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Moexipril
Moexipril ID: API-28890
CAS:103775-10-6
Supplier:APIchem

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SMILES:O=C(N1[C@@H](Cc2c(C1)cc(OC)c(OC)c2)C(=O)O)[C@@H](N[C@@H](CCc1ccccc1)C(=O)OCC)C	ChemMol.com
FORMULA: C27H34N2O7
MASS: 498.5681
EXACT MASS: 498.2366014
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.6458     0.0000 
   O   3    6.3149     5.3518     0.0000 
   O   4    6.1506     6.0692     2.0484     0.0000 
   O   5    1.0000     1.7321     6.1506     6.3149     0.0000 
   O   6    4.5826     7.2111     9.2309     8.0452     5.5678     0.0000 
   O   7    3.4641     6.0828     9.0692     8.2409     4.3589     1.7320 
   N   8    1.7321     2.6457     4.6528     4.4272     2.0000     5.1962 
   N   9    2.0000     4.5826     7.0693     6.3034     3.0000     2.6457 
   C  10    2.0000     1.7320     4.4272     4.6528     1.7321     6.0828 
   C  11    3.0000     2.0000     3.5302     4.0693     2.6458     6.9282 
   C  12    2.6458     3.4641     4.0693     3.5302     3.0000     5.2915 
   C  13    3.6056     3.0000     2.7151     3.0692     3.4642     7.0000 
   C  14    3.4642     3.6056     3.0692     2.7151     3.6056     6.2450 
   C  15    1.7321     4.0000     6.0692     5.3518     2.6458     3.4641 
   C  16    1.0001     3.0000     5.6380     5.2622     1.7321     4.3589 
   C  17    3.0000     5.5678     7.6173     6.6094     4.0000     1.7320 
   C  18    4.6204     3.6230     1.7701     2.7152     4.3908     7.9818 
   C  19    1.7321     1.0000     5.2622     5.6380     1.0001     6.2450 
   C  20    4.3908     4.6264     2.7152     1.7701     4.6204     6.5586 
   C  21    3.6056     6.0000     7.2755     6.0453     4.5826     2.0000 
   C  22    2.6458     4.5826     5.6343     4.6372     3.4641     3.6056 
   C  23    5.3623     4.6402     1.0000     1.7702     5.2642     8.2498 
   C  24    5.2642     5.0693     1.7702     1.0000     5.3623     7.5923 
   C  25    4.5826     7.0000     7.9988     6.5952     5.5678     1.7321 
   C  26    3.6055     6.2450     8.6117     7.6009     4.5826     1.0000 
   C  27    5.2915     7.5498     7.8671     6.2736     6.2450     2.6458 
   C  28    5.1962     7.2111     6.9823     5.3168     6.0828     3.4641 
   C  29    6.2450     8.5440     8.7143     7.0221     7.2111     3.0000 
   C  30    6.6241     5.2584     0.9999     3.0483     6.3112     9.9098 
   C  31    6.3112     6.6214     3.0483     0.9999     6.6241     7.5975 
   C  32    5.2915     7.9373    10.2151     9.0452     6.2450     1.0000 
   C  33    6.0828     7.9373     7.0471     5.2086     6.9283     4.3590 
   C  34    7.0000     9.1651     8.7664     6.9406     7.9373     4.0000 
   C  35    6.9283     8.8882     7.9819     6.0894     7.8103     4.5826 
   C  36    6.2450     8.8882    10.8810     9.5795     7.2111     1.7320 
   H  37    1.3801     1.8397     5.0030     5.0802     1.2347     5.5843 
   H  38    3.5890     2.1943     3.1638     4.0065     3.1513     7.5396 
   H  39    2.9562     1.4331     3.9544     4.6562     2.4060     7.1640 
   H  40    2.4060     3.7220     4.6561     3.9544     2.9561     4.6716 
   H  41    3.1513     4.0761     4.0065     3.1638     3.5889     5.2294 
   H  42    2.2901     4.6200     6.4008     5.4988     3.2380     2.9436 
   H  43    2.7431     5.2004     7.0015     5.9960     3.7289     2.2901 
   H  44    1.7732     4.4187     7.3996     6.7663     2.7431     2.8292 
   H  45    4.8552     3.5019     1.8858     3.2148     4.5015     8.4558 
   H  46    4.5015     5.0497     3.2148     1.8858     4.8552     6.1974 
   H  47    3.8982     6.1381     6.9262     5.5807     4.8385     2.5069 
   H  48    3.1102     5.4215     6.7254     5.5885     4.0630     2.5068 
   H  49    2.9083     5.0675     6.2161     5.1184     3.8121     3.0148 
   H  50    3.2380     5.0104     5.4401     4.2524     4.0130     3.8242 
   H  51    2.5121     4.1339     5.0616     4.1926     3.1995     4.2047 
   H  52    4.3997     6.9193     8.3363     7.0321     5.3983     1.1267 
   H  53    5.1245     7.5856     8.5800     7.1236     6.1177     1.6278 
   H  54    2.8292     0.6201     5.9399     6.6893     1.8397     7.4070 
   H  55    4.6695     6.6109     6.4550     4.8706     5.5285     3.5191 
   H  56    6.4222     8.8161     9.2579     7.6033     7.4071     2.7431 
   H  57    7.2021     5.8784     1.1766     3.1123     6.9150    10.3581 
   H  58    6.8822     5.2952     1.6199     3.6683     6.4866    10.3569 
   H  59    6.0546     4.6384     1.1766     3.1092     5.7109     9.4809 
   H  60    5.7109     6.1391     3.1092     1.1766     6.0546     7.0322 
   H  61    6.4866     7.0137     3.6683     1.6199     6.8822     7.3744 
   H  62    6.9150     7.1251     3.1123     1.1766     7.2021     8.1707 
   H  63    4.8262     7.4664    10.0231     8.9620     5.7556     1.0812 
