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[(3R,5S,6R,7S,8E,10S,11S,12Z,14E)-21-(allylamino)-6,20,22-trihydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16-oxo-17-azabicyclo[16.3.1]docosa-1(22),8,12,14,18,20-hexaen-10-yl] carbamate
[(3R,5S,6R,7S,8E,10S,11S,12Z,14E)-21-(allylamino)-6,20,22-trihydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16-oxo-17-azabicyclo[16.3.1]docosa-1(22),8,12,14,18,20-hexaen-10-yl] carbamate ID: AN-27116
CAS:857402-23-4
Supplier:AN PharmaTech Co Ltd

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SMILES:O([C@H]1C[C@@H](Cc2c(NCC=C)c(O)cc(NC(=O)/C(=C/C=C\[C@H](OC)[C@@H](OC(=O)N)/C(=C/[C@@H]([C@H]1O)C)/C)/C)c2O)C)C	11534420
FORMULA: C31H45N3O8
MASS: 587.7043
EXACT MASS: 587.3206654
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.0000     0.0000 
   O   3    5.5472     5.2251     0.0000 
   O   4    5.0000     6.2450     4.4580     0.0000 
   O   5    5.6548     5.9867     1.8836     2.8594     0.0000 
   O   6    4.5826     6.5575     7.7158     4.0000     6.5947     0.0000 
   O   7    7.2159     8.4410     5.7361     2.2233     3.8596     5.3181 
   O   8    5.2810     4.3499     1.7320     5.7440     3.5350     8.4169 
   N   9    2.9234     4.8838     6.4860     3.5977     5.6802     1.6779 
   N  10    6.2450     7.8102     6.4299     2.0000     4.7236     3.4641 
   N  11    6.8318     6.0664     1.7320     6.1673     3.4415     9.4174 
   C  12    1.0000     1.7321     4.5670     4.5826     4.8113     5.0000 
   C  13    1.7320     2.6458     3.9595     3.6055     3.9229     4.5826 
   C  14    2.0000     3.4641     4.5180     3.0000     4.0567     3.6055 
   C  15    1.7321     1.0000     4.3728     5.2915     5.0080     6.0000 
   C  16    2.6458     1.7320     3.4939     5.1962     4.3877     6.5575 
   C  17    3.0000     4.3589     4.2700     2.0000     3.4200     3.4641 
   C  18    1.3914     3.2605     5.4116     3.8205     5.0539     3.3284 
   C  19    3.6055     5.1962     5.0959     1.7320     3.9705     2.6458 
   C  20    3.0000     2.6457     2.6509     4.3589     3.3900     6.2450 
   C  21    3.4641     2.0000     3.6704     6.0828     4.9177     7.5498 
   C  22    3.9744     3.5721     1.6630     4.3272     2.7103     6.8156 
   C  23    3.4641     5.2915     5.9902     2.6457     4.9591     1.7321 
   C  24    4.6054     4.4916     1.0000     3.7602     1.7320     6.7725 
   C  25    4.5826     6.0828     5.1758     1.0000     3.7423     3.0000 
   C  26    1.0000     1.7321     6.2411     6.0000     6.5374     5.2915 
   C  27    4.6980     4.9899     1.6629     2.8159     1.0000     6.1307 
   C  28    5.2915     6.9282     6.1256     1.7320     4.5905     2.6458 
   C  29    4.6058     3.7699     1.7654     5.2886     3.3497     7.7825 
   C  30    4.3589     6.2450     6.8278     3.0000     5.6269     1.0000 
   C  31    5.1962     7.0000     6.8876     2.6458     5.4682     1.7320 
   C  32    4.0033     4.6565     2.5977     2.1147     1.7320     5.1383 
   C  33    3.5940     5.5935     7.4843     4.3646     6.6300     1.1847 
   C  34    4.2254     5.2451     3.5088     1.1404     2.2127     4.3852 
   C  35    6.3865     7.7437     5.6626     1.5253     3.8633     4.3291 
   C  36    5.8405     5.1647     1.0000     5.4130     2.8803     8.4865 
   C  37    5.3996     6.7457     5.0179     0.5956     3.3530     3.8338 
   C  38    6.4049     6.4852     1.6016     3.8253     1.0000     7.5944 
   C  39    3.5303     5.4899     8.0747     5.2908     7.3912     2.0540 
   C  40    5.1464     6.2426     4.0246     0.5216     2.3619     4.5024 
   C  41    4.9239     6.5221     5.7421     1.4282     4.2605     2.6867 
   C  42    4.4534     6.3696     9.0635     6.0909     8.3259     2.4099 
   H  43    0.8743     2.2901     4.7893     4.2029     4.7912     4.3800 
   H  44    2.0295     2.4059     3.5221     3.8982     3.7510     5.1957 
   H  45    2.3451     3.1512     3.4929     3.1102     3.3151     4.6339 
   H  46    2.2875     3.9592     5.0050     2.8481     4.3530     2.9873 
   H  47    1.2347     0.8743     4.9410     5.4428     5.4497     5.7153 
   H  48    2.6009     1.2346     4.0525     5.7415     5.0068     6.8180 
   H  49    2.9561     4.0507     3.6851     2.1943     2.9995     4.0761 
   H  50    3.5889     4.8281     4.0170     1.4332     2.9459     3.7221 
   H  51    1.9785     3.8796     5.6938     3.5481     5.1327     2.7158 
   H  52    1.2886     3.2842     5.9825     4.3670     5.6727     3.3003 
   H  53    0.8521     2.6416     5.1884     4.1680     5.0506     3.9435 
   H  54    2.6683     2.7530     2.8790     3.8402     3.2510     5.6328 
   H  55    3.1995     1.4955     4.2644     6.3723     5.4251     7.5040 
   H  56    4.0131     2.3716     3.9065     6.6487     5.3147     8.1661 
   H  57    3.8121     2.5557     3.0866     5.8449     4.4390     7.6458 
   H  58    2.6200     0.6200     5.2773     6.7056     6.2180     7.1725 
   H  59    4.7742     4.3912     0.8339     4.3779     2.2358     7.2861 
   H  60    1.1766     2.3521     6.6768     6.0319     6.8311     4.9080 
   H  61    1.6200     1.8397     6.7102     6.6200     7.1002     5.7745 
   H  62    1.1766     1.1121     5.8388     6.0319     6.2912     5.7166 
   H  63    4.8590     5.3697     2.2055     2.2546     0.8743     5.7842 
   H  64    4.1834     3.1900     2.3502     5.4759     3.8018     7.6582 
