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4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide ID: AN-3554
CAS:859212-16-1
Supplier:AN PharmaTech Co Ltd

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SMILES:FC(F)(F)c1c(CN2C[C@@H](N(C)C)CC2)ccc(c1)C(=O)Nc1cc(Nc2nc(ccn2)c2cncnc2)c(cc1)C	11387605
FORMULA: C30H31F3N8O
MASS: 576.6153
EXACT MASS: 576.2572923
INTERATOMIC DISTANCES

              F   1      F   2      F   3      O   4      N   5      N   6
              ------------------------------------------------------------------
   F   1    0.0000 
   F   2    1.4142     0.0000 
   F   3    1.4142     2.0000     0.0000 
   O   4    4.3589     2.9671     4.3813     0.0000 
   N   5    3.6056     3.8982     2.1918     5.2915     0.0000 
   N   6    5.8521     6.4136     4.5202     7.8112     2.5876     0.0000 
   N   7    5.2915     4.0664     4.8439     1.7320     5.0000     7.2701 
   N   8    7.2111     5.7972     7.3751     3.0000     8.1853    10.6165 
   N   9    8.5440     7.1515     8.8801     4.5826     9.8489    12.3142 
   N  10    8.8881     7.4749     8.9512     4.5826     9.5393    11.8523 
   N  11   10.1488     8.8852    10.8190     6.9282    12.1655    14.7216 
   N  12   11.5326    10.2086    12.0741     7.9373    13.2288    15.7320 
   C  13    5.0522     5.4966     3.6729     6.8112     1.6181     1.0000 
   C  14    5.2207     5.4049     3.8065     6.2821     1.6180     1.7820 
   C  15    4.0883     4.6423     2.7393     6.2695     1.0000     1.7820 
   C  16    4.4177     4.4646     3.0202     5.3007     1.0000     2.5875 
   C  17    2.6458     2.9094     1.2393     4.5826     1.0000     3.5201 
   C  18    2.6458     2.3942     1.5060     3.6055     1.7320     4.3154 
   C  19    6.7640     7.2247     5.3985     8.3612     3.3318     1.0000 
   C  20    5.8708     6.6328     4.6546     8.3512     3.0609     1.0001 
   C  21    2.0000     1.4142     1.4142     2.9999     2.6458     5.2268 
   C  22    3.6056     3.1197     2.5036     3.4641     2.0000     4.3771 
   C  23    2.6457     1.5060     2.3942     2.0000     3.4641     6.0457 
   C  24    4.0000     3.1623     3.1623     2.6457     3.0000     5.3284 
   C  25    1.0000     1.0000     1.0000     3.6055     3.0000     5.4574 
   C  26    3.6055     2.5036     3.1196     1.7320     3.6055     6.0899 
   C  27    4.3589     3.0880     4.0576     1.0000     4.5826     7.0227 
   C  28    6.0827     4.7753     5.7616     2.0000     6.0000     8.2515 
   C  29    6.0828     4.6981     5.9940     1.7321     6.5575     8.9322 
   C  30    7.0000     5.7274     6.5723     3.0000     6.5574     8.6384 
   C  31    7.0000     5.5982     6.9757     2.6458     7.5498     9.9003 
   C  32    7.8102     6.4296     7.6590     3.4641     8.0000    10.2250 
   C  33    7.8102     6.4863     7.4785     3.6056     7.5499     9.6362 
   C  34    8.7178     7.3217     8.6251     4.3589     9.0000    11.2153 
   C  35    8.1853     6.7731     8.3740     4.0000     9.1651    11.5733 
   C  36    9.5394     8.1493     9.8787     5.5678    10.8166    13.2616 
   C  37   10.1489     8.7413    10.3725     6.0000    11.1355    13.5058 
   C  38    9.8489     8.4347     9.9427     5.5678    10.5357    12.8340 
   C  39   10.0000     8.6417    10.4556     6.2450    11.5325    14.0202 
   C  40    9.5393     8.2267    10.1153     6.0828    11.3578    13.8935 
   C  41   10.9999     9.6409    11.4477     7.2111    12.4899    14.9598 
   C  42   11.1355     9.8598    11.7807     7.8103    13.0767    15.6192 
   H  43    5.6287     6.0005     4.2347     7.1179     2.1027     0.9063 
   H  44    5.8032     6.0219     4.3902     6.8603     2.1990     1.5350 
   H  45    5.5314     5.5669     4.1272     6.1385     2.0014     2.2972 
   H  46    3.5599     4.2384     2.2709     6.1167     1.1202     2.2972 
   H  47    4.3698     5.0660     3.1002     6.8444     1.6117     1.5351 
   H  48    4.8846     4.7867     3.5159     5.2713     1.6116     2.8881 
   H  49    4.0680     3.9655     2.7193     4.6806     1.1202     3.1853 
   H  50    2.0259     2.3919     0.6220     4.3998     1.5967     4.0268 
   H  51    2.6201     3.1743     1.2465     5.1245     1.0813     3.2752 
   H  52    7.0240     7.5837     5.6969     8.8686     3.7285     1.1766 
   H  53    7.3408     7.7497     5.9622     8.7423     3.8517     1.6200 
   H  54    6.5525     6.9027     5.1576     7.8699     3.0114     1.1766 
   H  55    5.2545     6.0423     4.0554     7.8554     2.5917     1.1766 
   H  56    5.9670     6.8388     4.8408     8.7267     3.4684     1.6200 
   H  57    6.4878     7.2282     5.2586     8.8625     3.5763     1.1767 
   H  58    4.0601     3.6974     2.8388     4.0130     1.7732     3.9233 
   H  59    2.6008     1.2564     2.6814     1.7732     4.0130     6.6005 
   H  60    4.6200     3.7556     3.7556     2.8291     3.3533     5.5090 
   H  61    5.4428     4.3144     4.8368     2.2900     4.7206     6.8723 
   H  62    5.5843     4.1828     5.5993     1.2347     6.3470     8.7952 
   H  63    7.1151     5.9061     6.5671     3.3533     6.3470     8.3064 
   H  64    8.3704     7.0637     7.9845     4.2101     7.9350     9.9264 
   H  65    6.7959     5.3881     7.0580     2.7431     8.0177    10.5015 
   H  66    8.9821     7.6048     8.7964     4.6403     9.0213    11.1499 
   H  67    9.2900     7.8878     9.2276     4.9340     9.6199    11.8300 
   H  68    8.4905     7.0817     8.4956     4.1517     9.0213    11.3143 
   H  69   10.7603     9.3542    10.9921     6.6200    11.7483    14.1086 
   H  70   10.2988     8.8864    10.3286     5.9770    10.8150    13.0533 
   H  71    8.9221     7.6143     9.5116     5.5286    10.7872    13.3331 
   H  72   11.3227     9.9454    11.7054     7.4070    12.6532    15.0869 
   H  73   11.5353    10.2871    12.2287     8.3334    13.5795    16.1330 

              N   7      N   8      N   9      N  10      N  11      N  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    3.4641     0.0000 
