9595     3.9864     6.3785 
   H  42    5.3823     6.6941     7.2736     7.7433     6.9767     2.4502 
   H  43    5.8154     7.2421     7.6654     7.2163     6.4183     1.6344 
   H  44    6.0319     7.4223     7.9188     7.8282     7.0351     2.2128 
   H  45    5.2071     6.5802     7.1004     7.2537     6.4726     1.7881 
   H  46    3.7341     4.5204     5.2827     7.3172     6.7363     4.3532 
   H  47    6.0203     7.1378     7.8252     8.9435     8.2187     4.0625 
   H  48    5.3555     6.2192     6.9751     8.7611     8.1171     4.7981 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    5.1258     0.0000 
   H  39    4.9660     0.8768     0.0000 
   H  40    5.8395     1.2400     0.8769     0.0000 
   H  41    7.1690     2.0482     2.3717     1.6921     0.0000 
   H  42    2.2454     5.5831     5.0762     5.8428     7.4478     0.0000 
   H  43    0.8924     5.8793     5.6346     6.4950     7.9055     1.8871 
   H  44    1.6309     6.1563     5.7925     6.6204     8.1316     1.2428 
   H  45    1.5201     5.3556     4.9493     5.7657     7.3024     0.7257 
   H  46    4.7634     4.1325     3.2878     3.6484     5.3174     3.3826 
   H  47    3.9437     6.3178     5.6327     6.2466     7.9332     1.7027 
   H  48    4.9433     5.7289     4.9192     5.3419     7.0176     2.9426 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.8768     0.0000 
   H  45    1.2400     0.8768     0.0000 
   H  46    4.9338     4.5669     3.7540     0.0000 
   H  47    3.5484     2.7737     2.4272     2.9426     0.0000 
   H  48    4.8012     4.1731     3.5665     1.7027     1.7027     0.0000 




ATOMIC CHARGES
   O   1   -0.4574520612
   O   2   -0.3732209351
   O   3   -0.2672425733
   O   4   -0.2471780586
   N   5   -0.3018982552
   N   6   -0.2448700646
   C   7    0.0713084076
   C   8    0.1876529288
   C   9    0.0082227204
   C  10    0.0541099380
   C  11    0.0034809503
   C  12    0.0606392572
   C  13    0.0931980238
   C  14   -0.0290149832
   C  15    0.2588764580
   C  16   -0.0314955256
   C  17   -0.0120509607
   C  18    0.1229958957
   C  19    0.3440758917
   C  20    0.0039055847
   C  21   -0.0295203808
   C  22    0.0719978723
   C  23   -0.0618181576
   C  24   -0.0522943752
   C  25   -0.0612361608
   C  26   -0.0357087190
   C  27   -0.0610652117
   C  28   -0.0597168834
   H  29    0.0543099898
   H  30    0.0543099898
   H  31    0.0642655292
   H  32    0.0299049673
   H  33    0.0299049673
   H  34    0.0750459510
   H  35    0.0750459510
   H  36    0.0310796177
   H  37    0.0310796177
   H  38    0.0230884269
   H  39    0.0230884269
   H  40    0.0230884269
   H  41    0.2113377978
   H  42    0.0624174214
   H  43    0.0232877947
   H  44    0.0232877947
   H  45    0.0232877947
   H  46    0.0638885795
   H  47    0.0617775447
   H  48    0.0618227884


BOND ANGLES
  18    1   19   C3   O3   C2    119.561
   8    2   41   C3   O3   HO    120.008
   7    5   10  Car  Nar   C3    107.849
   7    5   15  Car  Nar  Car    120.001
  10    5   15   C3  Nar  Car    132.150
  13    6   22  Car  Nar  Car    119.553
   5    7   13  Nar  Car  Car    107.853
   5    7   14  Nar  Car  Car    120.001
  13    7   14  Car  Car  Car    132.145
   2    8    9   O3   C3  Car    150.221
   2    8   17   O3   C3   C3     60.002
   2    8   19   O3   C3   C2     90.225
   9    8   17  Car   C3   C3     90.219
   9    8   19  Car   C3   C2    119.554
  17    8   19   C3   C3   C2    150.227
   8    9   12   C3  Car  Car    120.888
   8    9   14   C3  Car  Car    119.114
  12    9   14  Car  Car  Car    119.998
   5   10   11  Nar   C3  Car    108.101
   5   10   29  Nar   C3   HC     83.966