   H  65    5.0574     4.0146     2.0829     5.8911     3.8244     8.3859 
   H  66    5.0691     4.3609     1.2160     5.1695     2.9589     7.9534 
   H  67    2.3067     4.2774     6.2355     3.8035     5.6034     2.2804 
   H  68    5.7415     7.5792     7.4645     3.1408     5.9923     1.8397 
   H  69    3.4135     4.0447     2.7336     2.4990     2.2557     5.0155 
   H  70    6.7246     8.3485     7.0400     2.6195     5.3134     3.5489 
   H  71    3.9548     5.9372     7.3680     3.9463     6.3741     0.6384 
   H  72    4.1763     6.1759     8.0580     4.7433     7.1359     1.0264 
   H  73    5.6116     6.8073     4.5902     0.6200     2.8447     4.4241 
   H  74    5.1927     7.1725     8.2349     4.3433     7.0353     0.6200 
   H  75    3.7879     4.9954     3.9593     1.2524     2.8079     3.8185 
   H  76    6.0398     5.9800     0.9816     4.0098     1.1766     7.6050 
   H  77    6.9018     6.8496     1.7204     4.4318     1.6200     8.2142 
   H  78    6.8071     7.0089     2.2216     3.7360     1.1767     7.6343 
   H  79    3.0392     4.9580     7.8749     5.4329     7.3322     2.5698 
   H  80    5.6396     6.6067     3.8290     1.0989     2.0284     5.0989 
   H  81    5.5155     7.1387     6.2055     1.7710     4.6262     2.8076 
   H  82    4.7639     6.4835     6.1863     2.0114     4.7932     2.0695 
   H  83    4.3404     5.9063     5.3108     1.3084     3.9586     2.7060 
   H  84    7.0971     6.1675     2.2901     6.7458     4.0512     9.9023 
   H  85    7.2218     6.5751     1.8396     6.1132     3.2960     9.5416 
   H  86    4.9444     6.8933     9.3125     6.0798     8.4603     2.1934 
   H  87    4.6017     6.4408     9.4587     6.6534     8.8069     3.0294 

              O   7      O   8      N   9      N  10      N  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    7.3070     0.0000 
   N   9    5.4763     6.9663     0.0000 
   N  10    1.9396     7.7433     3.9545     0.0000 
   N  11    7.2674     1.7320     8.1255     8.1183     0.0000 
   C  12    6.7996     4.2926     3.3284     6.0827     5.8318     0.0000 
   C  13    5.8146     4.0556     2.9929     5.1961     5.4114     1.0000 
   C  14    5.2172     4.8919     2.0749     4.3589     6.1007     1.7320 
   C  15    7.4716     3.7340     4.3280     6.9282     5.3920     1.0001 
   C  16    7.2795     2.7350     4.9258     7.0000     4.4058     1.7321 
   C  17    4.2182     4.9952     2.2770     3.4641     5.9574     2.6457 
   C  18    5.9937     5.5860     1.6526     4.8889     6.9247     1.6779 
   C  19    3.7687     5.9527     1.8794     2.6457     6.8137     3.4641 
   C  20    6.3691     2.3455     4.7056     6.2450     3.8319     2.0000 
   C  21    8.0982     2.4489     5.9089     7.9372     4.1804     2.6458 
   C  22    6.1212     1.6015     5.3812     6.3055     2.8833     2.9772 
   C  23    4.4763     6.7005     1.0000     3.0000     7.6869     3.6055 
   C  24    5.3346     2.0000     5.5001     5.7597     2.6457     3.6439 
   C  25    2.7889     6.2814     2.7224     1.7320     6.9064     4.3589 
   C  26    8.2155     5.7331     3.6969     7.2111     7.3757     1.7320 
   C  27    4.3372     2.9943     5.0265     4.8063     3.3932     3.8284 
   C  28    2.6809     7.2759     2.9595     1.0000     7.8507     5.1961 
   C  29    6.9865     0.6831     6.3075     7.2781     2.3061     3.6145 
   C  30    4.4099     7.6408     1.5321     2.6458     8.5455     4.5826 
   C  31    3.6086     7.8995     2.4954     1.7321     8.6196     5.2915 
   C  32    4.0097     3.6607     4.0349     4.1006     4.3240     3.2471 
   C  33    6.0361     7.9515     1.0001     4.3220     9.1255     4.1627 
   C  34    3.2118     4.6596     3.5293     3.1054     5.2403     3.6568 
   C  35    1.0000     7.1023     4.4954     1.0720     7.3007     6.0567 
   C  36    6.7357     1.0000     7.1559     7.3984     1.0000     4.8406 
   C  37    1.8482     6.3343     3.6920     1.4163     6.7148     5.0567 
   C  38    4.5420     3.3259     6.6521     5.6211     2.7678     5.5012 
   C  39    7.0276     8.3581     1.7321     5.3215     9.6546     4.2902 
   C  40    2.2136     5.3882     4.0041     2.4055     5.7159     4.6352 
   C  41    2.7584     6.8595     2.7441     1.3217     7.4711     4.7906 
   C  42    7.6702     9.3570     2.6458     5.8618    10.6518     5.2588 
   H  43    6.4259     4.7128     2.7089     5.5843     6.1704     0.6200 
   H  44    6.0620     3.4671     3.6129     5.6148     4.8851     1.0812 
   H  45    5.2912     3.8149     3.1522     4.8211     5.0339     1.5967 
   H  46    5.0138     5.4790     1.4991     3.9584     6.6297     2.2427 
   H  47    7.6542     4.3537     4.0380     6.9559     6.0058     0.8743 
   H  48    7.8548     3.1164     5.1558     7.4969     4.8318     1.8397 
   H  49    4.3990     4.3755     2.8106     3.8917     5.3565     2.4060 
   H  50    3.6554     4.9435     2.7466     3.1022     5.7384     3.1512 
   H  51    5.6521     6.0202     1.0476     4.4105     7.2730     2.2842 
   H  52    6.5059     6.0595     1.6613     5.2863     7.4573     1.9248 
   H  53    6.3774     5.1897     2.2658     5.3963     6.6162     1.0868 
   H  54    5.9171     2.8777     4.1120     5.6822     4.2449     1.6955 
   H  55    8.4515     3.0665     5.8377     8.1612     4.7970     2.5121 
   H  56    8.6251     2.4661     6.5211     8.5255     4.1569     3.2380 
