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Barnidipine
Barnidipine ID: API-28803
CAS:104713-75-9
Supplier:APIchem

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SMILES:O([C@H]1CCN(C1)Cc1ccccc1)C(=O)C1=C(NC(=C(C1c1cc([N+](=O)[O-])ccc1)C(=O)OC)C)C	ChemMol.com
FORMULA: C27H29N3O6
MASS: 491.5357
EXACT MASS: 491.2056357
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   O   3    5.1962     4.5826     0.0000 
   O   4    4.5826     3.4641     1.7321     0.0000 
   O   5    6.2450     4.5826     4.5826     3.0000     0.0000 
   O   6    6.0000     4.5826     3.0000     1.7321     1.7321     0.0000 
   N   7    2.5876     3.3805     7.6905     6.8112     7.7055     7.9452 
   N   8    3.0000     3.4641     3.0000     3.4641     6.2450     5.1962 
   N   9    5.5677     4.0000     3.6056     2.0000     1.0000     1.0001 
   C  10    1.0000     2.0000     6.0828     5.2915     6.5574     6.5575 
   C  11    1.7820     1.8365     6.3452     5.3006     6.0934     6.3478 
   C  12    1.7819     2.9962     6.9763     6.2695     7.5330     7.5571 
   C  13    2.5876     2.8220     7.3449     6.2821     6.8739     7.2618 
   C  14    3.5201     4.3771     8.6703     7.8112     8.6384     8.9322 
   C  15    2.6458     2.0000     2.6458     2.0000     4.3589     3.6056 
   C  16    1.7321     1.7321     3.4641     2.9999     5.1961     4.5826 
   C  17    1.0000     1.0000     4.3590     3.6055     5.2915     5.0001 
   C  18    4.3155     4.8972     9.3550     8.3612     8.8693     9.3419 
   C  19    3.4641     3.0000     1.7321     1.7320     4.5826     3.4641 
   C  20    2.0000     2.6458     3.6055     3.6055     6.0827     5.2915 
   C  21    3.0000     1.7321     3.0000     1.7320     3.4641     3.0000 
   C  22    3.6055     3.6056     2.0000     2.6457     5.5678     4.3589 
   C  23    5.2267     5.8918    10.3221     9.3558     9.8444    10.3406 
   C  24    4.3772     4.5906     9.1556     8.0115     8.2132     8.8374 
   C  25    1.7320     3.0000     4.5826     4.5826     6.9282     6.2450 
   C  26    4.0000     2.6458     2.6458     1.0000     2.6457     2.0000 
   C  27    2.6458     1.0001     4.0000     2.6457     3.6055     3.6055 
   C  28    4.3589     3.6055     1.0001     1.0000     4.0000     2.6458 
   C  29    4.5826     4.5826     1.7321     3.0000     6.0000     4.5826 
   C  30    6.0457     6.5220    11.0402     9.9713    10.1958    10.8358 
   C  31    5.3284     5.3755     9.9581     8.7222     8.6311     9.4119 
   C  32    4.5826     3.0000     3.4641     1.7320     1.7320     1.7321 
   C  33    3.4641     1.7321     4.5826     2.9999     2.9999     3.4641 
   C  34    6.0899     6.2951    10.8718     9.6799     9.6305    10.4040 
   C  35    4.3589     2.6458     4.3589     2.6457     2.0000     2.6458 
   C  36    6.0828     5.2915     1.0000     2.0000     4.3589     2.6457 
   H  37    0.9063     1.3812     5.6052     4.7228     5.9396     5.9491 
   H  38    1.5351     1.2165     5.7445     4.6806     5.5625     5.7474 
   H  39    2.2972     1.8741     6.4568     5.2713     5.7550     6.1663 
   H  40    2.2972     3.6113     7.4822     6.8443     8.1531     8.1615 
   H  41    1.5351     3.0386     6.6806     6.1167     7.6208     7.5028 
   H  42    2.8881     2.7401     7.3213     6.1385     6.4752     6.9892 
   H  43    3.1853     3.4115     7.9552     6.8603     7.3031     7.7818 
   H  44    4.0269     4.9764     9.2082     8.3953     9.2585     9.5410 
   H  45    3.2751     4.3573     8.4696     7.7238     8.7659     8.9397 
   H  46    3.2380     2.3716     2.2146     1.3800     3.8787     3.0074 
   H  47    3.3533     4.0131     3.3533     4.0130     6.8428     5.7415 
   H  48    5.3489     6.1759    10.5100     9.6284    10.2707    10.6883 
   H  49    3.9233     4.0055     8.5820     7.4082     7.6005     8.2180 
   H  50    1.1121     2.4825     4.7391     4.5067     6.6400     6.1023 
   H  51    1.8397     3.3533     5.1928     5.1927     7.4716     6.8429 
   H  52    2.3520     3.5505     4.5068     4.7390     7.2581     6.4446 
   H  53    4.3434     3.1409     2.0699     0.3799     2.8292     1.7732 
   H  54    2.0699     0.3800     4.3434     3.1408     4.2100     4.2101 
   H  55    4.5067     4.7390     2.3521     3.5505     6.5442     5.1724 