   N   9    5.1962     1.7321     0.0000 
   N  10    4.5826     1.7320     1.7321     0.0000 
   N  11    7.9372     4.5826     2.9999     4.5826     0.0000 
   N  12    8.6603     5.1962     3.4641     4.5826     1.7321     0.0000 
   C  13    6.2962     9.6233    11.3177    10.8784    13.7231    14.7328 
   C  14    5.5662     8.9712    10.6881    10.1366    13.2086    14.1328 
   C  15    5.9954     9.1801    10.8370    10.5393    13.1136    14.2046 
   C  16    4.6833     8.0410     9.7479     9.2658    12.2289    13.1813 
   C  17    4.5826     7.5498     9.1652     9.0000    11.3578    12.4900 
   C  18    3.6056     6.5575     8.1854     8.0000    10.4403    11.5326 
   C  19    7.6358    11.0559    12.7749    12.1898    15.2894    16.2212 
   C  20    7.9762    11.2380    12.9086    12.5501    15.2016    16.2882 
   C  21    3.4641     6.0000     7.5498     7.5498     9.6436    10.8166 
   C  22    3.0000     6.2450     7.9373     7.5498    10.3923    11.3579 
   C  23    2.6457     5.0000     6.5575     6.5574     8.7177     9.8489 
   C  24    2.0000     5.2915     7.0000     6.5574     9.5393    10.4403 
   C  25    4.3589     6.5574     8.0000     8.1853     9.8488    11.1355 
   C  26    1.7320     4.5826     6.2450     6.0000     8.6602     9.6437 
   C  27    1.0000     3.6055     5.2915     5.0000     7.8102     8.7178 
   C  28    1.0000     2.6458     4.3590     3.6055     7.2111     7.8103 
   C  29    1.7321     1.7320     3.4641     2.9999     6.2449     6.9282 
   C  30    1.7320     3.0000     4.5826     3.4641     7.5498     7.9373 
   C  31    2.6458     1.0000     2.6458     2.0000     5.5677     6.0828 
   C  32    3.0000     1.7320     3.0000     1.7320     6.0000     6.2450 
   C  33    2.6458     2.6457     4.0000     2.6457     6.9999     7.2111 
   C  34    4.0000     2.0000     2.6458     1.0000     5.5677     5.5678 
   C  35    4.3589     1.0000     1.0001     1.0000     4.0000     4.3590 
   C  36    6.0828     2.6458     1.0000     2.0000     2.6457     2.6458 
   C  37    6.2450     3.0000     1.7320     1.7321     3.4641     3.0000 
   C  38    5.5678     2.6458     2.0000     1.0001     4.3589     4.0000 
   C  39    6.9282     3.4641     1.7320     3.0000     1.7320     1.7321 
   C  40    7.0000     3.6055     2.0000     3.6056     1.0000     2.0000 
   C  41    7.8102     4.3589     2.6457     3.6055     2.0000     1.0001 
   C  42    8.7178     5.2915     3.6055     5.0001     1.0001     1.0000 
   H  43    6.4630     9.8527    11.5641    11.0377    14.0454    15.0011 
   H  44    6.0699     9.5010    11.2242    10.6189    13.7809    14.6768 
   H  45    5.2690     8.7141    10.4414     9.8032    13.0395    13.8995 
   H  46    6.0167     9.0765    10.6992    10.5004    12.8755    14.0234 
   H  47    6.6113     9.7731    11.4200    11.1480    13.6549    14.7723 
   H  48    4.4593     7.8842     9.6072     9.0219    12.1793    13.0604 
   H  49    4.1009     7.4328     9.1357     8.6815    11.6088    12.5654 
   H  50    4.6340     7.3968     8.9629     8.9133    11.0379    12.2300 
   H  51    5.1957     8.1090     9.7024     9.5849    11.8229    12.9961 
   H  52    8.2020    11.6050    13.3183    12.7670    15.7942    16.7565 
   H  53    7.9176    11.3640    13.0908    12.4349    15.6631    16.5475 
   H  54    7.0787    10.5147    12.2388    11.6171    14.7933    15.6920 
   H  55    7.5712    10.7737    12.4277    12.1268    14.6699    15.7860 
   H  56    8.4437    11.6497    13.3014    13.0025    15.5240    16.6538 
   H  57    8.4074    11.7167    13.4008    12.9892    15.7397    16.7982 
   H  58    3.3533     6.7055     8.4158     7.9350    10.9336    11.8552 
   H  59    2.8292     4.7206     6.1988     6.3470     8.2283     9.4184 
   H  60    1.7732     5.2100     6.9386     6.3469     9.5918    10.3992 
   H  61    0.6200     4.0130     5.7415     5.0104     8.5255     9.2024 
   H  62    1.8397     1.8396     3.5191     3.3532     6.1256     6.9559 
   H  63    1.8397     3.6200     5.1928     4.0130     8.1660     8.5255 
   H  64    3.1408     3.1407     4.3433     2.8291     7.3296     7.4070 
   H  65    3.5191     0.6200     1.8397     2.2901     4.4186     5.2331 
   H  66    4.0477     2.5558     3.2567     1.5678     6.1504     6.0625 
   H  67    4.6200     2.3716     2.6009     0.8743     5.3763     5.2005 
   H  68    4.0478     1.4956     2.0404     0.5572     4.9941     5.1006 
   H  69    6.8428     3.6200     2.2900     2.2901     3.5191     2.7431 
   H  70    5.8194     3.1408     2.6200     1.4158     4.8707     4.3433 
   H  71    6.5242     3.2070     1.7732     3.4849     1.4157     2.6200 
   H  72    7.8743     4.4726     2.8291     3.4849     2.6200     1.4158 
   H  73    9.2900     5.8809     4.2100     5.6200     1.4158     1.4158 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    0.9999     1.6180     0.0000 
   C  16    1.6180     1.0000     1.6180     0.0000 
   C  17    2.5876     2.5876     1.7820     1.7820     0.0000 
   C  18    3.3317     3.0608     2.6767     2.0886     1.0000     0.0000 
   C  19    1.7320     2.0886     2.6766     3.0608     4.3155     5.0064 
   C  20    1.7321     2.6767     2.0886     3.3318     3.8543     4.7650 
   C  21    4.2636     4.0554     3.5129     3.0884     1.7321     1.0001 
   C  22    3.3805     2.8220     2.9963     1.8366     1.7320     1.0000 
   C  23    5.0580     4.7031     4.3966     3.7047     2.6458     1.7321 
   C  24    4.3397     3.6928     3.9959     2.7496     2.6458     1.7321 
   C  25    4.5663     4.5663     3.6780     3.6779     2.0000     1.7321 
   C  26    5.0902     4.5513     4.5982     3.5687     3.0000     2.0000 
   C  27    6.0262     5.4210     5.5796     4.4634     4.0000     3.0000 
   C  28    7.2833     6.5311     6.9953     5.6674     5.5677     4.5826 
   C  29    7.9452     7.2618     7.5572     6.3479     6.0000     5.0001 
   C  30    7.7055     6.8739     7.5331     6.0935     6.2450     5.2915 
   C  31    8.9180     8.2101     8.5498     7.3132     7.0000     6.0000 