   H  57    7.7784     1.8330     6.0433     7.7565     3.5650     2.9083 
   H  58    8.8781     4.2151     5.4973     8.3333     5.9469     2.2901 
   H  59    5.9359     1.3819     5.9491     6.3777     2.1838     3.7832 
   H  60    8.2224     6.2705     3.3881     7.0878     7.8840     2.1114 
   H  61    8.8353     6.0795     4.2245     7.8144     7.7586     2.2901 
   H  62    8.2553     5.2141     4.0771     7.3846     6.8856     1.5200 
   H  63    3.7194     3.6123     4.8144     4.2260     3.9136     4.0640 
   H  64    7.2978     1.1640     6.1195     7.4370     2.8777     3.2149 
   H  65    7.5397     0.4123     6.8922     7.8845     2.1132     4.0833 
   H  66    6.7182     0.5892     6.5491     7.1694     1.7675     4.0697 
   H  67    5.8128     6.5798     0.6199     4.4150     7.8265     2.7636 
   H  68    3.7789     8.5080     2.9473     1.8397     9.1957     5.8808 
   H  69    4.5316     3.5022     3.7554     4.4201     4.4070     2.6315 
   H  70    2.2158     8.3632     4.2794     0.6201     8.7216     6.6172 
   H  71    5.4968     7.9676     1.0813     3.7368     9.0459     4.4081 
   H  72    6.2563     8.5613     1.5968     4.4496     9.7127     4.7752 
   H  73    1.6348     6.0001     4.1670     1.8804     6.2561     5.1666 
   H  74    5.4351     8.9904     2.2968     3.5192     9.9474     5.6199 
   H  75    3.4697     4.9518     2.9095     2.9937     5.6871     3.3310 
   H  76    4.9794     2.7075     6.5452     5.8988     2.2885     5.1029 
   H  77    5.0189     3.3430     7.2585     6.1935     2.4640     5.9730 
   H  78    4.1514     3.9448     6.8140     5.4008     3.2944     5.9376 
   H  79    7.2929     8.0388     1.8397     5.6721     9.4042     3.8684 
   H  80    2.0216     5.3215     4.6222     2.7137     5.4615     5.0603 
   H  81    2.5105     7.3951     3.1840     0.7720     7.9250     5.4068 
   H  82    3.3116     7.2033     2.3105     1.6446     7.9184     4.7577 
   H  83    3.1118     6.3395     2.3857     1.9148     7.0427     4.1757 
   H  84    7.8847     1.8397     8.5624     8.7083     0.6200     6.1017 
   H  85    7.0331     2.2900     8.3252     8.0182     0.6200     6.2239 
   H  86    7.5114     9.7045     2.8292     5.6475    10.9370     5.6995 
   H  87    8.2757     9.6586     3.1408     6.4777    11.0111     5.4724 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    1.7321     2.6458     0.0000 
   C  16    2.0000     3.0000     1.0000     0.0000 
   C  17    1.7320     1.0000     3.4641     3.6056     0.0000 
   C  18    1.5321     1.0000     2.6764     3.3230     1.8793     0.0000 
   C  19    2.6457     1.7320     4.3589     4.5826     1.0000     2.2770 
   C  20    1.7321     2.6458     1.7320     1.0000     3.0000     3.2518 
   C  21    3.0000     4.0000     1.7320     1.0000     4.5826     4.2883 
   C  22    2.5396     3.3117     2.7103     1.8478     3.3990     4.0662 
   C  23    2.9999     2.0000     4.5826     5.0000     1.7320     2.0749 
   C  24    2.9772     3.5187     3.5721     2.7979     3.3117     4.4136 
   C  25    3.4641     2.6457     5.1962     5.2915     1.7320     3.2736 
   C  26    2.6457     3.0000     2.0000     3.0000     4.0000     2.3246 
   C  27    2.9713     3.2271     4.0089     3.4142     2.7542     4.2056 
   C  28    4.3589     3.4641     6.0828     6.2450     2.6457     3.9203 
   C  29    3.3787     4.2327     3.0925     2.1010     4.3895     4.9075 
   C  30    4.0000     3.0000     5.5678     6.0000     2.6458     2.9930 
   C  31    4.5826     3.6056     6.2450     6.5575     3.0000     3.8066 
   C  32    2.2875     2.3247     3.6568     3.2999     1.7589     3.3225 
   C  33    3.9439     3.0610     5.1491     5.8245     3.2552     2.5027 
   C  34    2.6573     2.2875     4.2662     4.0887     1.3864     3.2434 
   C  35    5.0982     4.4049     6.8024     6.7208     3.4221     5.1126 
   C  36    4.4124     5.1173     4.4399     3.4688     5.0224     5.9284 
   C  37    4.1000     3.4111     5.8090     5.7584     2.4239     4.1502 
   C  38    4.6888     4.9464     5.5480     4.7979     4.3805     5.9322 
   C  39    4.3026     3.5602     5.2196     6.0156     3.9725     2.7730 
   C  40    3.6390     3.1623     5.2657     5.0723     2.1811     4.0539 
   C  41    3.9382     3.0599     5.6654     5.8140     2.2185     3.5679 
   C  42    5.3017     4.5540     6.1665     6.9891     4.9186     3.7711 
   H  43    0.8743     1.2347     1.6200     2.2901     2.2146     1.0604 
   H  44    0.6200     1.5968     1.4155     1.4332     2.1829     2.1253 
   H  45    0.6200     1.0813     2.1829     2.1943     1.4156     1.9188 
   H  46    1.6142     0.6200     3.2018     3.6122     0.9799     0.9800 
   H  47    1.8397     2.6008     0.6201     1.6200     3.5191     2.4004 
   H  48    2.3716     3.3533     0.8743     0.6200     4.0601     3.5124 
   H  49    1.4156     1.0813     3.1022     3.1103     0.6200     2.0788 
   H  50    2.1828     1.5967     3.8917     3.8981     0.6200     2.4994 
   H  51    1.9881     1.1766     3.2843     3.8845     1.7662     0.6199 
   H  52    2.0462     1.6200     2.8754     3.6486     2.4711     0.6200 
   H  53    1.2290     1.1766     2.0755     2.7862     2.1711     0.6201 
   H  54    1.1833     2.0423     1.7619     1.3635     2.3867     2.7152 
   H  55    3.0634     4.0477     1.5200     1.1766     4.7390     4.1896 