   H  56    5.1928     5.1928     1.8397     3.3533     6.3328     4.8212 
   H  57    4.7390     4.5067     1.1121     2.4825     5.4719     4.0019 
   H  58    6.6005     7.1285    11.6323    10.5819    10.8117    11.4554 
   H  59    5.5090     5.3589     9.9248     8.6112     8.3170     9.1936 
   H  60    3.5191     1.8397     5.1928     3.6200     3.3533     4.0131 
   H  61    6.6660     6.7899    11.3724    10.1341     9.9366    10.7874 
   H  62    4.8708     3.1408     4.8708     3.1407     1.7732     2.8292 
   H  63    6.3723     5.7167     1.1766     2.5558     4.9753     3.2566 
   H  64    6.6486     5.7745     1.6199     2.3716     4.3318     2.6008 
   H  65    5.8449     4.9081     1.1766     1.4956     3.7437     2.0403 

              N   7      N   8      N   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    5.5614     0.0000 
   N   9    7.2833     5.2915     0.0000 
   C  10    1.6181     4.0000     6.0000     0.0000 
   C  11    1.6181     4.6585     5.6673     1.0000     0.0000 
   C  12    1.0000     4.6585     6.9952     0.9999     1.6180     0.0000 
   C  13    1.0000     5.5614     6.5311     1.6180     1.0000     1.6180 
   C  14    1.0000     6.4404     8.2515     2.5876     2.5876     1.7821 
   C  15    5.0580     2.0000     3.4641     3.4641     3.7046     4.3965 
   C  16    4.2636     1.7320     4.3589     2.6458     3.0883     3.5128 
   C  17    3.3317     2.6458     4.5826     1.7320     2.0885     2.6766 
   C  18    1.7320     7.2933     8.5876     3.3318     3.0609     2.6767 
   C  19    5.9717     1.7320     3.6055     4.3589     4.6797     5.2444 
   C  20    4.5663     1.0000     5.1961     3.0000     3.6778     3.6779 
   C  21    5.0902     3.0000     2.6457     3.6055     3.5686     4.5981 
   C  22    6.1914     1.0000     4.5826     4.5826     5.0880     5.3564 
   C  23    2.6457     8.1696     9.5805     4.2636     4.0554     3.5129 
   C  24    2.0000     7.3726     8.0228     3.3805     2.8221     2.9963 
   C  25    4.0554     1.7321     6.0828     2.6457     3.5128     3.0882 
   C  26    6.0262     3.6055     1.7320     4.5826     4.4633     5.5795 
   C  27    4.3397     3.6055     2.9999     3.0000     2.7495     3.9959 
   C  28    6.7871     2.6457     3.0000     5.1961     5.3931     6.1231 
   C  29    7.1701     1.7320     5.0000     5.5677     6.0880     6.3139 
   C  30    3.4641     9.0252    10.0222     5.0580     4.7031     4.3965 
   C  31    3.0000     8.3107     8.5454     4.3397     3.6928     3.9959 
   C  32    6.2962     4.5826     1.0000     5.0000     4.6832     5.9954 
   C  33    4.7075     4.5826     2.6457     3.6056     3.0936     4.5585 
   C  34    3.6056     9.0895     9.5428     5.0902     4.5513     4.5981 
   C  35    5.7066     5.0000     1.7320     4.5826     4.0935     5.5470 
   C  36    8.5175     4.0000     3.4641     6.9282     7.1027     7.8522 
   H  37    2.1027     3.7593     5.3809     0.6200     0.9063     1.6153 
   H  38    2.1990     4.2025     5.0922     1.1202     0.6200     2.0014 
   H  39    2.0014     5.0316     5.4169     1.6116     0.6200     2.1989 
   H  40    1.1202     5.0316     7.6112     1.6116     2.1989     0.6201 
   H  41    1.6116     4.2026     7.0135     1.1202     2.0014     0.6200 
   H  42    1.6116     5.7748     6.2059     2.0014     1.1202     2.1989 
   H  43    1.1202     6.1708     7.0175     2.1990     1.6117     2.0014 
   H  44    1.5968     6.8836     8.8679     3.1348     3.2017     2.2511 
   H  45    1.0812     6.0941     8.3135     2.4337     2.6728     1.4934 
   H  46    5.5838     2.3716     2.9435     4.0130     4.1622     4.9665 
   H  47    5.8490     0.6200     5.8808     4.3433     5.0793     4.9053 
   H  48    2.8292     8.2247     9.9613     4.4272     4.3522     3.5834 
   H  49    1.7732     6.8978     7.4031     2.9435     2.2804     2.7191 
   H  50    3.5023     2.1115     5.8449     2.0403     2.8931     2.5633 
   H  51    3.8366     2.2901     6.6486     2.6008     3.5509     2.8406 
   H  52    4.6254     1.5201     6.3723     3.2566     4.1326     3.6432 
   H  53    6.5060     3.4849     1.8397     5.0105     4.9754     5.9971 
   H  54    3.7424     3.4849     3.6200     2.3800     2.1744     3.3760 
   H  55    7.0782     1.5200     5.5456     5.5054     6.1137     6.1784 