   H  64    5.6193     8.2567    10.7581     9.6314     6.5415     1.5968 
   H  65    6.1648     7.8437     6.5682     4.6774     6.9559     4.8708 
   H  66    7.5792     9.7747     9.3372     7.4811     8.5255     4.3433 
   H  67    7.4716     9.3512     8.1178     6.1644     8.3334     5.1928 
   H  68    6.4445     9.0888    11.3370    10.0945     7.3846     2.1114 
   H  69    6.8428     9.4829    11.3186     9.9469     7.8144     2.2901 
   H  70    6.1022     8.7271    10.4419     9.0777     7.0878     1.5200 

              O   7      N   8      N   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   N   8    4.5826     0.0000 
   N   9    2.0000     2.6458     0.0000 
   C  10    5.2915     1.0000     3.4641     0.0000 
   C  11    6.2450     1.7320     4.3589     1.0000     0.0000 
   C  12    5.0000     1.0000     3.0000     1.7320     2.0000     0.0000 
   C  13    6.5575     2.0000     4.5827     1.7321     1.0001     1.7321 
   C  14    6.0000     1.7321     4.0001     2.0000     1.7321     1.0001 
   C  15    3.0000     1.7320     1.0001     2.6457     3.4641     2.0000 
   C  16    3.6056     1.0000     1.7321     1.7320     2.6457     1.7320 
   C  17    1.7320     3.4641     1.0000     4.3589     5.1962     3.6056 
   C  18    7.5929     3.0416     5.6113     2.6799     1.7603     2.6903 
   C  19    5.1962     1.7320     3.6056     1.0000     1.7320     2.6457 
   C  20    6.5702     2.6799     4.5978     3.0416     2.6903     1.7603 
   C  21    2.6458     3.6055     1.7321     4.5826     5.2915     3.4641 
   C  22    3.6055     2.0000     1.7321     3.0000     3.6055     1.7320 
   C  23    8.0693     3.6767     6.0694     3.5322     2.7088     3.0694 
   C  24    7.6041     3.5322     5.6240     3.6767     3.0694     2.7088 
   C  25    3.0000     4.5826     2.6458     5.5678     6.2450     4.3589 
   C  26    1.0000     4.3589     1.7320     5.1962     6.0828     4.5826 
   C  27    4.0000     5.0000     3.4641     6.0000     6.5574     4.5826 
   C  28    4.5826     4.5826     3.6056     5.5678     6.0000     4.0000 
   C  29    4.5826     6.0000     4.3589     7.0000     7.5498     5.5678 
   C  30    9.6041     5.0659     7.6142     4.6492     3.6720     4.6454 
   C  31    7.9938     4.6492     6.1429     5.0659     4.6454     3.6720 
   C  32    2.0000     6.0828     3.4641     6.9282     7.8102     6.2450 
   C  33    5.5678     5.2915     4.5827     6.2450     6.5574     4.5826 
   C  34    5.5677     6.5574     5.1962     7.5498     8.0000     6.0000 
   C  35    6.0000     6.2450     5.2916     7.2111     7.5498     5.5678 
   C  36    3.0000     6.9282     4.3589     7.8102     8.6602     7.0000 
   H  37    4.7101     0.8743     2.9436     0.6200     1.6199     1.8396 
   H  38    6.8638     2.3452     4.9780     1.5968     0.6201     2.5069 
   H  39    6.3410     2.0296     4.5430     1.0813     0.6200     2.5069 
   H  40    4.4225     1.0812     2.4267     2.0295     2.5068     0.6199 
   H  41    5.1441     1.5968     3.1672     2.3451     2.5068     0.6200 
   H  42    2.7431     2.2901     0.8744     3.2380     4.0130     2.3715 
   H  43    2.2901     2.9435     0.8743     3.8787     4.6695     3.0074 
   H  44    1.7732     2.8292     0.6200     3.5192     4.4726     3.3533 
   H  45    7.9732     3.3912     6.0159     2.8620     1.8710     3.1811 
   H  46    6.3567     2.8620     4.4323     3.3912     3.1811     1.8710 
   H  47    3.2657     3.6167     2.1830     4.6148     5.2294     3.3038 
   H  48    2.8113     2.9898     1.4156     3.9716     4.6716     2.8556 
   H  49    3.1879     2.5558     1.5201     3.5505     4.2047     2.3520 
   H  50    4.0601     2.3716     2.2901     3.3533     3.8242     1.8397 
   H  51    4.0750     1.4956     2.1115     2.4825     3.0148     1.1121 
   H  52    2.4267     4.6339     2.4059     5.5908     6.3409     4.5429 
   H  53    3.1671     5.1957     3.1512     6.1774     6.8637     4.9779 
   H  54    6.1648     3.1408     4.8212     2.2901     2.6200     4.0130 
   H  55    4.4186     3.9755     3.2069     4.9562     5.3800     3.3800 
   H  56    4.4187     6.3328     4.4727     7.3297     7.9350     5.9770 
   H  57   10.1189     5.6131     8.1226     5.2396     4.2715     5.1334 
   H  58    9.9717     5.3997     7.9963     4.8855     3.8886     5.0693 
   H  59    9.1025     4.5376     7.1236     4.0677     3.0807     4.1926 
   H  60    7.3858     4.0677     5.5251     4.5376     4.1926     3.0807 
   H  61    7.9005     4.8855     6.1237     5.3997     5.0693     3.8886 
   H  62    8.6035     5.2396     6.7610     5.6131     5.1334     4.2715 
   H  63    1.4332     5.7469     3.1021     6.5469     7.4596     5.9981 
   H  64    2.1944     6.5339     3.8917     7.3422     8.2506     6.7558 
   H  65    5.9770     5.2100     4.8213     6.1257     6.3470     4.4187 
