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Lacidipine
Lacidipine ID: API-28910
CAS:103890-78-4
Supplier:APIchem

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SMILES:O(C(=O)C1=C(NC(=C(C1c1c(cccc1)/C=C/C(=O)OC(C)(C)C)C(=O)OCC)C)C)CC	ChemMol.com
FORMULA: C26H33NO6
MASS: 455.5433
EXACT MASS: 455.2307878
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    5.1962     0.0000 
   O   3    5.0000     7.2111     0.0000 
   O   4    1.0000     5.2915     4.0000     0.0000 
   O   5    4.5826     1.7321     5.5677     4.3589     0.0000 
   O   6    3.6055     7.0000     1.7320     2.6457     5.5677     0.0000 
   N   7    3.0000     3.0000     7.0000     3.6056     3.4641     6.0828 
   C   8    2.6458     2.6458     5.1962     2.6458     2.0000     4.5826 
   C   9    1.7320     3.4642     5.2915     2.0000     3.0000     4.3589 
   C  10    3.4641     1.7321     6.0828     3.6055     1.7320     5.5677 
   C  11    3.0000     3.0000     4.3589     2.6458     1.7320     4.0000 
   C  12    2.0000     3.6056     6.2450     2.6457     3.6056     5.1961 
   C  13    3.6055     2.0000     6.9282     4.0000     2.6457     6.2450 
   C  14    2.6457     4.0001     3.4641     2.0000     2.6458     2.9999 
   C  15    4.0000     2.6458     4.5826     3.6055     1.0000     4.5826 
   C  16    1.0000     4.3590     4.5826     1.0000     3.6055     3.4641 
   C  17    4.3589     1.0001     6.2450     4.3589     1.0000     6.0000 
   C  18    4.5826     1.7321     7.8102     5.0000     3.0000     7.2111 
   C  19    1.7320     4.5826     6.5574     2.6457     4.5826     5.2915 
   C  20    3.4641     4.5827     2.6457     2.6457     3.0000     2.6457 
   C  21    4.5826     3.4641     4.0000     4.0000     1.7320     4.3589 
   C  22    2.6457     5.0001     2.6457     1.7320     3.6055     2.0000 
   C  23    4.3589     4.3589     3.0000     3.6056     2.6457     3.4641 
   C  24    5.5678     8.1854     1.0000     4.5826     6.5574     2.0000 
   C  25    3.6055     5.5678     1.7320     2.6457     4.0000     1.7320 
   C  26    6.2450     9.1652     2.0000     5.2915     7.5499     2.6458 
   C  27    6.3765     8.4536     1.4142     5.3785     6.7625     2.9093 
   C  28    4.8311     8.0335     1.4142     3.8823     6.5013     1.2393 
   C  29    1.0000     5.2915     6.0000     2.0000     5.0000     4.5826 
   C  30    6.0828     1.0000     7.5499     6.0828     2.0000     7.5498 
   C  31    4.0000     6.5575     1.0000     3.0000     5.0000     1.0000 
   C  32    6.9282     1.7320     8.5440     7.0000     3.0000     8.5440 
   C  33    1.7320     6.2450     6.5574     2.6457     6.0000     5.0000 
   H  34    2.2146     3.2380     4.6695     2.0698     2.3716     3.9754 
   H  35    3.3533     3.3533     7.5792     4.0601     4.0130     6.6018 
   H  36    4.3433     2.0699     5.1927     4.0601     0.3800     5.1927 
   H  37    2.3521     4.5068     7.1346     3.2567     4.7391     5.9015 
   H  38    1.8397     5.1928     6.8179     2.8292     5.1927     5.4428 
   H  39    1.1121     4.7391     5.9890     2.0403     4.5067     4.6842 
   H  40    4.7390     1.1121     7.5557     5.0383     2.4825     7.0878 
   H  41    5.1928     1.8397     8.3705     5.6200     3.3533     7.8144 
   H  42    4.5067     2.3521     8.1044     5.0383     3.5506     7.3846 
   H  43    3.5191     5.1928     2.0699     2.6008     3.6200     2.0698 
   H  44    5.1927     3.5192     4.3433     4.6200     1.8397     4.8707 
   H  45    2.2146     5.3371     2.8292     1.2347     4.0601     1.7732 
   H  46    4.8708     4.8708     2.7431     4.0601     3.1407     3.5191 
   H  47    4.0601     5.3763     1.8397     3.1408     3.7288     2.2901 
   H  48    5.8322     9.0685     2.0939     4.9080     7.5040     2.2884 
   H  49    6.7056     9.7747     2.6200     5.7745     8.1660     3.1408 
   H  50    6.6898     9.3023     2.0939     5.7166     7.6458     3.0874 
   H  51    6.7368     9.0426     1.9038     5.7474     7.3605     3.1762 
   H  52    6.9032     8.6739     1.9038     5.9033     6.9592     3.4981 
   H  53    6.0584     7.8695     1.0697     5.0589     6.1690     2.7583 
   H  54    4.4028     7.4163     1.0698     3.4258     5.8815     0.8248 
   H  55    4.4266     8.0008     1.9038     3.5214     6.5435     1.0062 
   H  56    5.2976     8.6511     1.9038     4.3791     7.1213     1.7778 