   H  56    7.7797     2.2901     5.3371     6.1810     6.7080     6.9137 
   H  57    7.3136     2.1114     4.4739     5.6972     6.1252     6.5059 
   H  58    4.0130     9.5645    10.6421     5.6210     5.3040     4.9156 
   H  59    3.3533     8.4508     8.2966     4.5454     3.7935     4.3262 
   H  60    4.4041     5.0104     3.1408     3.4849     2.8259     4.3813 
   H  61    4.2100     9.6626     9.9024     5.6680     5.0849     5.2058 
   H  62    6.0210     5.6200     1.8396     5.0104     4.4304     5.9479 
   H  63    8.8640     4.0478     4.0841     7.2581     7.5007     8.1527 
   H  64    9.0478     4.6200     3.5192     7.4715     7.6005     8.4092 
   H  65    8.2034     4.0477     2.8442     6.6399     6.7383     7.5906 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7820     0.0000 
   C  15    4.7031     6.0457     0.0000 
   C  16    4.0554     5.2268     1.0000     0.0000 
   C  17    3.0608     4.3154     1.7321     1.0001     0.0000 
   C  18    2.0886     1.0000     6.7103     5.9655     5.0064     0.0000 
   C  19    5.6742     6.9460     1.0000     1.7320     2.6458     7.6519 
   C  20    4.5663     5.4574     1.7320     1.0000     1.7321     6.2984 
   C  21    4.5513     6.0899     1.0000     1.7320     2.0000     6.6292 
   C  22    6.0499     7.1211     1.7320     2.0000     3.0000     7.9141 
   C  23    3.0883     1.7320     7.6809     6.9086     5.9655     1.0000 
   C  24    1.8366     1.7320     6.5221     5.8920     4.8972     0.9999 
   C  25    4.2636     4.8529     2.6458     1.7321     2.0000     5.7643 
   C  26    5.4210     7.0227     1.7320     2.6457     3.0000     7.5091 
   C  27    3.6928     5.3284     1.7320     2.0000     1.7321     5.7814 
   C  28    6.3929     7.7768     1.7320     2.6457     3.4641     8.4256 
   C  29    7.0483     8.0874     2.6457     2.9999     4.0000     8.8969 
   C  30    3.7046     2.6458     8.3949     7.6809     6.7103     1.7320 
   C  31    2.7495     2.6458     7.3494     6.7811     5.7813     1.7321 
   C  32    5.5662     7.2701     2.6457     3.4641     3.6056     7.6358 
   C  33    3.9028     5.6505     2.6457     3.0000     2.6458     5.9449 
   C  34    3.5687     3.0000     8.2452     7.6239     6.6292     2.0000 
   C  35    4.8892     6.6453     3.0000     3.6055     3.4641     6.9125 
   C  36    8.1006     9.5082     3.4641     4.3589     5.1962    10.1467 
   H  37    1.8211     3.0990     2.9634     2.2406     1.2582     3.7515 
   H  38    1.6117     3.1853     3.1118     2.5633     1.5713     3.6808 
   H  39    1.1202     2.8881     3.8565     3.3786     2.3947     3.1769 
   H  40    2.0014     1.5352     4.9398     4.0224     3.2402     2.5191 
   H  41    2.1989     2.2972     4.1757     3.2323     2.5190     3.2403 
   H  42    0.6200     2.2972     4.7095     4.1747     3.1768     2.3948 
   H  43    0.6200     1.5350     5.3161     4.6754     3.6807     1.5713 
   H  44    2.3986     0.6200     6.5987     5.7510     4.8667     1.0812 
   H  45    2.0508     0.6200     5.8817     5.0062     4.1543     1.5968 
   H  46    5.1614     6.5787     0.6200     1.6199     2.2901     7.2032 
   H  47    5.9400     6.6806     2.6200     2.2901     3.1408     7.5728 
   H  48    3.4315     1.8397     7.8845     7.0636     6.1548     1.4158 
   H  49    1.3374     1.8396     5.9584     5.3677     4.3684     1.4157 
   H  50    3.6577     4.3436     2.5121     1.5201     1.4956     5.2260 
   H  51    4.1863     4.5488     3.2380     2.2901     2.3716     5.4990 
   H  52    4.8730     5.3855     2.9083     2.1114     2.5558     6.3177 
   H  53    5.9498     7.5057     1.8397     2.8292     3.3533     8.0335 
   H  54    3.1438     4.7362     1.8397     1.7733     1.2347     5.2282 
   H  55    7.0434     7.9603     2.9083     3.0633     4.0477     8.8103 
   H  56    7.6676     8.6904     3.2380     3.6200     4.6201     9.5081 
   H  57    7.1075     8.2591     2.5121     3.0633     4.0478     9.0254 
   H  58    4.3078     3.1408     8.9865     8.2552     7.2922     2.2901 
   H  59    2.9277     3.1408     7.3550     6.8605     5.8632     2.2901 
   H  60    3.5310     5.3066     3.1408     3.3533     2.8292     5.5174 
   H  61    4.1177     3.6200     8.7592     8.1691     7.1710     2.6200 