   C  32    9.2659     8.4853     8.9952     7.6481     7.5499     6.5575 
   C  33    8.7052     7.8692     8.5286     7.0935     7.2111     6.2450 
   C  34   10.2597     9.4696     9.9951     8.6417     8.5440     7.5499 
   C  35   10.5836     9.9073    10.1619     8.9913     8.5440     7.5498 
   C  36   12.2677    11.6149    11.8080    10.6868    10.1489     9.1652 
   C  37   12.5229    11.8111    12.1343    10.9187    10.5357     9.5394 
   C  38   11.8636    11.1097    11.5355    10.2490    10.0000     9.0001 
   C  39   13.0220    12.4090    12.5142    11.4622    10.8166     9.8489 
   C  40   12.8936    12.3446    12.3203    11.3741    10.5830     9.6437 
   C  41   13.9634    13.3288    13.4756    12.3923    11.7898    10.8166 
   C  42   14.6195    14.0762    14.0341    13.1048    12.2882    11.3579 
   H  43    0.6200     0.9063     1.6153     1.8210     3.0990     3.7515 
   H  44    1.1202     0.6200     2.0013     1.6116     3.1853     3.6807 
   H  45    1.6116     0.6200     2.1989     1.1202     2.8881     3.1768 
   H  46    1.6116     2.1989     0.6201     2.0014     1.5351     2.5190 
   H  47    1.1202     2.0014     0.6201     2.1989     2.2973     3.2403 
   H  48    2.0014     1.1202     2.1989     0.6200     2.2972     2.3947 
   H  49    2.1990     1.6117     2.0014     0.6201     1.5351     1.5713 
   H  50    3.1347     3.2016     2.2510     2.3986     0.6200     1.0813 
   H  51    2.4337     2.6729     1.4935     2.0509     0.6200     1.5967 
   H  52    2.1115     2.6369     2.9584     3.5762     4.6828     5.4408 
   H  53    2.2900     2.4702     3.2622     3.4684     4.8468     5.4828 
   H  54    1.5200     1.5937     2.5190     2.5916     4.0108     4.6146 
   H  55    1.5200     2.5190     1.5937     3.0114     3.3121     4.2534 
   H  56    2.2901     3.2622     2.4702     3.8517     4.1698     5.1225 
   H  57    2.1115     2.9585     2.6369     3.7284     4.4170     5.2998 
   H  58    2.9435     2.2803     2.7191     1.3374     1.8397     1.4158 
   H  59    5.6210     5.3039     4.9156     4.3079     3.1408     2.2901 
   H  60    4.5454     3.7935     4.3262     2.9277     3.1408     2.2901 
   H  61    5.9177     5.1341     5.7010     4.2999     4.4187     3.4849 
   H  62    7.7992     7.1770     7.3410     6.2301     5.7153     4.7207 
   H  63    7.3994     6.5289     7.3009     5.8040     6.1257     5.2100 
   H  64    9.0182     8.1484     8.8998     7.4195     7.6541     6.7056 
   H  65    9.5031     8.9027     9.0030     7.9483     7.3256     6.3470 
   H  66   10.2129     9.3859    10.0078     8.5983     8.6289     7.6458 
   H  67   10.8764    10.0814    10.6150     9.2585     9.1610     8.1660 
   H  68   10.3435     9.5927    10.0208     8.7291     8.5036     7.5041 
   H  69   13.1277    12.4074    12.7475    11.5212    11.1537    10.1570 
   H  70   12.0952    11.3092    11.8125    10.4773    10.3240     9.3255 
   H  71   12.3337    11.8041    11.7440    10.8278     9.9993     9.0678 
   H  72   14.0948    13.4265    13.6456    12.5076    11.9885    11.0047 
   H  73   15.1341    14.6100    14.5289    13.6333    12.7736    11.8552 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.7321     0.0000 
   C  21    5.9655     5.5851     0.0000 
   C  22    4.8972     5.0069     1.7321     0.0000 
   C  23    6.7103     6.4840     1.0000     2.0000     0.0000 
   C  24    5.7814     5.9933     2.0000     1.0001     1.7320     0.0000 
   C  25    6.2984     5.6418     1.0000     2.6458     1.7320     3.0000 
   C  26    6.6292     6.6638     1.7320     1.7321     1.0000     1.0000 
   C  27    7.5091     7.6326     2.6457     2.6458     1.7320     1.7320 
   C  28    8.5876     8.9704     4.3589     4.0000     3.4641     2.9999 
   C  29    9.3419     9.5894     4.5826     4.5826     3.6056     3.6055 
   C  30    8.8693     9.4251     5.1961     4.5826     4.3589     3.6055 
   C  31   10.2816    10.5739     5.5677     5.5678     4.5826     4.5826 
   C  32   10.5180    10.9622     6.2450     6.0000     5.2915     5.0000 
   C  33    9.8543    10.4251     6.0828     5.5678     5.1962     4.5826 
   C  34   11.4921    11.9591     7.2111     7.0000     6.2450     6.0000 
   C  35   11.9864    12.2124     6.9999     7.2111     6.0000     6.2449 
   C  36   13.6981    13.8737     8.5440     8.8882     7.5498     7.9372 
   C  37   13.8765    14.1719     9.0000     9.1652     8.0000     8.1853 
   C  38   13.1543    13.5410     8.5440     8.5441     7.5499     7.5498 
   C  39   14.4969    14.5934     9.1651     9.6437     8.1853     8.7177 
   C  40   14.4306    14.4084     8.8881     9.5394     7.9372     8.6602 
   C  41   15.4143    15.5504    10.1488    10.5830     9.1651     9.6436 
   C  42   16.1619    16.1227    10.5830    11.2695     9.6437    10.3923 
   H  43    1.2582     1.8700     4.7177     3.6552     5.4522     4.5641 
   H  44    1.5713     2.5191     4.6754     3.4115     5.3161     4.2474 
   H  45    2.3948     3.2404     4.1747     2.7401     4.7095     3.5014 
   H  46    3.2403     2.3948     3.2323     3.0386     4.1757     4.0277 
   H  47    2.5190     1.5714     4.0225     3.6114     4.9399     4.6114 
   H  48    3.1769     3.7317     3.3786     1.8741     3.8565     2.6401 
   H  49    3.6808     3.8802     2.5633     1.2165     3.1118     2.1431 
   H  50    4.8667     4.2586     1.4157     2.0296     2.4060     2.8114 
   H  51    4.1544     3.4639     2.1829     2.3451     3.1512     3.2657 
   H  52    0.6200     1.5201     6.3742     5.4083     7.1627     6.3186 
   H  53    0.6200     2.2901     6.4590     5.2893     7.1616     6.1276 
   H  54    0.6200     2.1115     5.5959     4.4140     6.2866     5.2624 
   H  55    2.1114     0.6200     5.0344     4.5781     5.9554     5.5750 
   H  56    2.2901     0.6200     5.8820     5.4531     6.8155     6.4490 
   H  57    1.5201     0.6200     6.1489     5.4724     7.0276     6.4441 
   H  58    4.3684     4.6294     2.2901     0.6200     2.6200     1.4158 