   H  57    5.7469     1.0812     6.9482     5.6637     1.4332     7.0008 
   H  58    6.5338     1.5967     7.6120     6.4607     2.1944     7.7496 
   H  59    1.0813     4.6716     5.9240     1.9885     4.4225     4.6340 
   H  60    1.5967     5.2294     6.5860     2.5913     5.1440     5.1957 
   H  61    2.1115     6.1022     7.0589     3.0875     6.0319     5.5457 
   H  62    2.2901     6.8429     6.9530     3.1408     6.6200     5.3371 
   H  63    1.5200     6.4446     6.0780     2.2884     6.0319     4.4739 
   H  64    7.2581     2.1114     8.5036     7.2530     3.0634     8.6289 
   H  65    7.4715     2.2900     9.1610     7.5792     3.6200     9.1610 
   H  66    6.6399     1.5200     8.6289     6.7943     3.0634     8.5035 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.7321     1.0001     0.0000 
   C  10    1.7320     1.0000     1.7321     0.0000 
   C  11    3.0000     1.0000     1.7321     1.7320     0.0000 
   C  12    1.0001     1.7321     1.0000     2.0000     2.6458     0.0000 
   C  13    1.0000     1.7320     2.0000     1.0000     2.6457     1.7321 
   C  14    3.6056     1.7321     2.0000     2.6458     1.0001     3.0000 
   C  15    3.6055     1.7320     2.6458     2.0000     1.0000     3.4641 
   C  16    2.6458     1.7321     1.0000     2.6458     2.0000     1.7320 
   C  17    2.6457     1.7320     2.6458     1.0000     2.0000     3.0000 
   C  18    1.7320     2.6457     3.0000     1.7320     3.4641     2.6458 
   C  19    1.7321     2.6458     1.7320     3.0000     3.4641     1.0000 
   C  20    4.5826     2.6458     3.0000     3.4641     1.7321     4.0000 
   C  21    4.5826     2.6457     3.4641     3.0000     1.7320     4.3589 
   C  22    4.3589     2.6458     2.6457     3.6056     2.0000     3.6055 
   C  23    5.0000     3.0000     3.6056     3.6055     2.0000     4.5826 
   C  24    7.8102     6.0828     6.0827     7.0000     5.2915     7.0000 
   C  25    5.2915     3.4641     3.6055     4.3589     2.6458     4.5826 
   C  26    8.6603     7.0000     6.9282     7.9373     6.2450     7.8102 
   C  27    8.4059     6.5724     6.7028     7.4294     5.6977     7.6590 
   C  28    7.3034     5.7275     5.5742     6.6936     5.0533     6.4296 
   C  29    2.6458     3.0000     2.0000     3.6055     3.6056     1.7320 
   C  30    4.0000     3.4641     4.3590     2.6458     3.6055     4.5826 
   C  31    6.0828     4.3589     4.3589     5.2915     3.6056     5.2915 
   C  32    4.5826     4.3589     5.1962     3.4641     4.5826     5.2915 
   C  33    3.4641     4.0000     2.9999     4.5826     4.5826     2.6457 
   H  34    2.3716     0.6201     0.8743     1.6200     0.8743     1.8397 
   H  35    0.6200     2.6200     2.2901     2.2901     3.6200     1.4158 
   H  36    3.4849     1.8396     2.8292     1.7732     1.4157     3.5192 
   H  37    1.5201     2.9084     2.1115     3.0635     3.8122     1.1766 
   H  38    2.2901     3.2380     2.2900     3.6200     4.0130     1.6199 
   H  39    2.1115     2.5121     1.5200     3.0634     3.1995     1.1766 
   H  40    2.1114     2.5121     3.0634     1.5200     3.1995     2.9083 
   H  41    2.2901     3.2380     3.6201     2.2901     4.0130     3.2380 
   H  42    1.5200     2.9083     3.0635     2.1115     3.8121     2.5121 
   H  43    5.0104     3.1408     3.3533     4.0130     2.2901     4.3433 
   H  44    5.0104     3.1407     4.0130     3.3533     2.2900     4.8708 
   H  45    4.3318     2.8292     2.6008     3.8242     2.3716     3.4849 
   H  46    5.6200     3.6200     4.2101     4.2100     2.6200     5.1927 
   H  47    5.4428     3.5191     3.8242     4.3318     2.6008     4.8212 
   H  48    8.3675     6.7943     6.6399     7.7565     6.1022     7.4843 
   H  49    9.2024     7.5792     7.4716     8.5255     6.8429     8.3333 
   H  50    8.9863     7.2530     7.2581     8.1613     6.4446     8.1703 
   H  51    8.8941     7.0993     7.1772     7.9775     6.2489     8.1157 
   H  52    8.8122     6.9313     7.1308     7.7487     6.0197     8.1027 
   H  53    7.9363     6.0630     6.2540     6.8935     5.1622     7.2266 
   H  54    6.7576     5.1350     5.0256     6.0933     4.4408     5.9080 
   H  55    7.0423     5.5863     5.3292     6.5731     5.0012     6.1314 
   H  56    7.8603     6.3253     6.1365     7.2972     5.6675     6.9674 
   H  57    3.9399     3.1021     4.0507     2.4059     3.1101     4.3997 