   H  56    3.6201     4.6201     2.2901     1.6200     5.1928     4.8938 
   H  57    3.0634     4.0478     2.1114     1.1766     4.5067     4.4716 
   H  58    3.1408     4.0130     1.4158     1.8397     4.8708     3.8666 
   H  59    3.2538     3.9169     3.5436     2.6603     3.8232     4.7514 
   H  60    2.9083     3.0634     2.5559     3.5505     4.0478     2.2341 
   H  61    3.2380     3.6200     2.3716     3.3533     4.6200     2.9255 
   H  62    2.5121     3.0634     1.4956     2.4825     4.0478     2.5662 
   H  63    3.1322     3.1936     4.3736     3.8775     2.5483     4.1928 
   H  64    3.1357     4.0614     2.5832     1.5834     4.3579     4.6346 
   H  65    3.9369     4.8196     3.4558     2.4574     5.0054     5.4561 
   H  66    3.7105     4.4840     3.6363     2.6627     4.5069     5.2399 
   H  67    2.5429     1.7260     3.7584     4.4093     2.1928     1.0908 
   H  68    5.1927     4.2100     6.8429     7.1725     3.6200     4.3588 
   H  69    1.6862     1.8680     3.0461     2.7479     1.5517     2.8421 
   H  70    5.7546     4.8864     7.4851     7.5890     4.0256     5.3500 
   H  71    4.0519     3.1006     5.4071     6.0024     3.0984     2.7308 
   H  72    4.5623     3.6694     5.7579     6.4432     3.8047     3.1206 
   H  73    4.1800     3.6122     5.8410     5.6851     2.6128     4.4405 
   H  74    5.1927     4.2100     6.6200     7.1725     4.0130     3.9481 
   H  75    2.3536     1.7990     4.0495     4.0181     0.8249     2.7043 
   H  76    4.3543     4.7243     5.0676     4.2710     4.2707     5.6860 
   H  77    5.2037     5.5170     5.9429     5.1342     4.9838     6.4944 
   H  78    5.0774     5.2331     6.0539     5.3449     4.5727     6.2306 
   H  79    4.0026     3.3688     4.7579     5.6005     3.9249     2.4795 
   H  80    4.0605     3.6832     5.6150     5.3227     2.7288     4.6081 
   H  81    4.5582     3.6752     6.2853     6.4279     2.8373     4.1467 
   H  82    3.9882     3.0389     5.6839     5.9369     2.3463     3.3771 
   H  83    3.3182     2.4471     5.0457     5.2016     1.6008     3.0057 
   H  84    5.7670     6.5133     5.5736     4.5747     6.4382     7.2946 
   H  85    5.7254     6.3436     5.8545     4.8845     6.1061     7.2125 
   H  86    5.6558     4.8429     6.6348     7.4201     5.0948     4.1414 
   H  87    5.6184     4.9409     6.3327     7.2024     5.3880     4.0902 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    4.0000     0.0000 
   C  21    5.5677     1.7320     0.0000 
   C  22    4.3670     1.0000     2.2128     0.0000 
   C  23    1.0000     4.5826     6.0000     5.0992     0.0000 
   C  24    4.1815     1.8478     3.2110     1.0000     5.0415     0.0000 
   C  25    1.0000     4.5826     6.2450     4.7599     1.7320     4.3670 
   C  26    4.5826     3.6056     3.6055     4.6054     4.3589     5.3501 
   C  27    3.4888     2.4142     4.0089     1.8478     4.4256     1.0000 
   C  28    1.7320     5.5677     7.2111     5.7597     2.0000     5.3468 
   C  29    5.3636     1.6629     1.9783     1.0000     6.0759     1.6630 
   C  30    1.7321     5.5678     7.0000     6.0432     1.0001     5.9106 
   C  31    2.0000     6.0000     7.5499     6.3330     1.7321     6.0432 
   C  32    2.5030     2.3619     4.0887     2.2128     3.4274     1.7320 
   C  33    2.7224     5.6702     6.7904     6.3722     1.7321     6.4996 
   C  34    1.7589     3.2260     4.9544     3.2004     2.7524     2.7103 
   C  35    2.8500     5.8717     7.5999     5.7717     3.4965     5.1024 
   C  36    5.9112     2.8409     3.3637     1.8835     6.7544     1.7320 
   C  37    1.9237     4.9395     6.6583     4.9228     2.6993     4.3460 
   C  38    4.9670     3.8396     5.1515     2.9772     5.9524     2.0000 
   C  39    3.5977     6.0244     6.9300     6.8235     2.6458     7.0767 
   C  40    2.1248     4.1815     5.9136     4.0399     3.0845     3.3900 
   C  41    1.3324     5.1343     6.7785     5.3350     1.7521     4.9432 
   C  42    4.4523     7.0215     7.8878     7.8234     3.4641     8.0668 
   H  43    2.9435     2.3716     3.2380     3.2877     3.0074     3.8214 
   H  44    3.1512     1.1267     2.4267     2.0019     3.5888     2.5763 
   H  45    2.4059     1.6278     3.1671     2.2306     2.9561     2.4949 
   H  46    1.3187     3.2594     4.6119     3.8878     1.3935     4.0131 
   H  47    4.3318     2.2901     2.2901     3.2846     4.4186     4.1015 
   H  48    5.0104     1.6200     0.8743     2.4322     5.3371     3.4014 
   H  49    1.5967     2.4267     4.0631     2.7804     2.3451     2.7129 
   H  50    1.0813     3.1671     4.8384     3.3852     2.0295     3.1158 
   H  51    1.8844     3.7182     4.8639     4.4601     1.4991     4.6948 
   H  52    2.7466     3.7141     4.5689     4.5814     2.3450     4.9885 
   H  53    2.7546     2.8446     3.7267     3.7341     2.6706     4.2056 
   H  54    3.3863     0.6200     2.2557     1.3634     3.9638     1.9490 
   H  55    5.6972     2.1114     0.6200     2.7482     6.0319     3.7470 
   H  56    6.1810     2.2901     0.6201     2.6115     6.6200     3.5853 
   H  57    5.5055     1.5200     0.6200     1.7348     6.0319     2.7111 
   H  58    5.7415     2.8292     1.7732     3.6666     5.8808     4.6344 
   H  59    4.7298     1.8308     2.8848     0.8340     5.5544     0.6200 
   H  60    4.5067     4.0751     4.2047     5.0688     4.1517     5.7539 