   H  66    5.9770     7.1725     5.7415     8.1660     8.6200     6.6200 
   H  67    6.6200     6.7056     5.8809     7.6540     7.9350     5.9770 
   H  68    3.0634     7.2581     4.6402     8.1043     8.9863     7.3996 
   H  69    3.6200     7.4716     4.9340     8.3704     9.2024     7.4969 
   H  70    3.0634     6.6399     4.1517     7.5557     8.3675     6.6344 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    3.6056     3.0000     0.0000 
   C  16    3.0000     2.6458     1.0000     0.0000 
   C  17    5.2916     4.5827     1.7321     2.6458     0.0000 
   C  18    1.0416     1.7761     4.6264     4.0415     6.2894     0.0000 
   C  19    2.6458     3.0000     3.0000     2.0000     4.5826     3.4922 
   C  20    1.7761     1.0416     3.6230     3.4922     5.0071     2.0694 
   C  21    5.1962     4.3589     2.0000     3.0000     1.0001     6.1272 
   C  22    3.4641     2.6458     1.0000     1.7320     2.0000     4.4034 
   C  23    1.8001     2.0693     5.0693     4.6536     6.6241     1.0417 
   C  24    2.0693     1.8001     4.6402     4.4241     6.0488     1.8002 
   C  25    6.0828     5.1962     3.0000     4.0000     1.7321     6.9722 
   C  26    6.2450     5.5678     2.6458     3.4641     1.0000     7.2553 
   C  27    6.2450     5.2915     3.6055     4.5826     2.6458     7.0426 
   C  28    5.5678     4.5826     3.4641     4.3589     3.0000     6.2861 
   C  29    7.2111     6.2450     4.5826     5.5678     3.4641     7.9792 
   C  30    3.0659     3.6671     6.6214     6.0659     8.2477     2.0245 
   C  31    3.6671     3.0659     5.2584     5.3571     6.2997     3.5321 
   C  32    7.9373     7.2111     4.3589     5.1962     2.6457     8.9326 
   C  33    6.0000     5.0000     4.3589     5.1962     4.0001     6.5956 
   C  34    7.5498     6.5574     5.2915     6.2450     4.3589     8.2252 
   C  35    7.0000     6.0000     5.1962     6.0828     4.5827     7.5875 
   C  36    8.7178     7.9373     5.1962     6.0828     3.4641     9.6882 
   H  37    2.2901     2.3716     2.2146     1.2347     3.8787     3.2738 
   H  38    1.0813     2.0296     4.0762     3.2657     5.8078     1.4308 
   H  39    1.5968     2.3452     3.7221     2.8114     5.4396     2.2029 
   H  40    2.3451     1.5968     1.4332     1.4155     2.9899     3.3102 
   H  41    2.0295     1.0812     2.1944     2.1829     3.6168     2.8551 
   H  42    4.0601     3.3533     0.6200     1.6200     1.2347     5.0548 
   H  43    4.7101     3.9755     1.2347     2.2146     0.6201     5.6964 
   H  44    4.8213     4.3434     1.4158     1.8397     1.4158     5.8617 
   H  45    1.4558     2.3299     5.0497     4.3807     6.7454     0.6199 
   H  46    2.3299     1.4558     3.5019     3.5457     4.7261     2.6893 
   H  47    5.0181     4.1189     2.1944     3.1671     1.5969     5.8946 
   H  48    4.5869     3.7689     1.4332     2.4267     1.0813     5.5299 
   H  49    4.0841     3.2567     1.1766     2.1114     1.4956     5.0198 
   H  50    3.5192     2.6009     1.6199     2.2900     2.3716     4.3756 
   H  51    2.8442     2.0404     1.1766     1.5200     2.5558     3.7882 
   H  52    6.2748     5.4395     2.9561     3.9399     1.4155     7.2084 
   H  53    6.7004     5.8078     3.5889     4.5875     2.1829     7.5835 
   H  54    3.6201     4.2101     4.3433     3.3533     5.8193     4.2260 
   H  55    4.9563     3.9755     2.9435     3.7979     2.7431     5.6936 
   H  56    7.6540     6.7056     4.8212     5.8193     3.5192     8.4583 
   H  57    3.6180     4.1404     7.1251     6.6117     8.7195     2.5842 
   H  58    3.4148     4.1169     7.0137     6.3956     8.6735     2.3878 
   H  59    2.5452     3.2437     6.1391     5.5358     7.7967     1.5127 
   H  60    3.2437     2.5452     4.6384     4.7495     5.6994     3.2644 
   H  61    4.1169     3.4148     5.2952     5.5070     6.1815     4.0798 
   H  62    4.1404     3.6180     5.8784     5.9673     6.9035     3.8814 
   H  63    7.6549     6.9830     4.0507     4.8211     2.4059     8.6686 
   H  64    8.4275     7.7335     4.8282     5.6149     3.1512     9.4351 
   H  65    5.7153     4.7206     4.4726     5.2330     4.3434     6.2349 
   H  66    8.1661     7.1725     5.8808     6.8428     4.8708     8.8318 
   H  67    7.3297     6.3328     5.7415     6.6018     5.1928     7.8528 
   H  68    9.1010     8.3563     5.5323     6.3723     3.8121    10.0895 
   H  69    9.2231     8.4158     5.7415     6.6486     4.0130    10.1778 
   H  70    8.3631     7.5460     4.9156     5.8449     3.1995     9.3109 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    4.0415     0.0000 
   C  21    5.0000     4.5812     0.0000 
   C  22    3.6055     3.0072     1.7320     0.0000 
   C  23    4.4241     1.8002     6.3072     4.6477     0.0000 
   C  24    4.6536     1.0417     5.6079     4.0488     1.0416     0.0000 
   C  25    6.0000     5.2837     1.0000     2.6457     7.0585     6.2775 