   H  58    4.5875     3.8917     4.8282     3.1512     3.8981     5.1245 
   H  59    2.0783     2.4267     1.4331     2.9898     3.1103     1.1266 
   H  60    2.3875     3.1671     2.1943     3.6167     3.8982     1.6278 
   H  61    3.1995     4.0478     3.0634     4.5067     4.7391     2.5120 
   H  62    4.0131     4.6201     3.6200     5.1928     5.1928     3.2380 
   H  63    3.8121     4.0478     3.0633     4.7390     4.5067     2.9082 
   H  64    5.0675     4.6402     5.5323     3.8121     4.7390     5.7167 
   H  65    5.0104     4.9339     5.7415     4.0130     5.1927     5.7745 
   H  66    4.1339     4.1517     4.9156     3.1995     4.5067     4.9081 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.4641     0.0000 
   C  15    3.0000     1.7321     0.0000 
   C  16    3.0000     1.7320     3.0000     0.0000 
   C  17    1.7320     3.0000     1.7320     3.4641     0.0000 
   C  18    1.0000     4.3589     3.6055     4.0000     2.0000     0.0000 
   C  19    2.6458     3.6055     4.3589     2.0000     4.0000     3.4641 
   C  20    4.3589     1.0000     2.0000     2.6457     3.6056     5.1962 
   C  21    4.0000     2.0000     1.0000     3.6056     2.6457     4.5826 
   C  22    4.3589     1.0000     2.6458     2.0000     4.0000     5.2915 
   C  23    4.5826     1.7321     1.7320     3.4641     3.4641     5.2915 
   C  24    7.8102     4.3589     5.5677     5.2915     7.2111     8.7178 
   C  25    5.1962     1.7320     3.0000     3.0000     4.5826     6.0828 
   C  26    8.7178     5.2915     6.5575     6.0828     8.1854     9.6437 
   C  27    8.3023     4.8439     5.8079     5.9940     7.5142     9.1612 
   C  28    7.4210     4.0664     5.5016     4.6981     7.0381     8.3709 
   C  29    3.4641     3.4641     4.5826     1.7320     4.5826     4.3589 
   C  30    3.0000     4.5826     3.0000     5.1962     1.7321     2.6458 
   C  31    6.0828     2.6457     4.0000     3.6055     5.5677     7.0000 
   C  32    3.6055     5.5678     4.0000     6.0828     2.6458     3.0000 
   C  33    4.3589     4.3589     5.5677     2.6457     5.5677     5.1961 
   H  34    2.2901     1.2347     1.8397     1.2347     2.2901     3.2380 
   H  35    1.4158     4.2101     4.2100     3.1408     3.1407     1.8396 
   H  36    2.7431     2.2901     0.6200     3.3533     1.2347     3.2069 
   H  37    2.5121     4.0751     4.6403     2.5559     4.0478     3.1995 
   H  38    3.2380     4.0601     4.9340     2.3716     4.6200     4.0130 
   H  39    2.9083     3.1879     4.1517     1.4956     4.0478     3.8121 
   H  40    1.1766     4.1517     3.1879     4.0478     1.4956     0.6200 
   H  41    1.6200     4.9341     4.0601     4.6201     2.3716     0.6201 
   H  42    1.1766     4.6403     4.0751     4.0478     2.5559     0.6201 
   H  43    4.8708     1.4158     2.6200     2.8292     4.2100     5.7415 
   H  44    4.3433     2.6200     1.4158     4.2100     2.8292     4.8212 
   H  45    4.4726     1.4157     3.1408     1.7732     4.3433     5.4428 
   H  46    5.1927     2.2901     2.2901     4.0131     4.0130     5.8808 
   H  47    5.2330     1.8397     2.7430     3.3533     4.4186     6.0633 
   H  48    8.4905     5.1221     6.5047     5.7523     8.0769     9.4387 
   H  49    9.2900     5.8808     7.1725     6.6018     8.7923    10.2247 
   H  50    8.9822     5.5256     6.6677     6.4560     8.3386     9.8833 
   H  51    8.8313     5.3673     6.3982     6.4244     8.0950     9.7073 
   H  52    8.6515     5.2188     6.0358     6.4690     7.7612     9.4788 
   H  53    7.7867     4.3461     5.2246     5.5993     6.9403     8.6251 
   H  54    6.8393     3.4584     4.8819     4.1829     6.4219     7.7805 
   H  55    7.2388     4.0015     5.5514     4.4046     7.0008     8.2097 
   H  56    8.0086     4.6776     6.1215     5.2361     7.6551     8.9653 
   H  57    2.9560     4.0630     2.4267     4.8210     1.4155     2.8113 
   H  58    3.5888     4.8385     3.1671     5.6148     2.1829     3.2657 
   H  59    2.8555     3.1022     4.0631     1.4156     3.9716     3.7688 
   H  60    3.3039     3.8917     4.8385     2.1829     4.6148     4.1189 
   H  61    4.1517     4.6403     5.6972     2.9083     5.5055     4.9155 
   H  62    4.9340     4.9340     6.1810     3.2380     6.1810     5.7415 
   H  63    4.6402     4.1517     5.5055     2.5121     5.6972     5.5322 