   H  62    5.1496     6.9265     3.6200     4.2100     4.0131     7.1131 
   H  63    8.5007     9.8455     3.8121     4.6402     5.5323    10.5222 
   H  64    8.5943    10.0426     4.0130     4.9339     5.7415    10.6552 
   H  65    7.7296     9.2005     3.1995     4.1517     4.9156     9.7962 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.0000     0.0000 
   C  21    1.7320     2.6457     0.0000 
   C  22    1.0000     1.7320     2.6457     0.0000 
   C  23    8.6103     7.1834     7.6239     8.8323     0.0000 
   C  24    7.5013     6.3737     6.2952     7.8853     1.7320     0.0000 
   C  25    3.0000     1.0001     3.4641     2.6458     6.5827     5.9833 
   C  26    2.0000     3.4641     1.0000     3.0000     8.5083     7.1029 
   C  27    2.6457     3.0000     1.0000     3.4641     6.7811     5.3756 
   C  28    1.0000     2.9999     2.0000     1.7320     9.4023     8.1910 
   C  29    1.7320     2.6457     3.4641     1.0000     9.8056     8.8831 
   C  30    9.3510     8.0304     8.2452     9.6401     1.0000     2.0000 
   C  31    8.3410     7.3150     7.0347     8.7807     2.0000     1.0000 
   C  32    3.0000     4.3589     1.7320     4.0000     8.6324     7.1094 
   C  33    3.4641     4.0000     1.7320     4.3589     6.9361     5.3841 
   C  34    9.2282     8.0896     7.9791     9.6165     1.7320     1.7320 
   C  35    3.6055     4.5826     2.0000     4.5826     7.8980     6.3096 
   C  36    2.6458     4.5826     3.6055     3.0000    11.1272     9.8817 
   H  37    3.9011     2.7741     3.0177     4.2301     4.7176     3.6553 
   H  38    4.0969     3.2496     2.9486     4.5578     4.6754     3.4116 
   H  39    4.8530     4.0788     3.5567     5.3641     4.1747     2.7402 
   H  40    5.7516     4.0788     5.1907     5.7912     3.2323     3.0386 
   H  41    4.9536     3.2497     4.5082     4.9650     4.0223     3.6113 
   H  42    5.7022     4.7971     4.4266     6.1724     3.3786     1.8742 
   H  43    6.2906     5.1738     5.1334     6.6694     2.5633     1.2166 
   H  44    7.4788     5.9156     6.6800     7.6061     1.4156     2.0295 
   H  45    6.7378     5.1317     6.0268     6.8315     2.1829     2.3451 
   H  46    0.8743     2.2900     0.8743     1.8397     8.1845     6.9564 
   H  47    2.2901     1.4158     3.6200     1.4158     8.4123     7.7229 
   H  48    8.7850     7.2549     7.9010     8.9396     0.6200     2.2900 
   H  49    6.9448     5.9034     5.6977     7.3667     2.2900     0.6200 
   H  50    3.0634     1.1767     3.1995     2.9083     6.0754     5.3995 
   H  51    3.6200     1.6200     4.0130     3.2380     6.2619     5.8150 
   H  52    3.0634     1.1766     3.8121     2.5121     7.1079     6.5738 
   H  53    1.7733     3.5192     1.4158     2.7431     9.0302     7.6636 
   H  54    2.8292     2.7431     1.4158     3.5192     6.2258     4.8796 
   H  55    2.1114     2.5120     3.8121     1.1766     9.6895     8.8662 
   H  56    2.2901     3.2380     4.0130     1.6200    10.4117     9.5021 
   H  57    1.5200     2.9082     3.1995     1.1766     9.9590     8.9431 
   H  58    9.9362     8.5738     8.8542    10.2024     1.4158     2.6199 
   H  59    8.3537     7.4650     6.9596     8.8568     2.6200     1.4158 
   H  60    4.0130     4.3433     2.2901     4.8708     6.4966     4.8948 
   H  61    9.7485     8.6635     8.4500    10.1663     2.2900     2.2900 
   H  62    4.2100     5.1927     2.6200     5.1927     8.0821     6.4415 
   H  63    2.9083     4.7390     4.0750     3.0634    11.4925    10.3023 
   H  64    3.2380     5.1927     4.0601     3.6200    11.6415    10.3548 
   H  65    2.5121     4.5067     3.1879     3.0634    10.7851     9.4830 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    4.3589     0.0000 
   C  27    3.6056     1.7320     0.0000 
   C  28    4.0000     1.7320     2.9999     0.0000 
   C  29    3.4641     3.6055     4.3589     2.0000     0.0000 
   C  30    7.4839     9.0807     7.3495    10.0954    10.6254     0.0000 
   C  31    6.9625     7.7794     6.0769     8.9780     9.7805     1.7321 
   C  32    5.1962     1.0000     2.0000     2.6457     4.5826     9.1087 
   C  33    4.5826     2.0000     1.0000     3.6055     5.1961     7.3841 
   C  34    7.6539     8.7478     7.0348     9.9004    10.6139     0.9999 