   C  26    5.2915     6.0070     1.7321     3.0000     7.6169     7.0487 
   C  27    6.5574     5.1802     1.7320     3.0000     6.9804     6.1048 
   C  28    6.2450     4.3383     2.0000     2.6457     6.1309     5.2126 
   C  29    7.5498     6.0634     2.6457     4.0000     7.8592     6.9445 
   C  30    5.3571     3.5321     7.9962     6.3055     1.7320     2.6863 
   C  31    6.0659     2.0245     5.6173     4.4180     2.6863     1.7320 
   C  32    7.0000     7.5517     3.0000     4.5826     9.2302     8.5872 
   C  33    7.0000     4.5539     3.0000     3.4641     6.2841     5.2946 
   C  34    8.1853     6.2195     3.4641     4.5826     7.9794     7.0063 
   C  35    7.9373     5.5379     3.6056     4.3589     7.2479     6.2443 
   C  36    7.9373     8.1828     3.6056     5.2915     9.9115     9.2031 
   H  37    0.8743     3.3917     4.2029     2.7431     4.0824     4.1306 
   H  38    2.1829     2.8552     5.8750     4.1713     2.4601     3.0207 
   H  39    1.4156     3.3102     5.6351     4.0024     3.2097     3.6572 
   H  40    2.8113     2.2029     2.8556     1.1267     3.6571     3.2097 
   H  41    3.2657     1.4308     3.3039     1.6279     3.0207     2.4601 
   H  42    3.6200     3.8350     1.3800     0.8743     5.4044     4.8734 
   H  43    4.2029     4.3870     0.8743     1.3800     6.0097     5.4287 
   H  44    3.4849     5.0295     2.2901     2.2901     6.4032     6.0365 
   H  45    3.5457     2.6893     6.6422     4.9111     1.4559     2.3593 
   H  46    4.3807     0.6199     4.2006     2.7519     2.3593     1.4559 
   H  47    5.1441     4.2126     0.6200     1.6279     5.9806     5.2164 
   H  48    4.4225     4.0541     0.6200     1.1266     5.7474     5.0906 
   H  49    4.0750     3.5537     1.1121     0.6200     5.2363     4.5927 
   H  50    4.0601     2.7415     1.8396     0.6200     4.4794     3.7698 
   H  51    3.1879     2.4952     2.3520     0.6200     4.0684     3.5302 
   H  52    5.9239     5.6314     1.0812     2.8113     7.3749     6.6481 
   H  53    6.5860     5.8655     1.5967     3.2657     7.6489     6.8466 
   H  54    1.4158     5.2364     6.3328     5.0104     5.2494     5.6893 
   H  55    5.6519     3.7800     1.7732     2.0699     5.5791     4.6906 
   H  56    7.8169     6.5847     2.8292     4.3433     8.3844     7.4907 
   H  57    5.9673     3.8814     8.4186     6.7537     2.1114     2.9461 
   H  58    5.5070     4.0798     8.4716     6.7626     2.2900     3.2791 
   H  59    4.7495     3.2644     7.6010     5.8887     1.5201     2.5539 
   H  60    5.5358     1.5127     5.0425     3.8025     2.5539     1.5201 
   H  61    6.3956     2.3878     5.4280     4.3923     3.2791     2.2900 
   H  62    6.6117     2.5842     6.2007     5.0346     2.9461     2.1114 
   H  63    6.5507     7.4021     2.9561     4.3997     9.0295     8.4432 
   H  64    7.3456     8.1124     3.5889     5.1245     9.7684     9.1510 
   H  65    6.9386     4.1706     3.3533     3.5192     5.8488     4.8370 
   H  66    8.7923     6.8164     4.0130     5.1927     8.5663     7.5833 
   H  67    8.4157     5.7863     4.2100     4.8708     7.4388     6.4148 
   H  68    8.1613     8.6542     4.0751     5.7166    10.3585     9.6828 
   H  69    8.5255     8.6093     4.0601     5.7745    10.3600     9.6175 
   H  70    7.7565     7.7325     3.1879     4.9080     9.4841     8.7411 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    2.0000     0.0000 
   C  27    1.0000     3.0000     0.0000 
   C  28    1.7320     3.6055     1.0000     0.0000 
   C  29    1.7320     3.6056     1.0000     1.7320     0.0000 
   C  30    8.7743     9.2280     8.7123     7.8596     9.5892     0.0000 
   C  31    6.0420     7.2643     5.6013     4.6142     6.2710     4.0482 
   C  32    2.6458     1.7320     3.4641     4.3589     3.6055    10.8782 
   C  33    2.6458     4.5826     1.7321     1.0001     2.0000     7.9805 
   C  34    2.6457     4.5826     1.7320     2.0000     1.0000     9.6886 
   C  35    3.0000     5.0001     2.0000     1.7321     1.7321     8.9296 
   C  36    3.0000     2.6457     3.6055     4.5826     3.4641    11.5924 
   H  37    5.2004     4.6695     5.7153     5.3763     6.7115     5.2594 
   H  38    6.8165     6.7005     7.0887     6.4873     8.0746     3.1755 
   H  39    6.6109     6.2748     6.9906     6.4873     7.9887     3.9630 
   H  40    3.7689     3.9717     4.0522     3.5476     5.0468     5.2580 
   H  41    4.1190     4.6148     4.2191     3.5476     5.1818     4.6931 
   H  42    2.3800     2.2146     3.0074     2.9435     3.9755     7.0155 
   H  43    1.8397     1.6200     2.6008     2.7430     3.5191     7.6424 
   H  44    3.1408     1.8397     4.0130     4.2100     4.8708     7.8824 
   H  45    7.5118     7.6935     7.6188     6.8816     8.5648     1.8116 
   H  46    4.8307     5.7199     4.6524     3.7768     5.5078     4.0839 