   H  64    4.0750     5.6973     4.0478     6.3723     2.9083     3.5505 
   H  65    4.0601     6.1810     4.6200     6.6486     3.2380     3.3533 
   H  66    3.1879     5.5055     4.0477     5.8449     2.5121     2.4825 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    4.5826     0.0000 
   C  21    5.1962     1.7321     0.0000 
   C  22    4.0000     1.0000     2.6458     0.0000 
   C  23    5.2915     1.0001     1.0000     2.0000     0.0000 
   C  24    7.2111     3.6055     5.0000     3.4641     4.0000     0.0000 
   C  25    5.0000     1.0000     2.6458     1.0000     1.7321     2.6457 
   C  26    7.9373     4.5826     6.0000     4.3589     5.0001     1.0001 
   C  27    7.9619     3.9663     5.0990     4.0576     4.1231     1.0000 
   C  28    6.5275     3.5025     5.0990     3.0880     4.1231     1.0000 
   C  29    1.0000     4.3589     5.2915     3.6055     5.1962     6.5574 
   C  30    5.5678     5.0001     3.6056     5.5678     4.5826     8.5440 
   C  31    5.5678     2.0000     3.6055     1.7320     2.6458     1.7320 
   C  32    6.2450     6.0000     4.5826     6.5575     5.5677     9.5394 
   C  33    1.7320     5.1961     6.2450     4.3589     6.0828     7.0000 
   H  34    2.6008     2.2146     2.6009     2.0699     2.7431     5.5285 
   H  35    1.8397     5.1927     5.1927     4.9340     5.6200     8.3704 
   H  36    4.4726     2.6200     1.4158     3.2380     2.2900     6.1809 
   H  37    0.6201     5.0676     5.5323     4.5476     5.7167     7.8087 
   H  38    0.6200     5.0104     5.7415     4.3433     5.7745     7.4070 
   H  39    0.6200     4.1339     4.9156     3.4769     4.9081     6.6177 
   H  40    3.8121     4.9156     4.1339     5.1222     4.9081     8.4905 
   H  41    4.0131     5.7415     5.0104     5.8809     5.7745     9.2900 
   H  42    3.1995     5.5323     5.0676     5.5256     5.7167     8.9822 
   H  43    4.8212     0.6200     2.2901     0.8743     1.4158     3.0074 
   H  44    5.7415     2.2901     0.6200     3.2380     1.4157     5.3370 
   H  45    3.7289     1.6199     3.2380     0.6200     2.6200     3.5191 
   H  46    5.8809     1.4158     1.4158     2.3716     0.6200     3.7289 
   H  47    5.3371     0.8743     2.2146     1.4158     1.2347     2.8292 
   H  48    7.5459     4.5067     6.0320     4.1517     5.0383     1.1767 
   H  49    8.4157     5.1927     6.6200     4.9340     5.6200     1.6200 
   H  50    8.3563     4.7390     6.0320     4.6403     5.0383     1.1766 
   H  51    8.3652     4.5229     5.7083     4.5352     4.7270     1.1766 
   H  52    8.4534     4.2931     5.2559     4.4985     4.3156     1.6200 
   H  53    7.5879     3.4316     4.4927     3.6233     3.5248     1.1766 
   H  54    6.0657     2.8831     4.4927     2.4900     3.5249     1.1766 
   H  55    6.1472     3.5802     5.2559     3.0020     4.3156     1.6200 
   H  56    7.0137     4.1222     5.7083     3.6933     4.7271     1.1766 
   H  57    5.3983     4.4225     2.9898     5.0342     3.9716     7.9443 
   H  58    6.1177     5.1441     3.6167     5.7988     4.6147     8.6114 
   H  59    0.6591     4.0507     4.8263     3.4020     4.8211     6.5607 
   H  60    0.6592     4.8281     5.6193     4.1347     5.6148     7.1642 
   H  61    1.5200     5.5323     6.4446     4.7546     6.3723     7.5434 
   H  62    2.2901     5.7415     6.8429     4.8708     6.6487     7.3297 
   H  63    2.1114     4.9155     6.1022     4.0203     5.8449     6.4705 
   H  64    6.6898     6.0320     4.5067     6.6677     5.5055     9.5032 
   H  65    6.7055     6.6200     5.1927     7.1725     6.1809    10.1569 
   H  66    5.8323     6.0320     4.7390     6.5047     5.6972     9.6155 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    3.6056     0.0000 
   C  27    3.1196     1.4143     0.0000 
   C  28    2.5036     1.4142     2.0000     0.0000 
   C  29    4.5826     7.2111     7.3751     5.7972     0.0000 
   C  30    6.0000     9.5395     8.7024     8.5011     6.2450     0.0000 
   C  31    1.0000     2.6458     2.3941     1.5060     5.0000     7.0000 
   C  32    7.0000    10.5357     9.6815     9.5009     7.0000     1.0000 
   C  33    5.2915     7.5498     7.8819     6.1543     1.0000     7.2111 
   H  34    2.9435     6.4284     6.0630     5.1350     2.7430     4.0131 
   H  35    5.8809     9.2024     8.9888     7.8314     2.8292     4.3433 