   H  59    7.2922     6.9949     1.4157     2.6200     0.6200     2.2900 
   H  60    5.8633     6.2457     2.6200     1.4158     2.2901     0.6200 
   H  61    7.1796     7.6238     3.5191     2.7431     2.8292     1.7732 
   H  62    9.2653     9.4019     4.2029     4.4187     3.2069     3.4849 
   H  63    8.4797     9.1288     5.2330     4.4187     4.4726     3.4849 
   H  64   10.0886    10.7468     6.6018     5.9770     5.7415     5.0104 
   H  65   10.9913    11.0784     5.7152     6.1257     4.7206     5.2100 
   H  66   11.3742    11.9284     7.3845     7.0274     6.4445     6.0319 
   H  67   12.0982    12.5774     7.8143     7.6200     6.8428     6.6199 
   H  68   11.6419    12.0217     7.0878     7.0274     6.1022     6.0319 
   H  69   14.4684    14.7815     9.6199     9.7747     8.6200     8.7922 
   H  70   13.3307    13.7901     8.9210     8.8162     7.9350     7.8169 
   H  71   13.8872    13.8326     8.2972     8.9914     7.3542     8.1292 
   H  72   15.5053    15.7088    10.3790    10.7175     9.3863     9.7592 
   H  73   16.6930    16.6170    11.0591    11.7968    10.1333    10.9336 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    2.6457     0.0000 
   C  27    3.4641     1.0000     0.0000 
   C  28    5.1961     2.6457     1.7320     0.0000 
   C  29    5.2915     3.0000     2.0000     1.0001     0.0000 
   C  30    6.0827     3.4641     2.6457     1.0000     1.7321     0.0000 
   C  31    6.2450     4.0000     3.0000     1.7321     1.0000     2.0000 
   C  32    7.0000     4.5826     3.6056     2.0000     1.7320     1.7321 
   C  33    6.9282     4.3589     3.4641     1.7321     2.0000     1.0001 
   C  34    7.9372     5.5677     4.5826     3.0000     2.6457     2.6458 
   C  35    7.5498     5.5677     4.5826     3.4641     2.6457     3.6055 
   C  36    9.0000     7.2111     6.2450     5.1962     4.3589     5.2915 
   C  37    9.5394     7.5498     6.5575     5.2915     4.5826     5.1962 
   C  38    9.1651     7.0000     6.0000     4.5826     4.0000     4.3590 
   C  39    9.5393     7.9372     7.0000     6.0828     5.1961     6.2450 
   C  40    9.1651     7.8102     6.9282     6.2450     5.2915     6.5575 
   C  41   10.5356     8.8881     7.9372     6.9282     6.0827     7.0000 
   C  42   10.8166     9.5394     8.6603     7.9373     7.0000     8.1854 
   H  43    5.0960     5.3864     6.2835     7.4323     8.1501     7.7799 
   H  44    5.1738     5.1334     5.9794     7.0175     7.7818     7.3031 
   H  45    4.7971     4.4266     5.2294     6.2059     6.9892     6.4752 
   H  46    3.2497     4.5082     5.5057     7.0135     7.5028     7.6208 
   H  47    4.0789     5.1908     6.1779     7.6113     8.1616     8.1531 
   H  48    4.0788     3.5567     4.3712     5.4169     6.1663     5.7550 
   H  49    3.2496     2.9486     3.8479     5.0922     5.7474     5.5625 
   H  50    1.4332     2.9562     3.9400     5.5909     5.9240     6.3410 
   H  51    2.1943     3.5889     4.5875     6.1774     6.5861     6.8637 
   H  52    6.6320     7.1380     8.0390     9.1622     9.8982     9.4654 
   H  53    6.8413     7.0145     7.8596     8.8464     9.6393     9.0650 
   H  54    6.0103     6.1409     6.9941     8.0197     8.7940     8.2767 
   H  55    5.0476     6.1914     7.1732     8.5699     9.1487     9.0725 
   H  56    5.8396     7.0673     8.0498     9.4418    10.0253     9.9320 
   H  57    6.2410     7.1587     8.1133     9.3948    10.0491     9.8042 
   H  58    3.1408     2.2901     3.1408     4.3433     5.0105     4.8212 
   H  59    1.8396     1.4158     1.8397     3.5191     3.4849     4.4726 
   H  60    3.6200     1.4158     1.8396     2.7430     3.4849     3.2069 
   H  61    4.4726     1.8397     1.4158     1.4157     2.2901     1.8396 
   H  62    4.8399     2.7431     1.7733     1.4158     0.6200     2.2901 
   H  63    6.1648     3.5191     2.8292     1.4158     2.2901     0.6200 
   H  64    7.4716     4.8708     4.0131     2.2901     2.6200     1.4158 
   H  65    6.1987     4.4186     3.4849     2.8292     1.8396     3.3533 
   H  66    8.1612     5.6972     4.7390     3.0634     2.9083     2.5121 
   H  67    8.5255     6.1809     5.1927     3.6200     3.2379     3.2380 
   H  68    7.7565     5.5055     4.5067     3.0634     2.5121     2.9083 
   H  69   10.1569     8.1660     7.1725     5.8809     5.1927     5.7415 
   H  70    9.5825     7.3297     6.3328     4.8213     4.3433     4.4727 
   H  71    8.5571     7.2598     6.3988     5.8142     4.8399     6.1988 
   H  72   10.8149     9.0478     8.0774     6.9559     6.1647     6.9386 
   H  73   11.2554    10.0650     9.2024     8.5255     7.5792     8.7923 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    1.0000     0.0000 
   C  33    1.7320     1.0000     0.0000 
   C  34    1.7320     1.0000     1.7320     0.0000 
   C  35    1.7320     2.0000     2.9999     1.7320     0.0000 
   C  36    3.4641     3.6055     4.5826     3.0000     1.7321     0.0000 
   C  37    3.6055     3.4641     4.3589     2.6458     2.0000     1.0000 
   C  38    3.0000     2.6458     3.4641     1.7321     1.7321     1.7320 
   C  39    4.3589     4.5826     5.5677     4.0000     2.6458     1.0000 
   C  40    4.5826     5.0000     6.0000     4.5826     3.0000     1.7320 
   C  41    5.1961     5.2915     6.2449     4.5826     3.4641     1.7320 
   C  42    6.2450     6.5575     7.5498     6.0000     4.5826     3.0000 
   H  43    9.1045     9.3904     8.7748    10.3754    10.7956    12.4979 
   H  44    8.7154     8.9470     8.2909     9.9222    10.4245    12.1402 
   H  45    7.9120     8.1250     7.4620     9.0976     9.6274    11.3479 
   H  46    8.5018     9.0093     8.6062    10.0078    10.0683    11.6817 
   H  47    9.1561     9.6113     9.1486    10.6112    10.7580    12.3951 
   H  48    7.1050     7.3660     6.7512     8.3496     8.8101    10.5241 
   H  49    6.7190     7.0821     6.5616     8.0789     8.3880    10.0784 
   H  50    6.9194     7.5384     7.2797     8.5213     8.3962     9.9558 