   C  35    5.2915     1.7320     1.7320     3.4641     5.2915     8.3067 
   C  36    5.5678     3.0000     4.5826     1.7321     2.6458    11.8052 
   H  37    2.6332     3.9834     2.3811     4.6883     5.2279     5.4522 
   H  38    3.2322     3.8479     2.1431     4.7851     5.5565     5.3161 
   H  39    4.0223     4.3712     2.6401     5.4781     6.3603     4.7095 
   H  40    3.3785     6.1778     4.6113     6.6560     6.7244     4.1757 
   H  41    2.5634     5.5057     4.0277     5.8760     5.8951     4.9398 
   H  42    4.6109     5.2294     3.5014     6.3455     7.1718     3.8565 
   H  43    4.8338     5.9794     4.2474     6.9980     7.6675     3.1118 
   H  44    5.2464     7.6218     5.9358     8.3307     8.5581     2.4059 
   H  45    4.4499     6.9896     5.3403     7.6111     7.7764     3.1512 
   H  46    3.2380     1.2347     1.8396     1.2347     2.6008     8.8653 
   H  47    1.8397     4.2100     4.2100     3.1407     1.8396     9.2997 
   H  48    6.5850     8.8145     7.1003     9.6149     9.8958     1.4158 
   H  49    5.5821     6.4926     4.7682     7.6106     8.3664     2.6199 
   H  50    0.6200     4.1517     3.1880     4.0478     3.8121     6.9538 
   H  51    0.6200     4.9340     4.0601     4.6200     4.0130     7.1943 
   H  52    0.6200     4.6403     4.0750     4.0477     3.1995     8.0270 
   H  53    4.4727     0.6201     2.2901     1.2346     3.2069     9.6304 
   H  54    3.2069     2.2901     0.6201     3.3533     4.4726     6.8310 
   H  55    3.1995     4.0750     4.6402     2.5558     0.6200    10.5423 
   H  56    4.0131     4.0601     4.9340     2.3716     0.6201    11.2377 
   H  57    3.8121     3.1879     4.1517     1.4956     0.6200    10.7437 
   H  58    7.9937     9.6957     7.9640    10.6929    11.1830     0.6200 
   H  59    7.1901     7.6462     5.9789     8.9338     9.8556     2.2901 
   H  60    4.8212     2.6200     1.4158     4.2100     5.7415     6.8911 
   H  61    8.2502     9.1864     7.4895    10.3933    11.1652     1.4157 
   H  62    5.8809     2.2901     2.2901     4.0130     5.8808     8.4227 
   H  63    5.6973     3.5505     5.0675     2.1115     2.5121    12.2009 
   H  64    6.1810     3.3533     5.0104     2.2901     3.2380    12.2965 
   H  65    5.5055     2.4825     4.1339     1.5201     2.9083    11.4296 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    7.6806     0.0000 
   C  33    5.9499     1.7320     0.0000 
   C  34    1.0001     8.6722     6.9405     0.0000 
   C  35    6.8142     1.0000     1.0000     7.8122     0.0000 
   C  36   10.6394     3.6056     5.0000    11.5782     4.5826     0.0000 
   H  37    4.5640     4.3809     2.9990     5.3864     3.9693     6.4171 
   H  38    4.2474     4.1009     2.5698     5.1334     3.5660     6.4894 
   H  39    3.5014     4.4593     2.7835     4.4267     3.7690     7.1517 
   H  40    4.0277     6.6112     5.1775     4.5082     6.1667     8.3789 
   H  41    4.6113     6.0167     4.7021     5.1908     5.6656     7.5907 
   H  42    2.6401     5.2690     3.5603     3.5567     4.5196     8.0220 
   H  43    2.1431     6.0699     4.3740     2.9486     5.3416     8.6998 
   H  44    2.8114     7.8849     6.2701     2.9560     7.2652    10.0628 
   H  45    3.2657     7.3200     5.7660     3.5889     6.7660     9.3416 
   H  46    7.7458     2.2146     2.6008     8.6660     2.7431     2.9436 
   H  47    8.6810     5.1927     5.1927     9.4223     5.6200     4.3433 
   H  48    2.6200     8.9976     7.3263     2.2900     8.3033    11.3459 
   H  49    1.4157     6.4896     4.7641     2.2901     5.6910     9.2919 
   H  50    6.3717     4.9156     4.1339     7.0851     4.9081     5.6973 
   H  51    6.8090     5.7415     5.0104     7.4387     5.7745     6.1810 
   H  52    7.5581     5.5322     5.0675     8.2301     5.7166     5.5055 
   H  53    8.3625     1.4158     2.6200     9.3241     2.2901     2.3800 
   H  54    5.6314     2.6200     1.4158     6.5681     2.2901     5.0105 
   H  55    9.7909     5.0675     5.5322    10.5891     5.7166     3.2567 
   H  56   10.4005     5.0104     5.7415    11.2325     5.7745     2.6008 
   H  57    9.8094     4.1339     4.9155    10.6747     4.9081     2.0404 
   H  58    2.2901     9.7286     8.0041     1.4157     8.9261    12.4065 
   H  59    0.6200     7.4702     5.7522     1.4158     6.5663    10.5608 