   H  36    3.6200     7.1725     6.3981     6.1214     4.8212     2.3801 
   H  37    5.5457     8.5470     8.5433     7.1389     1.5679     5.5056 
   H  38    5.3371     8.0774     8.2055     6.6632     0.8743     6.1810 
   H  39    4.4739     7.3294     7.3869     5.9179     0.5572     5.6973 
   H  40    5.8449     9.4387     8.8756     8.2098     4.6402     2.0404 
   H  41    6.6487    10.2248     9.7073     8.9653     4.9340     2.6008 
   H  42    6.3723     9.8834     9.4788     8.5739     4.1517     3.2568 
   H  43    0.3800     3.9755     3.4316     2.8831     4.4726     5.6200 
   H  44    3.1408     6.3328     5.3301     5.5279     5.8808     3.4849 
   H  45    1.4158     4.3318     4.2335     2.9743     3.2069     5.9770 
   H  46    1.8397     4.7207     3.7189     3.9973     5.7415     5.0104 
   H  47    0.6201     3.8243     3.1085     2.8890     5.0104     5.7153 
   H  48    3.5086     0.6201     1.9039     1.0697     6.7779     9.5032 
   H  49    4.2100     0.6200     1.9038     1.9038     7.6540    10.1570 
   H  50    3.8024     0.6200     1.0698     1.9037     7.6699     9.6156 
   H  51    3.6354     1.0698     0.6201     2.0938     7.7289     9.3090 
   H  52    3.5257     1.9039     0.6201     2.6200     7.9032     8.8561 
   H  53    2.6488     1.9038     0.6200     2.0938     7.0581     8.0979 
   H  54    1.8848     1.9038     2.0939     0.6200     5.3882     7.8812 
   H  55    2.6112     1.9038     2.6200     0.6201     5.3655     8.5334 
   H  56    3.1229     1.0697     2.0939     0.6201     6.2412     9.1210 
   H  57    5.4215     8.9414     8.0883     7.9249     5.9980     0.6200 
   H  58    6.1381     9.6111     8.6987     8.6398     6.7558     0.6199 
   H  59    4.3998     7.2797     7.3238     5.8692     0.6200     5.6266 
   H  60    5.1245     7.8279     7.9696     6.4138     0.6200     6.2098 
   H  61    5.7167     8.1226     8.4051     6.7200     1.1766     7.0878 
   H  62    5.7745     7.8169     8.2415     6.4441     1.6200     7.8144 
   H  63    4.9081     6.9853     7.3737     5.6003     1.1766     7.3846 
   H  64    7.0274    10.5029     9.5813     9.5299     7.3996     1.1766 
   H  65    7.6200    11.1537    10.2905    10.1208     7.4969     1.6199 
   H  66    7.0274    10.6046     9.8198     9.5124     6.6344     1.1766 

              C  31      C  32      C  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    8.0000     0.0000 
   C  33    5.5678     7.9372     0.0000 
   H  34    3.7979     4.9340     3.7288     0.0000 
   H  35    6.6486     4.8212     3.5191     2.9788     0.0000 
   H  36    4.6200     3.3800     5.8193     2.1302     4.0601     0.0000 
   H  37    6.1505     6.1022     2.1114     2.9814     1.4245     4.6767 
   H  38    5.8193     6.8428     1.2347     3.1407     2.2901     5.0728 
   H  39    4.9941     6.4446     1.5200     2.3258     2.3470     4.3482 
   H  40    6.7943     2.4825     5.5322     3.1297     2.3470     2.7290 
   H  41    7.5792     2.7430     5.7415     3.8390     2.2901     3.6056 
   H  42    7.2530     3.5506     4.9155     3.4559     1.4244     3.7270 
   H  43    1.3800     6.6200     5.2330     2.6457     5.6083     3.2400 
   H  44    4.0601     4.4187     6.8428     3.1644     5.6083     1.6200 
   H  45    1.8397     6.9530     3.8787     2.2145     4.8708     3.7058 
   H  46    2.6009     5.9770     6.6018     3.3533     6.2400     2.8059 
   H  47    1.4158     6.7115     5.7745     3.0713     6.0492     3.3532 
   H  48    2.5121    10.5029     7.0616     6.2038     8.8901     7.1242 
   H  49    3.2380    11.1537     7.9350     7.0000     9.7341     7.7883 
   H  50    2.9083    10.6046     8.0561     6.7030     9.5448     7.2734 
   H  51    2.8242    10.2906     8.1761     6.5724     9.4672     6.9935 
   H  52    2.9035     9.8199     8.4419     6.4503     9.4053     6.6057 
   H  53    2.0631     9.0739     7.6268     5.5761     8.5287     5.8079 
   H  54    0.8902     8.8810     5.8241     4.5499     7.2987     5.5016 
   H  55    1.6788     9.5298     5.6553     4.9770     7.5445     6.1662 
   H  56    2.1243    10.1209     6.5269     5.7275     8.3762     6.7413 
   H  57    6.4209     1.5968     6.9829     3.6063     4.3561     1.8099 
   H  58    7.1339     1.0812     7.7334     4.4027     4.9496     2.5615 
   H  59    4.9304     6.3803     1.5967     2.2365     2.3361     4.2619 