   H  51    7.5856     8.1542     7.8279     9.1464     9.1061    10.6912 
   H  52   10.8466    11.1038    10.4532    12.0818    12.5439    14.2496 
   H  53   10.5587    10.7425    10.0372    11.7034    12.2764    13.9978 
   H  54    9.7233     9.9364     9.2581    10.9059    11.4353    13.1527 
   H  55   10.1400    10.5682    10.0714    11.5675    11.7555    13.4003 
   H  56   11.0163    11.4392    10.9316    12.4382    12.6320    14.2751 
   H  57   11.0255    11.3764    10.8029    12.3693    12.6831    14.3583 
   H  58    5.9770     6.3328     5.8193     7.3297     7.6540     9.3512 
   H  59    4.4187     5.2100     5.2330     6.1257     5.7153     7.1976 
   H  60    4.4186     4.7206     4.2029     5.7152     6.1256     7.8437 
   H  61    3.1408     3.3533     2.8292     4.3433     4.8707     6.6018 
   H  62    1.4158     2.2901     2.6200     3.1407     2.8291     4.4726 
   H  63    2.6200     2.2901     1.4158     3.1408     4.2100     5.8809 
   H  64    2.2901     1.4158     0.6200     1.8396     3.3532     4.8212 
   H  65    1.4158     2.2901     3.1407     2.6200     1.4158     2.8292 
   H  66    2.1114     1.1766     1.5200     0.6200     2.3520     3.5505 
   H  67    2.2900     1.6199     2.2900     0.6200     1.8397     2.7431 
   H  68    1.5200     1.1766     2.1114     0.6200     1.1121     2.4825 
   H  69    4.2100     4.0130     4.8707     3.1408     2.6200     1.4158 
   H  70    3.3533     2.8292     3.5191     1.8397     2.2901     2.2901 
   H  71    4.2029     4.7206     5.7153     4.4187     2.7431     1.8397 
   H  72    5.2330     5.2100     6.1256     4.4186     3.5191     1.8396 
   H  73    6.8428     7.1725     8.1660     6.6200     5.1928     3.6200 

              C  37      C  38      C  39      C  40      C  41      C  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    1.0000     0.0000 
   C  39    1.7320     2.6457     0.0000 
   C  40    2.6457     3.4641     1.0000     0.0000 
   C  41    2.0000     2.9999     1.0000     1.7320     0.0000 
   C  42    3.6056     4.5826     2.0000     1.7321     1.7321     0.0000 
   H  43   12.7077    12.0126    13.2808    13.1944    14.2073    14.9247 
   H  44   12.3075    11.5829    12.9497    12.9075    13.8598    14.6396 
   H  45   11.4974    10.7636    12.1700    12.1529    13.0713    13.8846 
   H  46   12.0561    11.4999    12.3517    12.1110    13.3249    13.8119 
   H  47   12.7350    12.1450    13.0889    12.8754    14.0549    14.5835 
   H  48   10.7020     9.9927    11.3329    11.2985    12.2430    13.0306 
   H  49   10.3240     9.6687    10.8478    10.7547    11.7808    12.4851 
   H  50   10.3955     9.9113    10.5807    10.2957    11.5644    11.9843 
   H  51   11.1019    10.5848    11.3365    11.0710    12.3159    12.7651 
   H  52   14.4464    13.7358    15.0359    14.9476    15.9609    16.6773 
   H  53   14.1369    13.3865    14.8187    14.7878    15.7214    16.5199 
   H  54   13.3110    12.5764    13.9647    13.9220    14.8734    15.6541 
   H  55   13.7272    13.1218    14.1004    13.8908    15.0646    15.5990 
   H  56   14.6040    13.9971    14.9712    14.7526    15.9370    16.4576 
   H  57   14.6294    13.9750    15.0957    14.9339    16.0455    16.6530 
   H  58    9.5825     8.9210    10.1333    10.0650    11.0591    11.7968 
   H  59    7.7087     7.3256     7.7823     7.4796     8.7718     9.1698 
   H  60    8.0177     7.3256     8.6685     8.6824     9.5668    10.4108 
   H  61    6.7055     5.9770     7.4715     7.5792     8.3333     9.2900 
   H  62    4.8212     4.3433     5.2330     5.2100     6.1647     6.9386 
   H  63    5.7415     4.8708     6.8428     7.1725     7.5792     8.7923 
   H  64    4.4726     3.5191     5.8193     6.3328     6.4221     7.8169 
   H  65    3.3533     3.1408     3.5191     3.4849     4.4726     5.2101 
   H  66    3.0874     2.1115     4.5475     5.1724     5.0675     6.5443 
   H  67    2.2146     1.2347     3.7289     4.4187     4.2029     5.7153 
   H  68    2.2884     1.5201     3.4769     4.0019     4.1339     5.4719 
   H  69    0.6200     1.4157     1.8397     2.8292     1.7732     3.4849 
   H  70    1.4158     0.6200     3.1407     4.0130     3.3532     5.0104 
   H  71    2.8292     3.5191     1.4158     0.6200     2.2900     2.2901 
   H  72    1.7732     2.7430     1.4158     2.2901     0.6200     2.2901 
   H  73    4.2100     5.1927     2.6200     2.2901     2.2901     0.6200 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.6568     0.0000 
   H  45    1.3910     0.8297     0.0000 
   H  46    2.2303     2.6163     2.7509     0.0000 
   H  47    1.7042     2.2381     2.6163     0.8297     0.0000 
   H  48    2.0265     1.6170     0.8704     2.6163     2.7509     0.0000 
   H  49    2.4398     2.2130     1.6170     2.2381     2.6164     0.8297 
   H  50    3.6739     3.7937     3.5076     1.8684     2.6874     2.8964 
   H  51    3.0093     3.2223     3.0826     1.0716     1.8937     2.6354 
   H  52    1.7554     2.1623     2.9913     3.4651     2.6767     3.7454 
   H  53    1.7492     1.8824     2.6501     3.8395     3.1342     3.4904 
   H  54    0.9238     1.0155     1.8140     3.1242     2.5090     2.6318 
   H  55    1.8580     2.5090     3.1242     1.8140     1.0155     3.4829 
   H  56    2.4819     3.1342     3.8395     2.6500     1.8823     4.2886 
   H  57    2.0762     2.6767     3.4652     2.9913     2.1624     4.0607 
   H  58    3.1483     2.8479     2.1412     2.8835     3.3384     1.2710 
   H  59    6.0352     5.9192     5.3246     4.6480     5.4358     4.4741 
   H  60    4.6919     4.2990     3.5046     4.4314     4.9463     2.6864 
   H  61    6.0384     5.6085     4.7936     5.7812     6.3208     4.0160 
   H  62    8.0480     7.7230     6.9539     7.2392     7.9335     6.1078 
   H  63    7.4309     6.9244     6.0947     7.4363     7.9194     5.4188 
   H  64    9.0499     8.5381     7.7087     9.0112     9.5193     7.0389 
   H  65    9.7684     9.4529     8.6857     8.8598     9.5834     7.8385 
   H  66   10.2919     9.8107     8.9819    10.0588    10.6270     8.2671 