   H  47    1.0812     2.3452     1.4155     1.4331     2.4059     7.6942 
   H  48    1.5967     2.0295     2.1829     2.1943     3.1512     7.4213 
   H  49    2.0403     2.4825     2.4825     2.2884     3.4769     6.9084 
   H  50    2.6008     3.3533     2.7431     2.2146     3.7289     6.1833 
   H  51    3.2566     3.5505     3.5505     3.0874     4.5475     5.7064 
   H  52    0.6200     1.4332     1.5968     2.3451     2.1829     9.0709 
   H  53    0.6200     2.1943     1.0813     2.0295     1.4156     9.3695 
   H  54    7.3297     6.4222     7.9350     7.6540     8.9210     5.8023 
   H  55    1.8396     3.4849     1.4158     0.6200     2.2901     7.3108 
   H  56    1.8397     3.4849     1.4158     2.2900     0.6200    10.1162 
   H  57    9.1611     9.7076     9.0428     8.1586     9.8906     0.6200 
   H  58    9.2767     9.6424     9.2519     8.4173    10.1433     0.6200 
   H  59    8.4154     8.7661     8.4147     7.5995     9.3194     0.6200 
   H  60    5.5121     6.6705     5.1311     4.1613     5.8553     4.0931 
   H  61    5.7598     7.1183     5.2371     4.2389     5.8429     4.6682 
   H  62    6.5876     7.8621     6.0982     5.1023     6.7183     4.0978 
   H  63    2.8113     1.4155     3.7220     4.5429     4.0023    10.6435 
   H  64    3.2657     2.1829     4.0761     4.9779     4.1713    11.3989 
   H  65    3.1408     5.0105     2.2901     1.4158     2.6200     7.5201 
   H  66    3.1407     5.0104     2.2901     2.6200     1.4158    10.2686 
   H  67    3.6200     5.6200     2.6200     2.2901     2.2901     9.0857 
   H  68    3.5505     2.9083     4.2047     5.1724     4.0841    12.0212 
   H  69    3.3533     3.2380     3.8242     4.8212     3.5191    12.0556 
   H  70    2.4825     2.5121     3.0148     4.0019     2.8441    11.1815 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    8.5910     0.0000 
   C  33    4.3770     5.1962     0.0000 
   C  34    6.0987     4.5826     1.7321     0.0000 
   C  35    5.2068     5.2915     1.0000     1.0001     0.0000 
   C  36    9.0419     1.0000     5.2915     4.3589     5.1962     0.0000 
   H  37    5.4036     6.3988     6.1257     7.3256     7.0643     7.3024 
   H  38    4.6932     8.4268     6.9906     8.4844     7.9887     9.2715 
   H  39    5.2581     8.0068     7.0887     8.4844     8.0746     8.8915 
   H  40    3.9630     5.6266     4.2191     5.5395     5.1818     6.3804 
   H  41    3.1756     6.2098     4.0522     5.5395     5.0468     6.9002 
   H  42    5.2920     3.8787     3.8787     4.7100     4.6695     4.6695 
   H  43    5.7077     3.2380     3.7289     4.3318     4.4187     4.0130 
   H  44    6.6634     3.5191     5.1928     5.7415     5.8809     4.4726 
   H  45    4.0839     9.3910     7.2093     8.8303     8.2027    10.1735 
   H  46    1.8116     7.1964     3.9463     5.6254     4.9259     7.7769 
   H  47    5.0934     3.4977     2.4267     3.1021     3.1102     4.0024 
   H  48    5.2351     3.4977     3.1671     3.8917     3.8982     4.1712 
   H  49    4.8101     4.0019     3.1995     4.1339     4.0204     4.6842 
   H  50    3.9347     4.8212     2.9436     4.2029     3.8787     5.4428 
   H  51    4.0828     5.1724     3.8121     5.0675     4.7546     5.9015 
   H  52    6.5323     2.0783     3.2657     3.1512     3.5889     2.5563 
   H  53    6.5260     2.3874     2.8114     2.4059     2.9562     2.5563 
   H  54    7.2367     8.0774     8.4158     9.5825     9.3512     9.0479 
   H  55    4.2409     4.4726     1.4158     2.6200     2.2901     4.8212 
   H  56    6.8704     3.2070     2.6200     1.4157     2.2901     2.9436 
   H  57    4.0978    11.3357     8.2102     9.9333     9.1357    12.0229 
   H  58    4.6682    11.3142     8.5668    10.2677     9.5225    12.0540 
   H  59    4.0931    10.4376     7.7936     9.4784     8.7626    11.1797 
   H  60    0.6200     8.0289     4.0324     5.7645     4.9210     8.5100 
   H  61    0.6200     8.3571     3.9013     5.6028     4.6831     8.7495 
   H  62    0.6200     9.1605     4.7775     6.4751     5.5472     9.5844 
   H  63    8.5715     0.6200     5.4395     4.9968     5.6350     1.5967 
   H  64    9.1941     0.6200     5.8078     5.1331     5.8750     1.0812 
   H  65    3.8120     5.7415     0.6200     2.2901     1.4158     5.8809 
   H  66    6.6143     4.8212     2.2901     0.6200     1.4158     4.4726 
   H  67    5.2358     5.8809     1.4158     1.4158     0.6200     5.7415 
   H  68    9.5856     1.1766     5.9015     4.9753     5.8162     0.6200 
   H  69    9.3644     1.6200     5.4429     4.3318     5.2331     0.6200 
   H  70    8.5088     1.1766     4.6842     3.7436     4.5762     0.6200 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    2.2128     0.0000 
   H  39    1.6310     0.7971     0.0000 
   H  40    1.9444     3.0557     2.9499     0.0000 
   H  41    2.4530     2.9499     3.0557     0.7971     0.0000 