   H  61    5.1927     4.0601     3.8242     5.0568     4.9340     5.8502 
   H  62    4.7390     3.1879     3.0148     4.1828     4.6402     4.9910 
   H  63    3.1435     2.8861     4.5439     2.4321     4.1201     1.6200 
   H  64    5.3529     1.4157     1.3583     1.1766     5.9849     2.0725 
   H  65    5.9820     2.2055     2.0758     1.6200     6.6849     2.2055 
   H  66    5.4452     2.0726     2.5983     1.1767     6.2276     1.4157 
   H  67    2.0787     4.2745     5.3786     5.0194     1.4157     5.2381 
   H  68    2.6200     6.6200     8.1660     6.9463     2.2901     6.6367 
   H  69    2.4604     1.8627     3.5924     1.9420     3.2835     1.7619 
   H  70    3.1570     6.8499     8.5341     6.9241     3.3764     6.3785 
   H  71    2.4074     5.7459     6.9881     6.3711     1.4156     6.4025 
   H  72    3.1822     6.2870     7.4070     6.9778     2.1829     7.0793 
   H  73    2.3243     4.8062     6.5380     4.6700     3.1936     4.0002 
   H  74    3.1408     6.8428     8.1660     7.3890     2.2901     7.3069 
   H  75    1.1737     3.2541     4.9445     3.4138     2.1519     3.0842 
   H  76    4.9596     3.3408     4.5697     2.4295     5.9192     1.4956 
   H  77    5.5855     4.2144     5.3852     3.2877     6.5693     2.3716 
   H  78    5.0512     4.3695     5.7413     3.5488     6.0494     2.5559 
   H  79    3.7057     5.6940     6.4836     6.5418     2.8292     6.8750 
   H  80    2.7431     4.3831     6.1035     4.0997     3.7043     3.3320 
   H  81    1.9442     5.7324     7.3883     5.8946     2.2285     5.4501 
   H  82    1.3546     5.3401     6.9222     5.6426     1.3763     5.3407 
   H  83    0.7348     4.5421     6.1708     4.7903     1.3938     4.4649 
   H  84    7.3222     4.1177     4.2146     3.2284     8.1702     3.1408 
   H  85    6.9098     4.2310     4.7326     3.2476     7.8206     2.8292 
   H  86    4.5191     7.3866     8.3422     8.1460     3.5191     8.3232 
   H  87    4.9877     7.3139     8.0641     8.1561     4.0130     8.4590 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    5.5678     0.0000 
   C  27    3.5133     5.5587     0.0000 
   C  28    1.0000     6.2450     4.4642     0.0000 
   C  29    5.7549     5.0855     2.6509     6.7542     0.0000 
   C  30    2.0000     5.1962     5.2127     1.7321     7.0298     0.0000 
   C  31    1.7321     6.0828     5.2291     1.0001     7.3328     1.0000 
   C  32    2.6371     4.9332     1.0000     3.6230     3.1775     4.2332 
   C  33    3.4115     4.2059     6.0094     3.3843     7.2883     1.6778 
   C  34    1.6682     5.2120     1.8477     2.6371     4.1744     3.4275 
   C  35    1.8521     7.3810     4.1118     1.6856     6.7018     3.4114 
   C  36    6.0812     6.4088     2.5977     7.0497     1.4025     7.6382 
   C  37    0.9698     6.3966     3.3900     1.3289     5.8837     2.8482 
   C  38    4.7321     7.2320     1.7321     5.5565     3.3394     6.6268 
   C  39    4.3646     3.9188     6.6927     4.3832     7.6803     2.6762 
   C  40    1.5073     6.1423     2.4142     2.2426     4.9721     3.5032 
   C  41    0.5783     5.8895     4.0792     0.4335     6.3309     1.7099 
   C  42    5.1261     4.7306     7.6576     4.9907     8.6787     3.2604 
   H  43    3.8787     1.8397     3.8451     4.6695     4.0298     3.9755 
   H  44    3.8917     2.8113     2.7600     4.8281     2.7862     4.5875 
   H  45    3.1022     3.2657     2.3802     4.0507     3.1616     3.9400 
   H  46    2.3054     3.2645     3.6075     3.0155     4.8273     2.3918 
   H  47    5.2330     1.3800     4.4511     6.0633     3.7096     5.3763 
   H  48    5.7745     2.7431     4.0342     6.7055     2.5379     6.3328 
   H  49    2.1828     3.9400     2.2348     3.1512     3.7728     3.2657 
   H  50    1.4156     4.5875     2.4089     2.4059     4.3849     2.8114 
   H  51    2.8785     2.8599     4.3604     3.4231     5.3502     2.3831 
   H  52    3.7451     2.0441     4.8167     4.2969     5.3770     3.1523 
   H  53    3.7305     1.8431     4.1387     4.4487     4.5068     3.6064 
   H  54    3.9990     3.4051     2.2510     4.9762     2.2055     4.9480 
   H  55    6.4445     3.1879     4.4857     7.3845     2.5945     7.0274 
   H  56    6.8429     4.0602     4.4511     7.8144     2.1465     7.6201 
   H  57    6.1022     4.0750     3.5762     7.0878     1.3655     7.0274 
   H  58    6.6018     2.2901     5.2346     7.4716     3.6968     6.8429 
   H  59    4.9645     5.4331     1.6126     5.9498     1.1157     6.4504 
   H  60    5.5055     0.6200     5.8741     6.1022     5.6117     4.9156 
   H  61    6.1810     0.6200     6.1137     6.8428     5.4543     5.7415 
   H  62    5.6972     0.6200     5.2974     6.4445     4.5829     5.5323 
   H  63    3.0293     5.7719     0.6200     3.9452     3.2671     4.8336 
   H  64    5.8438     4.5830     3.0053     6.8420     0.6200     6.9629 
   H  65    6.3726     5.4545     3.2049     7.3715     0.6200     7.6432 
   H  66    5.7320     5.6116     2.4066     6.7227     0.6200     7.1501 
   H  67    3.0249     3.0808     4.8669     3.4151     5.9094     2.1253 
   H  68    2.2901     6.6018     5.8027     1.4158     7.9463     1.4158 
   H  69    2.8235     4.3282     1.3635     3.8234     2.9412     4.1746 
   H  70    2.3011     7.6741     5.4222     1.4340     7.8977     2.8568 
   H  71    2.9635     4.6534     5.8295     2.8244     7.3199     1.0950 