   H  67   10.9875    10.5292     9.7034    10.6270    11.2312     8.9612 
   H  68   10.4950    10.0707     9.2536     9.9951    10.6317     8.4767 
   H  69   13.3056    12.8983    12.0855    12.6731    13.3493    11.2961 
   H  70   12.2150    11.7612    10.9360    11.8061    12.4267    10.1892 
   H  71   12.6462    12.3733    11.6281    11.5242    12.2940    10.7693 
   H  72   14.3140    13.9426    13.1431    13.5213    14.2338    12.3288 
   H  73   15.4513    15.1787    14.4310    14.2911    15.0707    13.5735 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    2.1071     0.0000 
   H  51    1.9701     0.7970     0.0000 
   H  52    4.1942     5.2003     4.4518     0.0000 
   H  53    4.0819     5.4147     4.7237     0.8768     0.0000 
   H  54    3.2053     4.5928     3.9330     1.2400     0.8768     0.0000 
   H  55    3.5102     3.6823     2.8854     2.0379     2.7144     2.3520 
   H  56    4.3708     4.5089     3.7137     1.9722     2.8060     2.7145 
   H  57    4.3081     4.8457     4.0548     1.1121     1.9721     2.0380 
   H  58    0.7493     2.2861     2.3980     4.9028     4.7302     3.8597 
   H  59    3.7216     2.8161     3.5955     7.7308     7.7549     6.8816 
   H  60    2.3673     3.3701     3.7575     6.4289     6.1547     5.3098 
   H  61    3.7469     4.5520     5.0385     7.7589     7.4315     6.6076 
   H  62    5.6169     5.5829     6.2811     9.8030     9.5975     8.7385 
   H  63    5.3069     6.2813     6.7455     9.0841     8.6436     7.8777 
   H  64    6.9127     7.7567     8.2734    10.6955    10.2371     9.4834 
   H  65    7.3324     7.1266     7.8633    11.5238    11.3286    10.4684 
   H  66    8.0563     8.6503     9.2400    11.9730    11.5547    10.7779 
   H  67    8.6972     9.1325     9.7623    12.6898    12.3024    11.5096 
   H  68    8.1487     8.4360     9.0942    12.2210    11.8828    11.0672 
   H  69   10.9288    11.0153    11.7209    15.0413    14.7211    13.8995 
   H  70    9.9103    10.2668    10.9184    13.9211    13.5370    12.7431 
   H  71   10.2078     9.7016    10.4800    14.3972    14.2552    13.3865 
   H  72   11.9020    11.7919    12.5298    16.0629    15.7910    14.9526 
   H  73   13.0133    12.4524    13.2380    17.2016    17.0603    16.1921 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    0.8768     0.0000 
   H  57    1.2400     0.8769     0.0000 
   H  58    4.2528     5.1166     5.0543     0.0000 
   H  59    6.4488     7.2976     7.5523     3.2400     0.0000 
   H  60    5.8722     6.7366     6.6561     1.6200     2.8059     0.0000 
   H  61    7.2519     8.1166     8.0264     3.0000     3.1269     1.3800 
   H  62    8.9345     9.8104     9.8861     4.9004     3.0074     3.4724 
   H  63    8.8079     9.6555     9.4795     4.5826     4.6667     3.0074 
   H  64   10.4190    11.2699    11.0995     6.1810     5.8081     4.5826 
   H  65   10.5924    11.4653    11.5773     6.6237     4.3800     5.2016 
   H  66   11.5627    12.4268    12.3144     7.3104     6.3814     5.6905 
   H  67   12.1871    13.0576    12.9855     7.9481     6.7055     6.3327 
   H  68   11.6055    12.4803    12.4549     7.4010     5.9242     5.8064 
   H  69   14.3400    15.2167    15.2355    10.1859     8.3273     8.6141 
   H  70   13.3905    14.2629    14.2055     9.1611     7.7469     7.5498 
   H  71   13.3095    14.1688    14.3634     9.5271     6.8858     8.1764 
   H  72   15.2382    16.1134    16.1893    11.1707     9.0240     9.6436 
   H  73   16.0857    16.9398    17.1543    12.3328     9.6437    10.9687 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    2.4522     0.0000 
   H  63    1.7320     2.8059     0.0000 
   H  64    3.2380     3.2400     1.6200     0.0000 
   H  65    4.1077     1.7320     3.9665     3.6739     0.0000 
   H  66    4.3107     3.4624     2.9170     1.4244     3.1721     0.0000 
   H  67    4.9591     3.7058     3.7058     2.2900     2.9788     0.8768 
   H  68    4.4626     2.9170     3.4624     2.3470     2.1060     1.2399 
   H  69    7.2919     5.4399     6.2700     4.9339     3.9665     3.5209 
   H  70    6.1810     4.7432     4.9340     3.4641     3.6739     2.0438 
   H  71    7.1151     4.7100     6.8180     6.0953     3.0074     5.0277 
   H  72    8.3704     6.3069     7.4969     6.2449     4.6666     4.8516 
   H  73    9.8680     7.4969     9.4009     8.4364     5.7745     7.1636 

              H  67      H  68      H  69      H  70      H  71      H  72
              ------------------------------------------------------------------
   H  67    0.0000 
   H  68    0.8768     0.0000 
   H  69    2.6458     2.8462     0.0000 
   H  70    1.2347     1.8332     1.6199     0.0000 
   H  71    4.3380     3.8131     3.1269     4.1077     0.0000 
   H  72    3.9755     4.0347     1.3800     2.9999     2.8059     0.0000 
   H  73    6.3328     6.0910     4.0601     5.6083     2.8059     2.8059 

              H  73
              -----------
   H  73    0.0000 



ATOMIC CHARGES
   F   1   -0.1658915361
   F   2   -0.1658915361
   F   3   -0.1658915361
   O   4   -0.2698521083
   N   5   -0.2966155044
   N   6   -0.3041610444
   N   7   -0.2814438129
   N   8   -0.2833259607
   N   9   -0.2141376114
   N  10   -0.2226247033
   N  11   -0.2430544329
   N  12   -0.2430544329
   C  13    0.0237204415
   C  14   -0.0233307595
   C  15    0.0148651614
   C  16    0.0007323256
   C  17    0.0246304708
   C  18   -0.0217101499
   C  19   -0.0127251984
   C  20   -0.0127251984
   C  21    0.0599125984
   C  22   -0.0560948227
   C  23   -0.0376817705
   C  24   -0.0493028347
   C  25    0.4177316423
   C  26    0.0375737194
   C  27    0.2482668311
   C  28    0.0354428511
   C  29   -0.0189506573
   C  30   -0.0401050004
   C  31    0.0382528115
   C  32   -0.0291232284
   C  33   -0.0553305960
   C  34   -0.0379531788
   C  35    0.2199998845
   C  36    0.0789360179
   C  37   -0.0173141405
   C  38    0.0332190059
   C  39    0.0366907994
   C  40    0.0399278218
   C  41    0.0399278218