   H  60    5.5866     6.9001     1.0812     3.0239     2.4459     5.0066 
   H  61    6.0625     7.7565     0.6201     3.8671     3.1552     5.8870 
   H  62    5.9770     8.5255     0.6201     4.3433     4.0131     6.4384 
   H  63    5.1005     8.1612     0.6200     3.6909     3.9474     5.8172 
   H  64    8.0240     0.6200     8.3563     5.1843     5.3469     3.4364 
   H  65    8.6200     0.6200     8.4157     5.5188     5.1927     4.0000 
   H  66    8.0240     0.6200     7.5459     4.7520     4.3206     3.4364 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.8768     0.0000 
   H  39    1.2400     0.8768     0.0000 
   H  40    3.6267     4.3934     4.0841     0.0000 
   H  41    3.6981     4.5380     4.3935     0.8768     0.0000 
   H  42    2.8441     3.6980     3.6267     1.2400     0.8769     0.0000 
   H  43    5.3470     5.1927     4.3206     5.4888     6.3006     6.0474 
   H  44    6.0474     6.3006     5.4888     4.3206     5.1927     5.3470 
   H  45    4.3110     4.0000     3.1613     5.3410     6.0493     5.6117 
   H  46    6.3191     6.3493     5.4780     5.4779     6.3493     6.3191 
   H  47    5.8514     5.7217     4.8477     5.7673     6.6018     6.4060 
   H  48    8.1613     7.6498     6.9314     9.2707    10.0316     9.6437 
   H  49    9.0300     8.5255     7.8025    10.0316    10.8101    10.4511 
   H  50    8.9589     8.5286     7.7565     9.6437    10.4511    10.1553 
   H  51    8.9576     8.5750     7.7772     9.4383    10.2619    10.0077 
   H  52    9.0245     8.7215     7.8899     9.1613    10.0077     9.8254 
   H  53    8.1552     7.8676     7.0297     8.3211     9.1612     8.9618 
   H  54    6.6695     6.2424     5.4655     7.6069     8.3709     7.9986 
   H  55    6.7646     6.2380     5.5305     8.0931     8.8150     8.3709 
   H  56    7.6298     7.1133     6.3985     8.8151     9.5630     9.1552 
   H  57    5.4046     6.0177     5.4629     2.1917     2.8966     3.4311 
   H  58    6.0827     6.7344     6.2146     2.6590     3.2086     3.8766 
   H  59    1.2766     0.9598     0.0893     4.0301     4.3543     3.5965 
   H  60    1.0657     0.2558     0.7086     4.4712     4.6607     3.8351 
   H  61    1.7320     0.9137     1.5459     5.3059     5.4278     4.5761 
   H  62    2.5890     1.7321     2.1342     6.1022     6.2701     5.4278 
   H  63    2.5856     1.7270     1.7320     5.8161     6.1022     5.3059 
   H  64    6.5860     7.2968     6.8485     3.0000     3.3362     4.1208 
   H  65    6.5219     7.2919     6.9399     2.8995     2.9999     3.8536 
   H  66    5.6452     6.4167     6.0772     2.0235     2.1650     3.0001 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    2.8059     0.0000 
   H  45    1.4158     3.8389     0.0000 
   H  46    1.6200     1.6199     2.9788     0.0000 
   H  47    0.5415     2.6457     1.9436     1.2347     0.0000 
   H  48    3.8878     6.4152     4.0417     4.8306     3.8211     0.0000 
   H  49    4.5826     6.9507     4.8708     5.3371     4.4422     0.8769 
   H  50    4.1548     6.3105     4.6864     4.6908     3.9265     1.2400 
   H  51    3.9664     5.9480     4.6521     4.3348     3.6785     1.6640 
   H  52    3.8046     5.4193     4.7287     3.8457     3.4198     2.4532 
   H  53    2.9308     4.7128     3.8692     3.1047     2.5618     2.2911 
   H  54    2.2640     4.9354     2.4280     3.4333     2.2905     1.6639 
   H  55    2.9770     5.7313     2.7671     4.2742     3.0923     1.4142 
   H  56    3.5026     6.1259     3.5450     4.5759     3.4951     0.5373 
   H  57    5.0418     2.8665     5.4711     4.3919     5.1177     8.9174 
   H  58    5.7601     3.3916     6.2508     4.9811     5.7981     9.6146 
   H  59    4.2429     5.3995     3.0952     5.3921     4.7687     6.8868 
   H  60    4.9904     6.1882     3.7744     6.1817     5.5226     7.3974 
   H  61    5.6264     7.0254     4.3187     6.9179     6.1664     7.6458 
   H  62    5.7415     7.4443     4.3589     7.1536     6.2816     7.3010 
   H  63    4.8869     6.7127     3.4939     6.3310     5.4253     6.4842 
   H  64    6.6490     4.2626     7.1041     5.8625     6.6905    10.5067 
   H  65    7.2400     5.0104     7.5612     6.5812     7.3296    11.1227 
   H  66    6.6490     4.6528     6.8548     6.1521     6.7892    10.5356 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    0.8768     0.0000 
   H  51    1.4142     0.5374     0.0000 