   5   10   30  Nar   C3   HC    167.934
  11   10   29  Car   C3   HC    167.933
  11   10   30  Car   C3   HC     83.964
  29   10   30   HC   C3   HC     83.968
  10   11   13   C3  Car  Car    108.101
  10   11   16   C3  Car  Car    131.020
  13   11   16  Car  Car  Car    120.879
   9   12   15  Car  Car  Car    120.001
   9   12   18  Car  Car   C3    120.878
  15   12   18  Car  Car   C3    119.121
   6   13    7  Nar  Car  Car    131.015
   6   13   11  Nar  Car  Car    120.890
   7   13   11  Car  Car  Car    108.095
   7   14    9  Car  Car  Car    119.998
   7   14   31  Car  Car   HC    120.000
   9   14   31  Car  Car   HC    120.002
   3   15    5   O2  Car  Nar    120.001
   3   15   12   O2  Car  Car    119.999
   5   15   12  Nar  Car  Car    120.001
  11   16   20  Car  Car  Car    119.561
  11   16   21  Car  Car   C3    120.216
  20   16   21  Car  Car   C3    120.223
   8   17   23   C3   C3   C3    120.001
   8   17   32   C3   C3   HC    159.997
   8   17   33   C3   C3   HC     79.988
  23   17   32   C3   C3   HC     80.003
  23   17   33   C3   C3   HC    160.011
  32   17   33   HC   C3   HC     80.009
   1   18   12   O3   C3  Car    119.560
   1   18   34   O3   C3   HC     80.146
   1   18   35   O3   C3   HC    160.295
  12   18   34  Car   C3   HC    160.294
  12   18   35  Car   C3   HC     80.145
  34   18   35   HC   C3   HC     80.149
   1   19    4   O3   C2   O2    120.224
   1   19    8   O3   C2   C3    119.559
   4   19    8   O2   C2   C3    120.218
  16   20   22  Car  Car  Car    119.554
  16   20   24  Car  Car  Car    119.562
  22   20   24  Car  Car  Car    120.884
  16   21   25  Car   C3   C3    119.997
  16   21   36  Car   C3   HC     80.006
  16   21   37  Car   C3   HC    160.009
  25   21   36   C3   C3   HC    159.997
  25   21   37   C3   C3   HC     79.994
  36   21   37   HC   C3   HC     80.003
   6   22   20  Nar  Car  Car    119.562
   6   22   26  Nar  Car  Car    119.558
  20   22   26  Car  Car  Car    120.879
  17   23   38   C3   C3   HC     90.010
  17   23   39   C3   C3   HC    179.974
  17   23   40   C3   C3   HC     89.993
  38   23   39   HC   C3   HC     89.997
  38   23   40   HC   C3   HC    179.974
  39   23   40   HC   C3   HC     90.000
  20   24   27  Car  Car  Car    119.564
  20   24   42  Car  Car   HC    120.223
  27   24   42  Car  Car   HC    120.212
  21   25   43   C3   C3   HC     89.999
  21   25   44   C3   C3   HC    179.974
  21   25   45   C3   C3   HC     90.001
  43   25   44   HC   C3   HC     90.000
  43   25   45   HC   C3   HC    179.974
  44   25   45   HC   C3   HC     90.000
  22   26   28  Car  Car  Car    119.561
  22   26   46  Car  Car   HC    120.220
  28   26   46  Car  Car   HC    120.219
  24   27   28  Car  Car  Car    119.556
  24   27   47  Car  Car   HC    120.228
  28   27   47  Car  Car   HC    120.216
  26   28   27  Car  Car  Car    119.555
  26   28   48  Car  Car   HC    120.225
  27   28   48  Car  Car   HC    120.220


TORSION ANGLES
  19    1   18   12      0.026
  19    1   18   34    179.974
  19    1   18   35    179.974
  18    1   19    4    179.974
  18    1   19    8      0.026
   9    8    2   41      0.026
  17    8    2   41      0.026
  19    8    2   41    179.974
  10    5    7   13      0.026
  10    5    7   14    179.974
  15    5    7   13    179.974
  15    5    7   14      0.026
   7    5   10   11      0.026
   7    5   10   29    179.974
   7    5   10   30    179.974
  15    5   10   11    179.974
  15    5   10   29      0.026
  15    5   10   30      0.026
   7    5   15    3    179.974
   7    5   15   12      0.026
  10    5   15    3      0.026
  10    5   15   12    179.974