   H  42    2.8292     4.6161     4.3067     1.7577     2.4188     0.0000 
   H  43    3.4435     5.2737     4.9524     2.3887     2.9986     0.6582 
   H  44    2.9436     5.0910     4.5739     2.8284     3.6052     1.4674 
   H  45    3.4790     1.3661     2.1588     3.7976     3.4099     5.5151 
   H  46    3.6553     3.4100     3.7977     2.1588     1.3661     3.6161 
   H  47    4.3069     5.7859     5.6293     2.7302     3.0401     1.6081 
   H  48    3.6093     5.2552     5.0193     2.2430     2.7303     0.8251 
   H  49    3.2349     4.7788     4.5784     1.7448     2.2179     0.6949 
   H  50    3.1864     4.3464     4.2856     1.3369     1.5205     1.4157 
   H  51    2.3137     3.5682     3.4417     0.5130     1.0722     1.3470 
   H  52    5.1684     6.9323     6.6575     3.9317     4.3810     2.3529 
   H  53    5.7979     7.4363     7.2249     4.3889     4.7288     2.9702 
   H  54    2.2901     2.7952     2.0484     4.2219     4.6305     4.9592 
   H  55    4.7805     5.8686     5.8685     2.9323     2.9323     2.4693 
   H  56    7.0000     8.4786     8.3457     5.4288     5.6310     4.2029 
   H  57    5.8452     3.7881     4.5781     5.7372     5.1288     7.4930 
   H  58    5.5042     3.3368     4.0929     5.6878     5.1705     7.4388 
   H  59    4.6824     2.5666     3.3497     4.8113     4.3030     6.5620 
   H  60    4.8437     4.3030     4.8114     3.3497     2.5666     4.6767 
   H  61    5.6838     5.1705     5.6879     4.0930     3.3368     5.2560 
   H  62    5.9755     5.1289     5.7372     4.5782     3.7881     5.9082 
   H  63    5.9950     8.0792     7.6179     5.3870     6.0217     3.6297 
   H  64    6.7919     8.8698     8.4140     6.1410     6.7519     4.3843 
   H  65    6.0677     6.7403     6.9042     4.1288     3.8485     4.0538 
   H  66    7.9350     9.1037     9.1037     6.1580     6.1580     5.2915 
   H  67    7.5414     8.3457     8.4786     5.6310     5.4288     5.2330 
   H  68    7.5722     9.6026     9.1825     6.7800     7.3390     5.0409 
   H  69    7.8743     9.8099     9.4515     6.8793     7.3639     5.1962 
   H  70    7.0767     8.9712     8.6352     6.0182     6.4910     4.3551 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    1.4674     0.0000 
   H  45    6.1657     6.2186     0.0000 
   H  46    4.1114     4.9170     3.3092     0.0000 
   H  47    1.3135     2.7807     6.4393     3.7787     0.0000 
   H  48    0.5869     2.0285     6.0363     3.7173     0.7971     0.0000 
   H  49    0.8982     2.1342     5.5306     3.2386     1.0722     0.5129 
   H  50    1.7732     2.8736     4.9262     2.3810     1.5204     1.3369 
   H  51    1.9418     2.5890     4.2917     2.3293     2.2179     1.7448 
   H  52    1.7254     2.8161     7.7223     5.2206     1.4515     1.6888 
   H  53    2.3955     3.5955     8.1268     5.3941     1.6888     2.2063 
   H  54    5.5039     4.5826     4.0749     5.6474     6.5195     5.7762 
   H  55    2.3800     3.8242     6.2840     3.2404     1.1540     1.7992 
   H  56    3.6794     4.9340     9.0337     6.0446     2.7169     3.3946 
   H  57    8.1082     8.4140     2.4222     4.3908     8.0856     7.8577 
   H  58    8.0764     8.2286     2.0288     4.6493     8.1955     7.8856 
   H  59    7.1999     7.3645     1.2105     3.8531     7.3344     7.0126 
   H  60    5.1029     6.0436     3.8531     1.2105     4.5358     4.6411 
   H  61    5.6116     6.6744     4.6493     2.0288     4.8704     5.1028 
   H  62    6.3155     7.2831     4.3908     2.4222     5.6639     5.8345 
   H  63    3.0231     3.0690     9.1004     7.0902     3.5152     3.3739 
   H  64    3.7600     3.8654     9.8764     7.7737     4.1033     4.0618 
   H  65    4.0000     5.4400     6.8535     3.5527     2.7466     3.4185 
   H  66    4.8860     6.2700     9.4388     6.2176     3.6870     4.4690 
   H  67    5.0104     6.4759     8.4718     5.1673     3.6980     4.4781 
   H  68    4.3935     4.6766    10.5559     8.2708     4.5146     4.6117 
   H  69    4.5380     5.0728    10.6769     8.1775     4.4011     4.6482 
   H  70    3.6980     4.3482     9.8153     7.3021     3.5248     3.7814 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    0.8768     0.0000 
   H  51    1.2399     0.8768     0.0000 
   H  52    2.1917     2.8966     3.4311     0.0000 
   H  53    2.6591     3.2087     3.8765     0.7971     0.0000 
   H  54    5.4575     5.4752     4.6037     7.2027     7.8993     0.0000 
   H  55    1.7852     1.6041     2.4800     2.3980     2.2860     7.0643 
   H  56    3.7799     4.1416     4.9203     2.1356     1.3414     9.1610 
   H  57    7.3461     6.5895     6.1667     9.4855     9.7464     6.4216 
   H  58    7.3731     6.6778     6.1540     9.5506     9.8781     5.8025 
   H  59    6.5004     5.8150     5.2789     8.6808     9.0196     5.1833 
   H  60    4.2066     3.3300     3.4628     5.9825     6.0171     6.7489 