   H  60    5.4073     2.2901     0.6201     6.4035     1.4158     5.6200 
   H  61    1.4158     9.0592     7.3329     0.6200     8.1707    12.0549 
   H  62    6.8637     1.4158     1.4158     7.8637     0.6200     5.0104 
   H  63   11.0868     4.2047     5.5456    12.0117     5.1724     0.6200 
   H  64   11.0860     3.8242     5.3370    12.0371     4.8212     0.6200 
   H  65   10.2099     3.0148     4.4738    11.1624     4.0019     0.6200 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.6568     0.0000 
   H  39    1.3910     0.8297     0.0000 
   H  40    2.2303     2.6163     2.7508     0.0000 
   H  41    1.7042     2.2381     2.6163     0.8296     0.0000 
   H  42    2.0264     1.6170     0.8704     2.6163     2.7509     0.0000 
   H  43    2.4398     2.2130     1.6170     2.2381     2.6163     0.8297 
   H  44    3.6740     3.7937     3.5076     1.8685     2.6874     2.8964 
   H  45    3.0093     3.2222     3.0826     1.0715     1.8936     2.6353 
   H  46    3.4811     3.5521     4.2450     5.5230     4.7722     5.1117 
   H  47    4.1732     4.6646     5.4935     5.2177     4.3996     6.1995 
   H  48    4.9318     4.9666     4.5447     3.2065     4.0283     3.7970 
   H  49    3.1483     2.8479     2.1412     2.8834     3.3383     1.2711 
   H  50    2.0141     2.6195     3.4040     2.9203     2.0911     3.9933 
   H  51    2.7324     3.3737     4.1109     3.0300     2.2588     4.6021 
   H  52    3.2527     3.8472     4.6411     3.8819     3.0883     5.2291 
   H  53    4.4299     4.3560     4.9248     6.5812     5.8721     5.7896 
   H  54    1.7611     1.5579     2.1426     3.9913     3.4137     3.0130 
   H  55    5.2274     5.6190     6.4397     6.5439     5.7162     7.2192 
   H  56    5.8469     6.1760     6.9786     7.3120     6.4823     7.7915 
   H  57    5.3013     5.5629     6.3409     6.9557     6.1317     7.1778 
   H  58    6.0352     5.9193     5.3247     4.6480     5.4358     4.4742 
   H  59    4.6919     4.2991     3.5046     4.4314     4.9462     2.6865 
   H  60    2.9133     2.3843     2.4188     4.9909     4.6034     3.1228 
   H  61    5.9388     5.6520     4.9159     5.1266     5.8022     4.0520 
   H  62    4.4092     3.9481     4.0388     6.5642     6.1134     4.7232 
   H  63    6.7749     6.8949     7.5883     8.6565     7.8523     8.4563 
   H  64    6.9452     6.9832     7.6168     8.9458     8.1655     8.4866 
   H  65    6.1015     6.1198     6.7440     8.1391     7.3720     7.6135 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    2.1071     0.0000 
   H  45    1.9700     0.7971     0.0000 
   H  46    5.7649     7.1441     6.4427     0.0000 
   H  47    6.5381     7.0851     6.2889     2.9788     0.0000 
   H  48    2.9679     1.3414     2.1355     8.4129     8.4243     0.0000 
   H  49    0.7493     2.2859     2.3979     6.3761     7.2765     2.8058 
   H  50    4.2361     4.7736     3.9829     3.1297     2.3470     6.1149 
   H  51    4.7182     4.8886     4.0935     3.8389     2.2901     6.2144 
   H  52    5.4366     5.7473     4.9506     3.4558     1.4245     7.0782 
   H  53    6.5216     8.0956     7.4376     1.2347     4.0601     9.3150 
   H  54    3.7196     5.3392     4.7300     2.1302     4.0601     6.5245 
   H  55    7.6577     8.4003     7.6092     2.9813     1.4244     9.7416 
   H  56    8.2867     9.1536     8.3688     3.1408     2.2901    10.4928 
   H  57    7.7272     8.7570     7.9884     2.3258     2.3470    10.0858 
   H  58    3.7217     2.8161     3.5956     9.4647     9.8198     1.6200 
   H  59    2.3673     3.3700     3.7574     7.7109     8.8549     3.2400 
   H  60    3.9500     5.9259     5.4802     3.1644     5.6083     6.9174 
   H  61    3.4998     3.5650     4.2079     9.1608    10.0074     2.8059 
   H  62    5.5528     7.5456     7.0947     3.3533     6.2400     8.5200 
   H  63    9.1077    10.3846     9.6460     3.3461     4.3108    11.6851 
   H  64    9.1858    10.6054     9.8944     3.4641     4.9591    11.8770 
   H  65    8.3181     9.7697     9.0694     2.6270     4.4626    11.0312 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    4.9826     0.0000 
   H  51    5.4659     0.8768     0.0000 
   H  52    6.1856     1.2399     0.8768     0.0000 
   H  53    7.0577     4.3483     5.0728     4.6766     0.0000 