  22    6   13    7    179.974
  22    6   13   11      0.026
  13    6   22   20      0.026
  13    6   22   26    179.974
   5    7   13    6    179.974
   5    7   13   11      0.026
  14    7   13    6      0.026
  14    7   13   11    179.974
   5    7   14    9      0.026
   5    7   14   31    179.974
  13    7   14    9    179.974
  13    7   14   31      0.026
   2    8    9   12    179.974
   2    8    9   14      0.026
  17    8    9   12    179.974
  17    8    9   14      0.026
  19    8    9   12      0.026
  19    8    9   14    179.974
   2    8   17   23    179.974
   2    8   17   32      0.026
   2    8   17   33      0.026
   9    8   17   23      0.026
   9    8   17   32    179.974
   9    8   17   33    179.974
  19    8   17   23    179.974
  19    8   17   32      0.026
  19    8   17   33      0.026
   2    8   19    1    179.974
   2    8   19    4      0.026
   9    8   19    1      0.026
   9    8   19    4    179.974
  17    8   19    1    179.974
  17    8   19    4      0.026
   8    9   12   15    179.974
   8    9   12   18      0.026
  14    9   12   15      0.026
  14    9   12   18    179.974
   8    9   14    7    179.974
   8    9   14   31      0.026
  12    9   14    7      0.026
  12    9   14   31    179.974
   5   10   11   13      0.026
   5   10   11   16    179.974
  29   10   11   13    179.974
  29   10   11   16      0.026
  30   10   11   13    179.974
  30   10   11   16      0.026
  10   11   13    6    179.974
  10   11   13    7      0.026
  16   11   13    6      0.026
  16   11   13    7    179.974
  10   11   16   20    179.974
  10   11   16   21      0.026
  13   11   16   20      0.026
  13   11   16   21    179.974
   9   12   15    3    179.974
   9   12   15    5      0.026
  18   12   15    3      0.026
  18   12   15    5    179.974
   9   12   18    1      0.026
   9   12   18   34    179.974
   9   12   18   35    179.974
  15   12   18    1    179.974
  15   12   18   34      0.026
  15   12   18   35      0.026
  11   16   20   22      0.026
  11   16   20   24    179.974
  21   16   20   22    179.974
  21   16   20   24      0.026
  11   16   21   25    179.974
  11   16   21   36      0.026
  11   16   21   37      0.026
  20   16   21   25      0.026
  20   16   21   36    179.974
  20   16   21   37    179.974
   8   17   23   38      0.026
   8   17   23   39    179.974
   8   17   23   40    179.974
  32   17   23   38    179.974
  32   17   23   39      0.026
  32   17   23   40      0.026
  33   17   23   38    179.974
  33   17   23   39      0.026
  33   17   23   40      0.026
  16   20   22    6      0.026
  16   20   22   26    179.974
  24   20   22    6    179.974
  24   20   22   26      0.026
  16   20   24   27    179.974
  16   20   24   42      0.026
  22   20   24   27      0.026
  22   20   24   42    179.974
  16   21   25   43    179.974
  16   21   25   44    179.974
  16   21   25   45      0.026
  36   21   25   43      0.026
  36   21   25   44      0.026
  36   21   25   45    179.974
  37   21   25   43      0.026
  37   21   25   44      0.026
  37   21   25   45    179.974
   6   22   26   28    179.974
   6   22   26   46      0.026
  20   22   26   28      0.026
  20   22   26   46    179.974
  20   24   27   28      0.026
  20   24   27   47    179.974
  42   24   27   28    179.974
  42   24   27   47      0.026
  22   26   28   27      0.026
  22   26   28   48    179.974
  46   26   28   27    179.974
  46   26   28   48      0.026
  24   27   28   26      0.026
  24   27   28   48    179.974
  47   27   28   26    179.974
  47   27   28   48      0.026


CHIRAL ATOMS
  47   27   28   48      0.026