   H  52    2.2911     1.4143     0.8769     0.0000 
   H  53    2.4531     1.6640     1.2400     0.8769     0.0000 
   H  54    2.4531     2.2910     2.3532     2.6924     2.0000     0.0000 
   H  55    2.2911     2.4531     2.6924     3.2401     2.6923     0.8768 
   H  56    1.4142     1.6639     2.0000     2.6924     2.3532     1.2400 
   H  57    9.5598     9.0079     8.6961     8.2375     7.4825     7.3056 
   H  58   10.2309     9.6475     9.3127     8.8096     8.0857     8.0223 
   H  59    7.7567     7.7024     7.7183     7.8238     6.9623     5.4114 
   H  60    8.2734     8.2823     8.3335     8.4898     7.6387     5.9977 
   H  61    8.5210     8.6175     8.7199     8.9540     8.1256     6.3669 
   H  62    8.1660     8.3469     8.5007     8.8165     8.0219     6.1608 
   H  63    7.3548     7.5040     7.6440     7.9454     7.1472     5.2985 
   H  64   11.1227    10.5357    10.1965     9.6816     8.9670     8.9120 
   H  65   11.7719    11.2188    10.9009    10.4209     9.6815     9.5009 
   H  66   11.2188    10.7091    10.4209     9.9949     9.2214     8.8933 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    0.8769     0.0000 
   H  57    7.9760     8.5444     0.0000 
   H  58    8.7151     9.2577     0.7971     0.0000 
   H  59    5.4884     6.3547     5.3870     6.1409     0.0000 
   H  60    5.9852     6.8607     6.0217     6.7518     0.7970     0.0000 
   H  61    6.2354     7.1098     6.9105     7.6358     1.6343     0.8924 
   H  62    5.9133     6.7725     7.5956     8.3423     2.2128     1.6309 
   H  63    5.0847     5.9517     7.1089     7.8788     1.7880     1.5200 
   H  64    9.5988    10.1481     1.6344     0.8924     6.7800     7.3389 
   H  65   10.1480    10.7408     2.2128     1.6309     6.8792     7.3639 
   H  66    9.5009    10.1317     1.7880     1.5200     6.0181     6.4910 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    0.8769     0.0000 
   H  63    1.2400     0.8768     0.0000 
   H  64    8.2082     8.9542     8.5469     0.0000 
   H  65    8.2049     8.9941     8.6657     0.8768     0.0000 
   H  66    7.3294     8.1216     7.8058     1.2399     0.8768     0.0000 




ATOMIC CHARGES
   O   1   -0.4615966883
   O   2   -0.4615966883
   O   3   -0.4558342932
   O   4   -0.2452296671
   O   5   -0.2452296671
   O   6   -0.2456049072
   N   7   -0.3206844664
   C   8    0.0511590433
   C   9    0.0651684697
   C  10    0.0651684697
   C  11   -0.0279340270
   C  12    0.0156847281
   C  13    0.0156847281
   C  14   -0.0207315615
   C  15   -0.0571062717
   C  16    0.3375282358
   C  17    0.3375282358
   C  18   -0.0259926706
   C  19   -0.0259926706
   C  20   -0.0543012584
   C  21   -0.0614377804
   C  22   -0.0475538847
   C  23   -0.0611846399
   C  24    0.1055087492
   C  25    0.0230787237
   C  26   -0.0253579450
   C  27   -0.0253579450
   C  28   -0.0253579450
   C  29    0.0899766180
   C  30    0.0899766180
   C  31    0.3324460538
   C  32   -0.0305777296
   C  33   -0.0305777296
   H  34    0.0451584051
   H  35    0.1515718967
   H  36    0.0620751751
   H  37    0.0289969974
   H  38    0.0289969974
   H  39    0.0289969974
   H  40    0.0289969974
   H  41    0.0289969974
   H  42    0.0289969974
   H  43    0.0623525198
   H  44    0.0617672265
   H  45    0.0625700821
   H  46    0.0617760672
   H  47    0.0688917181
   H  48    0.0267777291
   H  49    0.0267777291
   H  50    0.0267777291
   H  51    0.0267777291
   H  52    0.0267777291
   H  53    0.0267777291
   H  54    0.0267777291
   H  55    0.0267777291
   H  56    0.0267777291
   H  57    0.0694561469
   H  58    0.0694561469
   H  59    0.0694561469
   H  60    0.0694561469
   H  61    0.0262270898
   H  62    0.0262270898
   H  63    0.0262270898
   H  64    0.0262270898
   H  65    0.0262270898
   H  66    0.0262270898


BOND ANGLES
  16    1   29   C2   O3   C3    120.001
  17    2   30   C2   O3   C3    120.001
  24    3   31   C3   O3   C2    120.001
  12    7   13   C2  Npl   C2    120.001
  12    7   35   C2  Npl   HC    119.998
  13    7   35   C2  Npl   HC    120.001
   9    8   10   C2   C3   C2    120.001
   9    8   11   C2   C3  Car    119.998
   9    8   34   C2   C3   HC     59.995
  10    8   11   C2   C3  Car    120.001
  10    8   34   C2   C3   HC    179.974
  11    8   34  Car   C3   HC     60.003
   8    9   12   C3   C2   C2    119.998