   H  54    4.2838     2.7290     3.6055     3.7269     2.8060     0.0000 
   H  55    8.3754     3.6267     3.6980     2.8441     3.7269     4.6766 
   H  56    8.9863     4.3935     4.5380     3.6981     3.6055     5.0728 
   H  57    8.4033     4.0841     4.3934     3.6267     2.7290     4.3482 
   H  58    3.2399     7.4787     7.6776     8.5226    10.2428     7.4412 
   H  59    1.6201     6.5853     7.0855     7.7972     8.2436     5.5815 
   H  60    4.2766     4.3206     5.1927     5.3469     3.2401     1.6200 
   H  61    2.8059     7.6758     8.0460     8.8308     9.7728     7.0472 
   H  62    5.8299     5.4780     6.3493     6.3190     2.8059     2.8059 
   H  63    9.7219     5.8895     6.2979     5.5678     2.9333     5.4575 
   H  64    9.7577     6.2979     6.7954     6.1249     2.7430     5.4752 
   H  65    8.8844     5.5678     6.1249     5.5127     1.8689     4.6037 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    0.8769     0.0000 
   H  57    1.2399     0.8768     0.0000 
   H  58   11.0838    11.7927    11.3155     0.0000 
   H  59    9.9045    10.4749     9.8454     2.8059     0.0000 
   H  60    6.0473     6.3006     5.4888     7.5104     5.1812     0.0000 
   H  61   11.1557    11.7847    11.2091     1.6200     1.6200     6.7752 
   H  62    6.3190     6.3493     5.4779     9.0385     6.5644     1.6200 
   H  63    3.0875     2.3258     1.9642    12.7957    11.0320     6.1647 
   H  64    3.8414     3.1407     2.6423    12.9020    10.9824     5.9543 
   H  65    3.5282     2.9813     2.2884    12.0366    10.1057     5.0926 

              H  61      H  62      H  63      H  64      H  65
              -------------------------------------------------------
   H  61    0.0000 
   H  62    8.1820     0.0000 
   H  63   12.5024     5.6146     0.0000 
   H  64   12.4995     5.1927     0.8768     0.0000 
   H  65   11.6232     4.4107     1.2399     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.4566967702
   O   2   -0.2452190101
   O   3   -0.4646129308
   O   4   -0.2452394404
   O   5   -0.5760392074
   O   6    0.0414410508
   N   7   -0.2945499608
   N   8   -0.3206844679
   N   9    0.0796014190
   C  10    0.1171710599
   C  11   -0.0016260034
   C  12    0.0364367106
   C  13    0.0027424771
   C  14    0.0241699498
   C  15    0.0508156393
   C  16    0.0651628544
   C  17    0.3378372118
   C  18   -0.0333605364
   C  19    0.0651428422
   C  20    0.0156846245
   C  21   -0.0286713892
   C  22    0.0156843648
   C  23   -0.0573431633
   C  24   -0.0573431633
   C  25   -0.0259926711
   C  26    0.0196614620
   C  27   -0.0572498306
   C  28    0.3372768204
   C  29   -0.0259926722
   C  30   -0.0614605279
   C  31   -0.0614605279
   C  32    0.2734361119
   C  33   -0.0550641877
   C  34   -0.0617406695
   C  35    0.0156030033
   C  36    0.0819856449
   H  37    0.0747149064
   H  38    0.0313615736
   H  39    0.0313615736
   H  40    0.0462847118
   H  41    0.0462847118
   H  42    0.0427782824
   H  43    0.0427782824
   H  44    0.0475650214
   H  45    0.0475650214
   H  46    0.0451425913
   H  47    0.1515718967
   H  48    0.0620699700
   H  49    0.0620699700
   H  50    0.0289969974
   H  51    0.0289969974
   H  52    0.0289969974
   H  53    0.0688219538
   H  54    0.0620624960
   H  55    0.0289969974
   H  56    0.0289969974
   H  57    0.0289969974
   H  58    0.0617669589
   H  59    0.0617669589
   H  60    0.0619758149
   H  61    0.0617583596
   H  62    0.0685170150
   H  63    0.0660979430
   H  64    0.0660979430
   H  65    0.0660979430


BOND ANGLES
  10    1   17   C3   O3   C2    119.999
  28    3   36   C2   O3   C3    120.001
  12    7   13   C3   N3   C3    107.995
  12    7   14   C3   N3   C3    126.006
  13    7   14   C3   N3   C3    125.999
  20    8   22   C2  Npl   C2    119.999
  20    8   47   C2  Npl   HC    120.001
  22    8   47   C2  Npl   HC    120.001
   5    9    6   O-  Ntr   O2    119.998
   5    9   32   O-  Ntr  Car    120.001
   6    9   32   O2  Ntr  Car    120.001
   1   10   11   O3   C3   C3    125.999
   1   10   12   O3   C3   C3    126.000
   1   10   37   O3   C3   HC     63.001
  11   10   12   C3   C3   C3    108.001
  11   10   37   C3   C3   HC     62.998
  12   10   37   C3   C3   HC    170.999