   H  72    3.7600     4.7361     6.5550     3.5760     7.9003     1.8479 
   H  73    1.4769     6.6115     3.0134     1.9383     5.5966     3.4315 
   H  74    3.3533     5.8808     6.6267     2.8292     8.3631     1.4157 
   H  75    1.3497     4.7859     2.3278     2.3492     4.4110     2.8858 
   H  76    4.8495     6.8234     1.5200     5.7338     2.7268     6.6631 
   H  77    5.3478     7.6964     2.2900     6.1610     3.4803     7.2468 
   H  78    4.6946     7.6689     2.1115     5.4446     3.9543     6.6485 
   H  79    4.5594     3.3437     6.5737     4.7028     7.3568     3.0549 
   H  80    2.0989     6.6275     2.3320     2.7356     4.9732     4.0989 
   H  81    1.1502     6.4713     4.5483     0.2297     6.8856     1.9225 
   H  82    1.0512     5.6943     4.5291     0.6592     6.6426     1.1062 
   H  83    0.3385     5.3164     3.6553     1.0449     5.7897     1.7088 
   H  84    7.4594     7.5724     3.9506     8.4147     2.4960     9.0509 
   H  85    6.9129     7.8174     3.4297     7.8262     2.8059     8.6386 
   H  86    5.0917     5.2862     7.8489     4.8364     9.0317     3.1383 
   H  87    5.7005     4.7494     8.1021     5.5984     8.9767     3.8665 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    4.3138     0.0000 
   C  33    2.6536     5.0135     0.0000 
   C  34    3.3819     1.0000     4.4473     0.0000 
   C  35    2.6354     3.5722     5.0368     2.6458     0.0000 
   C  36    7.7704     3.4566     8.1551     4.4153     6.6535     0.0000 
   C  37    2.3134     2.7104     4.3549     1.7321     1.0001     5.9831 
   C  38    6.4526     2.6457     7.6115     3.2110     4.6979     2.4690 
   C  39    3.6426     5.7156     1.0000     5.2591     6.0292     8.6654 
   C  40    3.1669     1.8478     4.8146     1.0000     1.7321     4.9967 
   C  41    1.2176     3.2144     3.2833     2.2393     1.7633     6.6544 
   C  42    4.1333     6.6725     1.7321     6.1628     6.6718     9.6637 
   H  43    4.7101     3.1296     3.5550     3.3738     5.6341     5.1711 
   H  44    5.1245     2.2684     4.5624     2.8530     5.4179     3.8854 
   H  45    4.3998     1.6676     4.1416     2.0961     4.6261     4.0453 
   H  46    3.0491     2.6436     2.4976     2.3655     4.1362     5.6575 
   H  47    6.1257     3.9894     4.7877     4.4860     6.9254     5.0477 
   H  48    6.9530     3.8970     6.0024     4.6513     7.2666     3.9362 
   H  49    3.5889     1.2751     3.8048     1.2725     3.7002     4.4127 
   H  50    2.9562     1.4220     3.6845     0.7969     2.9156     4.8478 
   H  51    3.2271     3.4138     1.9578     3.1487     4.7306     6.2864 
   H  52    4.0520     3.9417     2.3114     3.8474     5.5965     6.4580 
   H  53    4.3972     3.3455     3.0763     3.4489     5.5380     5.6162 
   H  54    5.3859     1.9580     5.0864     2.7263     5.3632     3.2449 
   H  55    7.6458     4.4600     6.6690     5.2650     7.8971     3.9832 
   H  56    8.1661     4.6191     7.3939     5.5140     8.1589     3.4458 
   H  57    7.5041     3.7832     6.9650     4.7054     7.3430     2.7444 
   H  58    7.5792     5.0061     6.2133     5.6682     8.2179     5.0984 
   H  59    6.6243     2.3276     6.9485     3.3168     5.7209     1.2075 
   H  60    5.8449     5.1716     3.7791     5.3385     7.3467     6.9054 
   H  61    6.6486     5.5221     4.6534     5.8260     7.9983     6.8113 
   H  62    6.3723     4.7642     4.6763     5.1575     7.4668     5.9354 
   H  63    4.7601     0.8743     5.7719     1.4074     3.5002     3.1743 
   H  64    7.3470     3.3684     7.0792     4.3401     6.9376     2.0132 
   H  65    7.9526     3.7848     7.8665     4.7836     7.2876     1.4111 
   H  66    7.3708     3.1009     7.5426     4.0967     6.5166     0.8062 
   H  67    3.0571     3.9020     1.4158     3.5450     4.8562     6.8418 
   H  68    0.6200     4.9050     2.9243     3.9557     2.8643     8.3599 
   H  69    4.3984     0.6200     4.7523     1.3634     4.0090     3.4717 
   H  70    1.8680     4.7203     4.5216     3.7244     1.5358     8.0118 
   H  71    2.0459     4.8297     0.6200     4.1653     4.4971     8.0952 
   H  72    2.7251     5.5557     0.6199     4.9341     5.2586     8.7476 
   H  73    2.9248     2.4794     4.8882     1.5973     1.1053     5.5741 
   H  74    1.8396     5.6438     1.7068     4.8416     4.4721     9.0294 
   H  75    2.9618     1.3634     3.8324     0.6200     2.7529     4.8145 
   H  76    6.5815     2.5120     7.5255     3.2400     5.0357     1.8736 
   H  77    7.0652     3.2379     8.2223     3.8303     5.2446     2.3950 
   H  78    6.3817     2.9084     7.7465     3.3003     4.4218     3.0741 
   H  79    4.0482     5.6225     1.4158     5.2696     6.3028     8.4078 
   H  80    3.6988     2.0243     5.4339     1.4157     1.8397     4.8238 
   H  81    1.1133     3.7357     3.5866     2.7411     1.5259     7.1414 
   H  82    0.7027     3.6111     2.7322     2.6829     2.3117     7.0677 
   H  83    1.5794     2.7346     3.0767     1.8121     2.1584     6.1912 
   H  84    9.1622     4.8524     9.5605     5.7912     7.9051     1.4158 
   H  85    8.6411     4.4069     9.3238     5.2640     7.1481     1.4158 
   H  86    3.9182     6.8531     1.8396     6.2656     6.5212     9.9585 
   H  87    4.7506     7.1285     2.2900     6.6701     7.2764    10.0166 