   8    9   16   C3   C2   C2    120.001
  12    9   16   C2   C2   C2    120.001
   8   10   13   C3   C2   C2    120.001
   8   10   17   C3   C2   C2    119.999
  13   10   17   C2   C2   C2    120.001
   8   11   14   C3  Car  Car    119.998
   8   11   15   C3  Car  Car    120.001
  14   11   15  Car  Car  Car    120.001
   7   12    9  Npl   C2   C2    119.998
   7   12   19  Npl   C2   C3    120.001
   9   12   19   C2   C2   C3    120.001
   7   13   10  Npl   C2   C2    120.001
   7   13   18  Npl   C2   C3    119.999
  10   13   18   C2   C2   C3    120.001
  11   14   20  Car  Car  Car    119.998
  11   14   22  Car  Car   C2    179.974
  20   14   22  Car  Car   C2     59.999
  11   15   21  Car  Car  Car    120.001
  11   15   36  Car  Car   HC    119.998
  21   15   36  Car  Car   HC    120.002
   1   16    4   O3   C2   O2     60.001
   1   16    9   O3   C2   C2    119.999
   4   16    9   O2   C2   C2    179.974
   2   17    5   O3   C2   O2    119.998
   2   17   10   O3   C2   C2    120.001
   5   17   10   O2   C2   C2    120.001
  13   18   40   C2   C3   HC     90.001
  13   18   41   C2   C3   HC    179.974
  13   18   42   C2   C3   HC     90.004
  40   18   41   HC   C3   HC     89.995
  40   18   42   HC   C3   HC    179.974
  41   18   42   HC   C3   HC     90.000
  12   19   37   C2   C3   HC     90.004
  12   19   38   C2   C3   HC    179.974
  12   19   39   C2   C3   HC     90.001
  37   19   38   HC   C3   HC     89.995
  37   19   39   HC   C3   HC    179.974
  38   19   39   HC   C3   HC     90.000
  14   20   23  Car  Car  Car    119.998
  14   20   43  Car  Car   HC    120.002
  23   20   43  Car  Car   HC    120.000
  15   21   23  Car  Car  Car    120.001
  15   21   44  Car  Car   HC    120.002
  23   21   44  Car  Car   HC    119.998
  14   22   25  Car   C2   C2    120.001
  14   22   45  Car   C2   HC    119.998
  25   22   45   C2   C2   HC    120.002
  20   23   21  Car  Car  Car    120.001
  20   23   46  Car  Car   HC    119.998
  21   23   46  Car  Car   HC    120.001
   3   24   26   O3   C3   C3    179.974
   3   24   27   O3   C3   C3     90.000
   3   24   28   O3   C3   C3     90.000
  26   24   27   C3   C3   C3     90.003
  26   24   28   C3   C3   C3     89.997
  27   24   28   C3   C3   C3    179.974
  22   25   31   C2   C2   C2    120.001
  22   25   47   C2   C2   HC    119.997
  31   25   47   C2   C2   HC    120.002
  24   26   48   C3   C3   HC     89.999
  24   26   49   C3   C3   HC    179.974
  24   26   50   C3   C3   HC     89.996
  48   26   49   HC   C3   HC     90.005
  48   26   50   HC   C3   HC    179.974
  49   26   50   HC   C3   HC     90.000
  24   27   51   C3   C3   HC     89.996
  24   27   52   C3   C3   HC    179.974
  24   27   53   C3   C3   HC     89.999
  51   27   52   HC   C3   HC     90.000
  51   27   53   HC   C3   HC    179.974
  52   27   53   HC   C3   HC     90.005
  24   28   54   C3   C3   HC     90.001
  24   28   55   C3   C3   HC    179.974
  24   28   56   C3   C3   HC     90.004
  54   28   55   HC   C3   HC     89.995
  54   28   56   HC   C3   HC    179.974
  55   28   56   HC   C3   HC     90.000
   1   29   33   O3   C3   C3    120.001
   1   29   59   O3   C3   HC     80.006
   1   29   60   O3   C3   HC    160.004
  33   29   59   C3   C3   HC    159.993
  33   29   60   C3   C3   HC     79.995
  59   29   60   HC   C3   HC     79.998
   2   30   32   O3   C3   C3    119.999
   2   30   57   O3   C3   HC     79.993
   2   30   58   O3   C3   HC    160.002
  32   30   57   C3   C3   HC    160.009
  32   30   58   C3   C3   HC     80.000
  57   30   58   HC   C3   HC     80.009
   3   31    6   O3   C2   O2    120.001
   3   31   25   O3   C2   C2    120.001
   6   31   25   O2   C2   C2    119.999
  30   32   64   C3   C3   HC     90.001
  30   32   65   C3   C3   HC    179.974
  30   32   66   C3   C3   HC     89.999
  64   32   65   HC   C3   HC     90.000
  64   32   66   HC   C3   HC    179.974
  65   32   66   HC   C3   HC     90.000
  29   33   61   C3   C3   HC     90.004
  29   33   62   C3   C3   HC    179.974
  29   33   63   C3   C3   HC     90.001
  61   33   62   HC   C3   HC     90.000
  61   33   63   HC   C3   HC    179.974
  62   33   63   HC   C3   HC     89.995


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


CHIRAL ATOMS
  58   30   32   66    179.974