   H  61    4.7163     3.8566     4.1363     6.2825     6.2076     7.6224 
   H  62    5.4174     4.5435     4.7027     7.0936     7.0526     7.7435 
   H  63    3.8558     4.7107     4.9615     2.1996     2.6818     7.5764 
   H  64    4.5587     5.3939     5.7016     2.6948     2.9967     8.3563 
   H  65    3.3596     2.9436     3.7750     3.7574     3.3700     8.3507 
   H  66    4.7316     4.8212     5.6842     3.5956     2.8161    10.1859 
   H  67    4.5703     4.3589     5.2278     4.2080     3.5651     9.8315 
   H  68    5.1222     5.9135     6.3160     3.0633     3.1429     9.2089 
   H  69    5.1595     5.8808     6.3904     2.9854     2.8384     9.6526 
   H  70    4.2912     5.0047     5.5256     2.1106     1.9901     8.9271 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    2.8059     0.0000 
   H  57    7.6312    10.4344     0.0000 
   H  58    7.8585    10.6608     0.8768     0.0000 
   H  59    7.0306     9.8270     1.2400     0.8767     0.0000 
   H  60    3.7427     6.4417     4.2340     4.7066     4.0436     0.0000 
   H  61    3.9283     6.4520     4.7119     5.2882     4.7066     0.8767 
   H  62    4.7677     7.3264     4.0530     4.7119     4.2340     1.2400 
   H  63    4.5738     3.6656    11.1223    11.0561    10.1799     7.9914 
   H  64    5.0909     3.7365    11.8682    11.8212    10.9446     8.6275 
   H  65    1.6200     3.2400     7.7203     8.1161     7.3668     3.5068 
   H  66    3.2400     1.6199    10.4998    10.8522    10.0703     6.3076 
   H  67    2.8059     2.8059     9.2525     9.6891     8.9588     5.0186 
   H  68    5.3850     3.5607    12.4678    12.4669    11.5907     9.0431 
   H  69    5.1242     2.9436    12.4703    12.5309    11.6592     8.8520 
   H  70    4.2731     2.3279    11.5941    11.6596    10.7888     7.9894 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    0.8768     0.0000 
   H  63    8.3802     9.1567     0.0000 
   H  64    8.9684     9.7672     0.7971     0.0000 
   H  65    3.3136     4.1873     5.9513     6.3574     0.0000 
   H  66    6.0973     6.9627     5.2853     5.3348     2.8059     0.0000 
   H  67    4.6747     5.5143     6.2391     6.4566     1.6200     1.6200 
   H  68    9.3100    10.1369     1.6343     0.8923     6.4868     5.0752 
   H  69    9.0399     9.8890     2.2128     1.6309     6.0492     4.3589 
   H  70    8.1975     9.0408     1.7880     1.5201     5.2782     3.8755 

              H  67      H  68      H  69      H  70
              --------------------------------------------
   H  67    0.0000 
   H  68    6.3607     0.0000 
   H  69    5.7415     0.8768     0.0000 
   H  70    5.1225     1.2400     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.2738659180
   O   2   -0.4793153831
   O   3   -0.4914432412
   O   4   -0.4914425628
   O   5   -0.2488952435
   O   6   -0.4638284822
   O   7   -0.2490775608
   N   8   -0.2820859043
   N   9   -0.2937280934
   C  10    0.1270824137
   C  11    0.0018463495
   C  12    0.0409936288
   C  13   -0.0367135354
   C  14   -0.0231591360
   C  15    0.0827222970
   C  16    0.2333127715
   C  17    0.1067093879
   C  18   -0.0127436108
   C  19    0.3257965223
   C  20   -0.0113624051
   C  21   -0.0231604714
   C  22   -0.0411293112
   C  23    0.1617596898
   C  24    0.1618077957
   C  25   -0.0257523202
   C  26    0.3243205671
   C  27   -0.0472931359
   C  28   -0.0585719060
   C  29   -0.0585719060
   C  30    0.0789623093
   C  31    0.0789623135
   C  32    0.0896999139
   C  33   -0.0615013413
   C  34   -0.0615013413
   C  35   -0.0617417067
   C  36   -0.0305877354
   H  37    0.0619732723
   H  38    0.0336682108
   H  39    0.0336682108
   H  40    0.0514081109
   H  41    0.0514081109
   H  42    0.0553718442
   H  43    0.0576304234
   H  44    0.1233960551
   H  45    0.0658050831
   H  46    0.0658544948
   H  47    0.0288704067
   H  48    0.0288704067
   H  49    0.0249355562
   H  50    0.0249355562
   H  51    0.0249355562
   H  52    0.0313784791
   H  53    0.0313784791
   H  54    0.2951131867
   H  55    0.0620287884
   H  56    0.0620287884
   H  57    0.0659954487
   H  58    0.0659954487
   H  59    0.0659954487
   H  60    0.0659954487
   H  61    0.0659954487
   H  62    0.0659954487
   H  63    0.0694462228
   H  64    0.0694462228
   H  65    0.0617664460
   H  66    0.0617664460
   H  67    0.0617583555
   H  68    0.0262269623
   H  69    0.0262269623
   H  70    0.0262269623


BOND ANGLES
  19    2   54   C2   O3   HO    119.997
  23    3   30  Car   O3   C3    120.009
  24    4   31  Car   O3   C3    120.009
  26    6   32   C2   O3   C3    120.001
  10    8   12   C3  Nam   C3    120.001
  10    8   16   C3  Nam   C2    120.001
  12    8   16   C3  Nam   C2    119.999
  15    9   17   C3   N3   C3    119.998
  15    9   44   C3   N3   HC    120.000
  17    9   44   C3   N3   HC    120.002
   8   10   11  Nam   C3   C3    120.001