   C  42    0.1158995662
   H  43    0.0475232374
   H  44    0.0293042936
   H  45    0.0293042936
   H  46    0.0441933035
   H  47    0.0441933035
   H  48    0.0427098956
   H  49    0.0427098956
   H  50    0.0475762256
   H  51    0.0475762256
   H  52    0.0390617884
   H  53    0.0390617884
   H  54    0.0390617884
   H  55    0.0390617884
   H  56    0.0390617884
   H  57    0.0390617884
   H  58    0.0621014514
   H  59    0.0630597390
   H  60    0.0625123451
   H  61    0.1551340125
   H  62    0.0654703597
   H  63    0.0636146718
   H  64    0.0621346241
   H  65    0.1550390995
   H  66    0.0278110079
   H  67    0.0278110079
   H  68    0.0278110079
   H  69    0.0654081271
   H  70    0.0831188834
   H  71    0.0837088789
   H  72    0.0837088789
   H  73    0.1046564846


BOND ANGLES
  15    5   16   C3   N3   C3    107.993
  15    5   17   C3   N3   C3    126.002
  16    5   17   C3   N3   C3    126.005
  13    6   19   C3   N3   C3    120.003
  13    6   20   C3   N3   C3    120.001
  19    6   20   C3   N3   C3    119.997
  27    7   28   C2  Nam  Car    120.001
  27    7   61   C2  Nam   HC    120.002
  28    7   61  Car  Nam   HC    119.998
  31    8   35  Car  Npl  Car    119.999
  31    8   65  Car  Npl   HC    120.001
  35    8   65  Car  Npl   HC    120.001
  35    9   36  Car  Nar  Car    120.001
  35   10   38  Car  Nar  Car    119.998
  40   11   42  Car  Nar  Car    120.001
  41   12   42  Car  Nar  Car    119.998
   6   13   14   N3   C3   C3    125.999
   6   13   15   N3   C3   C3    126.002
   6   13   43   N3   C3   HC     62.998
  14   13   15   C3   C3   C3    107.999
  14   13   43   C3   C3   HC     63.001
  15   13   43   C3   C3   HC    171.000
  13   14   16   C3   C3   C3    108.001
  13   14   44   C3   C3   HC     84.001
  13   14   45   C3   C3   HC    167.999
  16   14   44   C3   C3   HC    167.998
  16   14   45   C3   C3   HC     84.000
  44   14   45   HC   C3   HC     83.998
   5   15   13   N3   C3   C3    108.004
   5   15   46   N3   C3   HC     84.000
   5   15   47   N3   C3   HC    167.992
  13   15   46   C3   C3   HC    167.997
  13   15   47   C3   C3   HC     84.005
  46   15   47   HC   C3   HC     83.992
   5   16   14   N3   C3   C3    108.004
   5   16   48   N3   C3   HC    167.987
   5   16   49   N3   C3   HC     83.996
  14   16   48   C3   C3   HC     84.009
  14   16   49   C3   C3   HC    168.000
  48   16   49   HC   C3   HC     83.991
   5   17   18   N3   C3  Car    119.999
   5   17   50   N3   C3   HC    159.996
   5   17   51   N3   C3   HC     80.006
  18   17   50  Car   C3   HC     80.006
  18   17   51  Car   C3   HC    159.996
  50   17   51   HC   C3   HC     79.990
  17   18   21   C3  Car  Car    120.001
  17   18   22   C3  Car  Car    120.001
  21   18   22  Car  Car  Car    119.998
   6   19   52   N3   C3   HC     90.004
   6   19   53   N3   C3   HC    179.974
   6   19   54   N3   C3   HC     89.996
  52   19   53   HC   C3   HC     90.000
  52   19   54   HC   C3   HC    179.974
  53   19   54   HC   C3   HC     90.000
   6   20   55   N3   C3   HC     89.991
   6   20   56   N3   C3   HC    179.974
   6   20   57   N3   C3   HC     90.000
  55   20   56   HC   C3   HC     90.000
  55   20   57   HC   C3   HC    179.974
  56   20   57   HC   C3   HC     90.008
  18   21   23  Car  Car  Car    120.001
  18   21   25  Car  Car   C3    119.998
  23   21   25  Car  Car   C3    120.001
  18   22   24  Car  Car  Car    119.998
  18   22   58  Car  Car   HC    120.002
  24   22   58  Car  Car   HC    120.000
  21   23   26  Car  Car  Car    120.001
  21   23   59  Car  Car   HC    119.998
  26   23   59  Car  Car   HC    120.002
  22   24   26  Car  Car  Car    120.001
  22   24   60  Car  Car   HC    119.998
  26   24   60  Car  Car   HC    120.001
   1   25    2    F   C3    F     90.000
   1   25    3    F   C3    F     90.000
   1   25   21    F   C3  Car    179.974
   2   25    3    F   C3    F    179.974
   2   25   21    F   C3  Car     90.000
   3   25   21    F   C3  Car     90.000
  23   26   24  Car  Car  Car    120.001
  23   26   27  Car  Car   C2    120.001
  24   26   27  Car  Car   C2    119.999
   4   27    7   O2   C2  Nam    120.001
   4   27   26   O2   C2  Car    119.999
   7   27   26  Nam   C2  Car    120.001
   7   28   29  Nam  Car  Car    120.001
   7   28   30  Nam  Car  Car    120.001
  29   28   30  Car  Car  Car    119.998
  28   29   31  Car  Car  Car    120.001
  28   29   62  Car  Car   HC    119.998
  31   29   62  Car  Car   HC    120.001
  28   30   33  Car  Car  Car    119.998
  28   30   63  Car  Car   HC    120.002
  33   30   63  Car  Car   HC    120.000
   8   31   29  Npl  Car  Car    119.999
   8   31   32  Npl  Car  Car    120.001
  29   31   32  Car  Car  Car    120.001
  31   32   33  Car  Car  Car    120.001
  31   32   34  Car  Car   C3    120.001
  33   32   34  Car  Car   C3    119.999
  30   33   32  Car  Car  Car    120.001
  30   33   64  Car  Car   HC    119.998
  32   33   64  Car  Car   HC    120.001
  32   34   66  Car   C3   HC     89.999
  32   34   67  Car   C3   HC    179.974
  32   34   68  Car   C3   HC     90.001
  66   34   67   HC   C3   HC     90.000
  66   34   68   HC   C3   HC    179.974
  67   34   68   HC   C3   HC     90.000
   8   35    9  Npl  Car  Nar    120.001
   8   35   10  Npl  Car  Nar    120.001
   9   35   10  Nar  Car  Nar    119.998
   9   36   37  Nar  Car  Car    120.001
   9   36   39  Nar  Car  Car    119.999
  37   36   39  Car  Car  Car    120.001
  36   37   38  Car  Car  Car    120.001
  36   37   69  Car  Car   HC    120.002
  38   37   69  Car  Car   HC    119.998
  10   38   37  Nar  Car  Car    120.001
  10   38   70  Nar  Car   HC    119.998
  37   38   70  Car  Car   HC    120.001
  36   39   40  Car  Car  Car    120.001
  36   39   41  Car  Car  Car    119.999
  40   39   41  Car  Car  Car    120.001
  11   40   39  Nar  Car  Car    120.001
  11   40   71  Nar  Car   HC    119.998
  39   40   71  Car  Car   HC    120.002