              C  37      C  38      C  39      C  40      C  41      C  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    4.2882     0.0000 
   C  39    5.3207     8.3519     0.0000 
   C  40    1.0000     3.3155     5.7183     0.0000 
   C  41    1.1500     5.2401     4.2709     1.9495     0.0000 
   C  42    6.0535     9.2972     1.0000     6.5457     4.9489     0.0000 
   H  43    4.6375     5.5629     3.7325     4.3150     4.2760     4.7149 
   H  44    4.4326     4.4207     4.8978     3.8529     4.3995     5.8949 
   H  45    3.6380     4.1079     4.6207     3.0918     3.6197     5.6185 
   H  46    3.1704     5.2891     3.0892     3.1067     2.6384     4.0662 
   H  47    5.9255     6.0495     4.7648     5.4747     5.6607     5.6850 
   H  48    6.2924     5.3997     6.0932     5.6429     6.2785     7.0407 
   H  49    2.7077     3.9199     4.4583     2.2313     2.7179     5.4271 
   H  50    1.9186     3.9319     4.4722     1.5668     1.9737     5.3881 
   H  51    3.8051     6.0584     2.3839     3.8487     3.1009     3.3791 
   H  52    4.6577     6.5455     2.3671     4.6290     3.9778     3.3444 
   H  53    4.5540     5.8691     3.2350     4.3387     4.0760     4.2184 
   H  54    4.4091     3.8474     5.4834     3.7089     4.5427     6.4831 
   H  55    6.9327     5.7152     6.7209     6.2467     6.9560     7.6528 
   H  56    7.2295     5.4519     7.5080     6.4580     7.3813     8.4565 
   H  57    6.4321     4.6024     7.1867     5.6293     6.6543     8.1632 
   H  58    7.2248     6.6335     6.1026     6.6682     7.0592     6.9732 
   H  59    4.9648     2.2763     7.4714     4.0100     5.5420     8.4682 
   H  60    6.3821     7.5780     3.3947     6.2242     5.7735     4.1623 
   H  61    7.0151     7.7652     4.2609     6.7604     6.4934     4.9962 
   H  62    6.4706     6.9243     4.4675     6.1223     6.0669     5.3105 
   H  63    2.8127     1.8397     6.5206     1.8225     3.5793     7.4601 
   H  64    6.0705     3.8911     7.3990     5.2073     6.4118     8.3911 
   H  65    6.4853     3.6843     8.2277     5.5618     6.9490     9.2236 
   H  66    5.7579     2.8163     7.9998     4.8057     6.3103     8.9998 
   H  67    3.9850     6.5467     1.8397     4.1554     3.1471     2.8293 
   H  68    2.7364     6.9656     3.8721     3.6556     1.7367     4.2260 
   H  69    3.0842     3.0924     5.3765     2.3278     3.3963     6.3551 
   H  70    2.0333     6.1928     5.5098     3.0159     1.8266     5.9574 
   H  71    3.8753     7.3680     1.5968     4.4220     2.7660     2.1829 
   H  72    4.6661     8.1254     1.0812     5.2176     3.5468     1.4156 
   H  73    0.6113     3.7450     5.8360     0.6318     1.7513     6.6022 
   H  74    4.1029     8.0347     2.4380     4.8586     2.9583     2.5657 
   H  75    1.7618     3.8005     4.6391     1.3634     1.9219     5.5447 
   H  76    4.5206     0.6200     8.2120     3.5243     5.3869     9.1776 
   H  77    4.8810     0.6200     8.9519     3.9184     5.8510     9.9023 
   H  78    4.1365     0.6200     8.5348     3.2148     5.1642     9.4562 
   H  79    5.5281     8.2682     0.6201     5.8252     4.5404     1.4158 
   H  80    1.4157     2.9077     6.3380     0.6200     2.4919     7.1647 
   H  81    1.3064     5.5797     4.5864     2.2660     0.6200     5.1732 
   H  82    1.7700     5.7833     3.7295     2.5314     0.6200     4.3630 
   H  83    1.3064     4.9551     4.0268     1.7987     0.6199     4.7948 
   H  84    7.3004     3.3874    10.0482     6.3035     8.0283    11.0478 
   H  85    6.6355     2.4913     9.9035     5.6370     7.4648    10.8950 
   H  86    5.9819     9.4455     1.4157     6.5574     4.8482     0.6200 
   H  87    6.6379     9.7668     1.4157     7.0973     5.5444     0.6200 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    1.2868     0.0000 
   H  45    1.4767     0.7971     0.0000 
   H  46    1.6724     2.2164     1.6657     0.0000 
   H  47    1.4158     1.7254     2.3955     3.0856     0.0000 
   H  48    2.4522     1.8828     2.6762     3.9441     1.4158     0.0000 
   H  49    2.1013     1.7321     0.9351     1.3735     3.2553     3.6090 
   H  50    2.7751     2.5291     1.7320     1.5842     4.0148     4.4048 
   H  51    1.6643     2.6054     2.2415     0.7888     3.0203     4.1083 
   H  52    1.3713     2.5963     2.4988     1.5238     2.4788     3.7440 
   H  53    0.4975     1.7361     1.7629     1.4378     1.7803     2.9263 
   H  54    1.9331     0.6481     1.0082     2.6508     2.2092     1.9436 
   H  55    3.1297     2.5565     3.3424     4.6390     1.9721     0.6949 
   H  56    3.8390     3.0448     3.7774     5.2318     2.8060     1.4158 
   H  57    3.4558     2.4516     3.1077     4.6677     2.7145     1.3470 
   H  58    2.8736     2.8161     3.5955     4.5318     1.4674     1.2347 
   H  59    4.0503     2.7671     2.8514     4.4511     4.1182     3.2235 
   H  60    2.0437     3.1810     3.5194     3.2123     1.9418     3.3363 
   H  61    2.4522     3.3547     3.8564     3.8761     1.7732     3.0000 
   H  62    1.8332     2.5410     3.1165     3.4298     0.8982     2.1650 
   H  63    3.9876     3.0381     2.5145     3.4788     4.7613     4.4940 
   H  64    3.6892     2.5191     3.0299     4.6742     3.2031     1.9554 
   H  65    4.5398     3.3310     3.7566     5.4206     4.0753     2.7877 
   H  66    4.4313     3.1542     3.4029     5.0524     4.2462     3.1348 