  10   11   13   C3   C3   C3    107.997
  10   11   38   C3   C3   HC     84.001
  10   11   39   C3   C3   HC    168.002
  13   11   38   C3   C3   HC    168.001
  13   11   39   C3   C3   HC     84.001
  38   11   39   HC   C3   HC     84.001
   7   12   10   N3   C3   C3    108.006
   7   12   40   N3   C3   HC     84.000
   7   12   41   N3   C3   HC    167.984
  10   12   40   C3   C3   HC    167.994
  10   12   41   C3   C3   HC     84.010
  40   12   41   HC   C3   HC     83.984
   7   13   11   N3   C3   C3    108.002
   7   13   42   N3   C3   HC    167.999
   7   13   43   N3   C3   HC     84.001
  11   13   42   C3   C3   HC     83.999
  11   13   43   C3   C3   HC    167.997
  42   13   43   HC   C3   HC     83.998
   7   14   18   N3   C3  Car    120.003
   7   14   44   N3   C3   HC    160.000
   7   14   45   N3   C3   HC     79.999
  18   14   44  Car   C3   HC     79.998
  18   14   45  Car   C3   HC    159.999
  44   14   45   HC   C3   HC     80.001
  16   15   19   C2   C3   C2    119.999
  16   15   21   C2   C3  Car    120.001
  16   15   46   C2   C3   HC    179.974
  19   15   21   C2   C3  Car    120.001
  19   15   46   C2   C3   HC     60.002
  21   15   46  Car   C3   HC     59.998
  15   16   17   C3   C2   C2    120.001
  15   16   20   C3   C2   C2    120.001
  17   16   20   C2   C2   C2    119.998
   1   17    2   O3   C2   O2    120.001
   1   17   16   O3   C2   C2    120.001
   2   17   16   O2   C2   C2    119.998
  14   18   23   C3  Car  Car    120.003
  14   18   24   C3  Car  Car    120.000
  23   18   24  Car  Car  Car    119.998
  15   19   22   C3   C2   C2    120.001
  15   19   28   C3   C2   C2    119.999
  22   19   28   C2   C2   C2    120.001
   8   20   16  Npl   C2   C2    120.001
   8   20   25  Npl   C2   C3    120.001
  16   20   25   C2   C2   C3    119.998
  15   21   26   C3  Car  Car    120.001
  15   21   27   C3  Car  Car    120.001
  26   21   27  Car  Car  Car    119.999
   8   22   19  Npl   C2   C2    120.001
   8   22   29  Npl   C2   C3    119.999
  19   22   29   C2   C2   C3    120.001
  18   23   30  Car  Car  Car    120.003
  18   23   48  Car  Car   HC    120.000
  30   23   48  Car  Car   HC    119.997
  18   24   31  Car  Car  Car    120.008
  18   24   49  Car  Car   HC    119.998
  31   24   49  Car  Car   HC    119.994
  20   25   50   C2   C3   HC     90.004
  20   25   51   C2   C3   HC    179.974
  20   25   52   C2   C3   HC     89.996
  50   25   51   HC   C3   HC     90.000
  50   25   52   HC   C3   HC    179.974
  51   25   52   HC   C3   HC     90.000
  21   26   32  Car  Car  Car    120.001
  21   26   53  Car  Car   HC    120.002
  32   26   53  Car  Car   HC    119.997
  21   27   33  Car  Car  Car    120.001
  21   27   54  Car  Car   HC    120.002
  33   27   54  Car  Car   HC    119.997
   3   28    4   O3   C2   O2    119.998
   3   28   19   O3   C2   C2    120.001
   4   28   19   O2   C2   C2    120.001
  22   29   55   C2   C3   HC     89.999
  22   29   56   C2   C3   HC    179.974
  22   29   57   C2   C3   HC     90.001
  55   29   56   HC   C3   HC     90.005
  55   29   57   HC   C3   HC    179.974
  56   29   57   HC   C3   HC     89.995
  23   30   34  Car  Car  Car    120.000
  23   30   58  Car  Car   HC    120.002
  34   30   58  Car  Car   HC    119.998
  24   31   34  Car  Car  Car    119.990
  24   31   59  Car  Car   HC    120.013
  34   31   59  Car  Car   HC    119.997
   9   32   26  Ntr  Car  Car    120.001
   9   32   35  Ntr  Car  Car    119.999
  26   32   35  Car  Car  Car    120.001
  27   33   35  Car  Car  Car    120.001
  27   33   60  Car  Car   HC    119.997
  35   33   60  Car  Car   HC    120.002
  30   34   31  Car  Car  Car    120.003
  30   34   61  Car  Car   HC    120.003
  31   34   61  Car  Car   HC    119.994
  32   35   33  Car  Car  Car    119.999
  32   35   62  Car  Car   HC    120.001
  33   35   62  Car  Car   HC    120.001
   3   36   63   O3   C3   HC     90.001
   3   36   64   O3   C3   HC    179.974
   3   36   65   O3   C3   HC     89.999
  63   36   64   HC   C3   HC     90.000
  63   36   65   HC   C3   HC    179.974
  64   36   65   HC   C3   HC     90.000


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


CHIRAL ATOMS
  60   33   35   62      0.026
  60   33   35   62      0.026