  12   41   39  Nar  Car  Car    120.001
  12   41   72  Nar  Car   HC    119.998
  39   41   72  Car  Car   HC    120.001
  11   42   12  Nar  Car  Nar    119.998
  11   42   73  Nar  Car   HC    120.000
  12   42   73  Nar  Car   HC    120.002


TORSION ANGLES
  16    5   15   13      0.026
  16    5   15   46    179.974
  16    5   15   47    179.974
  17    5   15   13    179.974
  17    5   15   46      0.026
  17    5   15   47      0.026
  15    5   16   14      0.026
  15    5   16   48    179.974
  15    5   16   49    179.974
  17    5   16   14    179.974
  17    5   16   48      0.026
  17    5   16   49      0.026
  15    5   17   18    179.974
  15    5   17   50      0.026
  15    5   17   51      0.026
  16    5   17   18      0.026
  16    5   17   50    179.974
  16    5   17   51    179.974
  14   13    6   19      0.026
  14   13    6   20    179.974
  15   13    6   19    179.974
  15   13    6   20      0.026
  43   13    6   19      0.026
  43   13    6   20    179.974
  13    6   19   52    179.974
  13    6   19   53      0.026
  13    6   19   54      0.026
  20    6   19   52      0.026
  20    6   19   53    179.974
  20    6   19   54    179.974
  13    6   20   55      0.026
  13    6   20   56      0.026
  13    6   20   57    179.974
  19    6   20   55    179.974
  19    6   20   56    179.974
  19    6   20   57      0.026
  28    7   27    4      0.026
  28    7   27   26    179.974
  61    7   27    4    179.974
  61    7   27   26      0.026
  27    7   28   29      0.026
  27    7   28   30    179.974
  61    7   28   29    179.974
  61    7   28   30      0.026
  35    8   31   29    179.974
  35    8   31   32      0.026
  65    8   31   29      0.026
  65    8   31   32    179.974
  31    8   35    9    179.974
  31    8   35   10      0.026
  65    8   35    9      0.026
  65    8   35   10    179.974
  36    9   35    8    179.974
  36    9   35   10      0.026
  35    9   36   37      0.026
  35    9   36   39    179.974
  38   10   35    8    179.974
  38   10   35    9      0.026
  35   10   38   37      0.026
  35   10   38   70    179.974
  42   11   40   39      0.026
  42   11   40   71    179.974
  40   11   42   12      0.026
  40   11   42   73    179.974
  42   12   41   39      0.026
  42   12   41   72    179.974
  41   12   42   11      0.026
  41   12   42   73    179.974
   6   13   14   16    179.974
   6   13   14   44      0.026
   6   13   14   45      0.026
  15   13   14   16      0.026
  15   13   14   44    179.974
  15   13   14   45    179.974
  43   13   14   16    179.974
  43   13   14   44      0.026
  43   13   14   45      0.026
   6   13   15    5    179.974
   6   13   15   46      0.026
   6   13   15   47      0.026
  14   13   15    5      0.026
  14   13   15   46    179.974
  14   13   15   47    179.974
  43   13   15    5      0.026
  43   13   15   46    179.974
  43   13   15   47    179.974
  13   14   16    5      0.026
  13   14   16   48    179.974
  13   14   16   49    179.974
  44   14   16    5    179.974
  44   14   16   48      0.026
  44   14   16   49      0.026
  45   14   16    5    179.974
  45   14   16   48      0.026
  45   14   16   49      0.026
   5   17   18   21    179.974
   5   17   18   22      0.026
  50   17   18   21      0.026
  50   17   18   22    179.974
  51   17   18   21      0.026
  51   17   18   22    179.974
  17   18   21   23    179.974
  17   18   21   25      0.026
  22   18   21   23      0.026
  22   18   21   25    179.974
  17   18   22   24    179.974
  17   18   22   58      0.026
  21   18   22   24      0.026
  21   18   22   58    179.974
  18   21   23   26      0.026
  18   21   23   59    179.974
  25   21   23   26    179.974
  25   21   23   59      0.026
  18   21   25    1    180.000
  18   21   25    2    179.974
  18   21   25    3      0.026
  23   21   25    1    180.000
  23   21   25    2      0.026
  23   21   25    3    179.974
  18   22   24   26      0.026
  18   22   24   60    179.974
  58   22   24   26    179.974
  58   22   24   60      0.026
  21   23   26   24      0.026
  21   23   26   27    179.974
  59   23   26   24    179.974
  59   23   26   27      0.026
  22   24   26   23      0.026
  22   24   26   27    179.974
  60   24   26   23    179.974
  60   24   26   27      0.026
  23   26   27    4      0.026
  23   26   27    7    179.974
  24   26   27    4    179.974
  24   26   27    7      0.026
   7   28   29   31    179.974
   7   28   29   62      0.026
  30   28   29   31      0.026
  30   28   29   62    179.974
   7   28   30   33    179.974
   7   28   30   63      0.026
  29   28   30   33      0.026
  29   28   30   63    179.974
  28   29   31    8    179.974
  28   29   31   32      0.026
  62   29   31    8      0.026
  62   29   31   32    179.974
  28   30   33   32      0.026
  28   30   33   64    179.974
  63   30   33   32    179.974
  63   30   33   64      0.026
   8   31   32   33    179.974
   8   31   32   34      0.026
  29   31   32   33      0.026
  29   31   32   34    179.974
  31   32   33   30      0.026
  31   32   33   64    179.974
  34   32   33   30    179.974
  34   32   33   64      0.026
  31   32   34   66    179.974
  31   32   34   67    179.974
  31   32   34   68      0.026
  33   32   34   66      0.026
  33   32   34   67      0.026
  33   32   34   68    179.974
   9   36   37   38      0.026
   9   36   37   69    179.974
  39   36   37   38    179.974
  39   36   37   69      0.026
   9   36   39   40      0.026
   9   36   39   41    179.974
  37   36   39   40    179.974
  37   36   39   41      0.026
  36   37   38   10      0.026
  36   37   38   70    179.974
  69   37   38   10    179.974
  69   37   38   70      0.026
  36   39   40   11    179.974
  36   39   40   71      0.026
  41   39   40   11      0.026
  41   39   40   71    179.974
  36   39   41   12    179.974
  36   39   41   72      0.026
  40   39   41   12      0.026
  40   39   41   72    179.974


CHIRAL ATOMS
  40   39   41   72    179.974