   8   10   19  Nam   C3   C2    120.001
   8   10   37  Nam   C3   HC     59.998
  11   10   19   C3   C3   C2    119.999
  11   10   37   C3   C3   HC    179.974
  19   10   37   C2   C3   HC     60.002
  10   11   13   C3   C3  Car    120.001
  10   11   38   C3   C3   HC    160.003
  10   11   39   C3   C3   HC     80.006
  13   11   38  Car   C3   HC     79.996
  13   11   39  Car   C3   HC    159.993
  38   11   39   HC   C3   HC     79.997
   8   12   14  Nam   C3  Car    120.001
   8   12   40  Nam   C3   HC     80.000
   8   12   41  Nam   C3   HC    160.009
  14   12   40  Car   C3   HC    159.999
  14   12   41  Car   C3   HC     79.990
  40   12   41   HC   C3   HC     80.009
  11   13   14   C3  Car  Car    119.998
  11   13   18   C3  Car  Car    119.116
  14   13   18  Car  Car  Car    120.886
  12   14   13   C3  Car  Car    119.998
  12   14   20   C3  Car  Car    119.116
  13   14   20  Car  Car  Car    120.886
   9   15   16   N3   C3   C2    119.998
   9   15   22   N3   C3   C3    120.001
   9   15   42   N3   C3   HC     60.002
  16   15   22   C2   C3   C3    120.001
  16   15   42   C2   C3   HC    179.974
  22   15   42   C3   C3   HC     59.999
   1   16    8   O2   C2  Nam    120.001
   1   16   15   O2   C2   C3    119.998
   8   16   15  Nam   C2   C3    120.001
   9   17   21   N3   C3   C3    119.998
   9   17   26   N3   C3   C2    120.001
   9   17   43   N3   C3   HC     60.003
  21   17   26   C3   C3   C2    120.001
  21   17   43   C3   C3   HC     59.995
  26   17   43   C2   C3   HC    179.974
  13   18   23  Car  Car  Car    119.554
  13   18   45  Car  Car   HC    120.221
  23   18   45  Car  Car   HC    120.225
   2   19    5   O3   C2   O2    119.998
   2   19   10   O3   C2   C3    120.001
   5   19   10   O2   C2   C3    120.001
  14   20   24  Car  Car  Car    119.554
  14   20   46  Car  Car   HC    120.221
  24   20   46  Car  Car   HC    120.225
  17   21   25   C3   C3   C3    119.998
  17   21   47   C3   C3   HC    160.005
  17   21   48   C3   C3   HC     79.998
  25   21   47   C3   C3   HC     79.997
  25   21   48   C3   C3   HC    160.004
  47   21   48   HC   C3   HC     80.007
  15   22   49   C3   C3   HC     89.999
  15   22   50   C3   C3   HC    179.974
  15   22   51   C3   C3   HC     90.001
  49   22   50   HC   C3   HC     90.000
  49   22   51   HC   C3   HC    179.974
  50   22   51   HC   C3   HC     90.000
   3   23   18   O3  Car  Car    120.213
   3   23   24   O3  Car  Car    120.227
  18   23   24  Car  Car  Car    119.560
   4   24   20   O3  Car  Car    120.213
   4   24   23   O3  Car  Car    120.227
  20   24   23  Car  Car  Car    119.560
  21   25   27   C3   C3  Car    120.001
  21   25   52   C3   C3   HC     79.997
  21   25   53   C3   C3   HC    159.996
  27   25   52  Car   C3   HC    160.002
  27   25   53  Car   C3   HC     80.004
  52   25   53   HC   C3   HC     79.999
   6   26    7   O3   C2   O2    120.001
   6   26   17   O3   C2   C3    120.001
   7   26   17   O2   C2   C3    119.999
  25   27   28   C3  Car  Car    119.999
  25   27   29   C3  Car  Car    120.001
  28   27   29  Car  Car  Car    120.001
  27   28   33  Car  Car  Car    120.001
  27   28   55  Car  Car   HC    120.001
  33   28   55  Car  Car   HC    119.998
  27   29   34  Car  Car  Car    120.001
  27   29   56  Car  Car   HC    120.002
  34   29   56  Car  Car   HC    119.998
   3   30   57   O3   C3   HC     90.004
   3   30   58   O3   C3   HC    179.974
   3   30   59   O3   C3   HC     90.005
  57   30   58   HC   C3   HC     90.000
  57   30   59   HC   C3   HC    179.974
  58   30   59   HC   C3   HC     89.991
   4   31   60   O3   C3   HC     90.005
   4   31   61   O3   C3   HC    179.974
   4   31   62   O3   C3   HC     90.004
  60   31   61   HC   C3   HC     89.991
  60   31   62   HC   C3   HC    179.974
  61   31   62   HC   C3   HC     90.000
   6   32   36   O3   C3   C3    120.001
   6   32   63   O3   C3   HC     79.995
   6   32   64   O3   C3   HC    160.002
  36   32   63   C3   C3   HC    160.004
  36   32   64   C3   C3   HC     79.997
  63   32   64   HC   C3   HC     80.007
  28   33   35  Car  Car  Car    119.998
  28   33   65  Car  Car   HC    120.000
  35   33   65  Car  Car   HC    120.002
  29   34   35  Car  Car  Car    120.001
  29   34   66  Car  Car   HC    120.001
  35   34   66  Car  Car   HC    119.998
  33   35   34  Car  Car  Car    119.998
  33   35   67  Car  Car   HC    120.002
  34   35   67  Car  Car   HC    120.000
  32   36   68   C3   C3   HC     90.000
  32   36   69   C3   C3   HC    179.974
  32   36   70   C3   C3   HC     90.000
  68   36   69   HC   C3   HC     90.000
  68   36   70   HC   C3   HC    179.974
  69   36   70   HC   C3   HC     90.000


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


CHIRAL ATOMS
  66   34   35   67      0.026
  66   34   35   67      0.026
  66   34   35   67      0.026