   H  67    2.1493     3.1580     2.7981     1.2598     3.4399     4.6013 
   H  68    5.2915     5.7400     5.0189     3.6420     6.7055     7.5613 
   H  69    2.5435     1.6501     1.0685     2.2890     3.3696     3.3296 
   H  70    6.0995     6.1928     5.4026     4.4493     7.4872     8.0755 
   H  71    3.7891     4.6704     4.1587     2.4938     5.1020     6.2371 
   H  72    4.1702     5.1811     4.7483     3.0945     5.3827     6.6145 
   H  73    4.8057     4.4349     3.6591     3.4679     6.0196     6.2484 
   H  74    5.0000     5.8036     5.2253     3.5904     6.3328     7.4373 
   H  75    2.9685     2.6715     1.8763     1.7850     4.1904     4.5381 
   H  76    5.2218     4.0240     3.8052     5.1251     5.5944     4.8616 
   H  77    6.0749     4.8928     4.6398     5.8800     6.4712     5.7180 
   H  78    5.9494     4.8644     4.4766     5.5183     6.5318     5.9538 
   H  79    3.3485     4.5725     4.3868     2.9804     4.2696     5.6316 
   H  80    4.7896     4.2011     3.4796     3.6800     5.8750     5.9152 
   H  81    4.8858     5.0166     4.2343     3.2366     6.2757     6.8968 
   H  82    4.2005     4.5050     3.7588     2.5284     5.6113     6.3580 
   H  83    3.6697     3.7833     3.0075     2.0533     5.0471     5.6608 
   H  84    6.4852     5.2114     5.4357     7.0634     6.1932     4.9392 
   H  85    6.5197     5.2341     5.2998     6.8417     6.4606     5.3437 
   H  86    5.1321     6.2625     5.9214     4.3107     6.1790     7.5080 
   H  87    4.9656     6.1920     5.9828     4.4952     5.8144     7.2025 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    0.7970     0.0000 
   H  51    2.1388     2.3604     0.0000 
   H  52    2.6982     3.0893     0.8768     0.0000 
   H  53    2.1994     2.7733     1.2400     0.8768     0.0000 
   H  54    1.8264     2.5870     3.1447     3.2189     2.3713     0.0000 
   H  55    4.2696     5.0622     4.7911     4.3910     3.5942     2.5389 
   H  56    4.6638     5.4322     5.4750     5.1545     4.3234     2.8452 
   H  57    3.9441     4.6866     5.0130     4.8205     3.9532     2.1211 
   H  58    4.5178     5.3074     4.4864     3.9037     3.2466     3.0570 
   H  59    3.2102     3.6797     5.0893     5.2976     4.4742     2.1190 
   H  60    4.0823     4.6575     2.6791     1.8087     1.8903     3.8066 
   H  61    4.5535     5.2069     3.4392     2.5969     2.4611     3.9209 
   H  62    3.8924     4.6007     3.1543     2.4195     1.9973     3.0770 
   H  63    2.1288     2.0943     4.2591     4.8125     4.2176     2.6188 
   H  64    3.7583     4.4407     5.1237     5.0571     4.1804     2.0256 
   H  65    4.3898     5.0048     5.9198     5.9016     5.0262     2.7807 
   H  66    3.8875     4.4164     5.6362     5.7462     4.8903     2.5287 
   H  67    2.6333     2.7481     0.5598     1.0417     1.6839     3.7039 
   H  68    4.2079     3.5651     3.7638     4.5601     4.9600     6.0058 
   H  69    0.9522     1.4446     3.0176     3.4536     2.7961     1.3869 
   H  70    4.4787     3.6957     4.8385     5.7071     5.8825     6.2811 
   H  71    3.6897     3.4434     2.1290     2.6693     3.3394     5.1421 
   H  72    4.3732     4.1939     2.5772     2.9039     3.6884     5.7005 
   H  73    2.7643     2.0307     4.1625     4.9858     4.7831     4.3220 
   H  74    4.6305     4.2219     3.3358     3.9074     4.5626     6.2281 
   H  75    0.9473     0.2051     2.5575     3.2932     2.9756     2.6890 
   H  76    3.7537     3.8909     5.8715     6.2883     5.5639     3.4190 
   H  77    4.5076     4.5462     6.6431     7.1035     6.4024     4.2932 
   H  78    4.1726     4.0682     6.3011     6.8494     6.2213     4.3226 
   H  79    4.3487     4.4731     2.2133     1.9819     2.8577     5.1844 
   H  80    2.6883     2.1088     4.4363     5.1957     4.8538     3.9719 
   H  81    3.3255     2.5657     3.6521     4.5262     4.6713     5.1466 
   H  82    2.9179     2.2603     2.8445     3.7087     3.9354     4.7307 
   H  83    2.1176     1.4062     2.5812     3.4537     3.4894     3.9439 
   H  84    5.8284     6.2546     7.6762     7.8041     6.9473     4.5862 
   H  85    5.5244     5.8286     7.5202     7.7671     6.9467     4.5867 
   H  86    5.6398     5.5147     3.6866     3.7747     4.6348     6.8270 
   H  87    5.8673     5.8855     3.7669     3.6015     4.4766     6.8012 

              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    1.1752     2.0000     2.3825     0.0000 
   H  59    3.4643     3.1778     2.3263     4.4519     0.0000 
   H  60    3.8024     4.6723     4.6551     2.9056     5.8856     0.0000 
   H  61    3.3349     4.2101     4.3470     2.2901     5.8900     0.8768 
   H  62    2.5761     3.4508     3.5086     1.6779     5.0165     1.2400 
   H  63    4.9896     5.0130     4.1432     5.6637     2.2313     6.0313 
   H  64    1.9750     1.5616     0.7471     3.0870     1.6202     5.1321 
   H  65    2.6883     2.0593     1.4695     3.8483     1.6092     6.0075 
   H  66    3.2142     2.7469     1.9849     4.3095     0.7960     6.1166 
   H  67    5.2753     5.9847     5.5495     4.8931     5.6427     2.7926 
   H  68    8.2548     8.7828     8.1237     8.1644     7.2231     6.3310 
   H  69    3.9203     4.1508     3.3482     4.4095     2.2765     4.5871 
   H  70    8.7450     9.1260     8.3640     8.8831     6.9968     7.5155 
   H  71    6.9184     7.6011     7.1113     6.5539     6.8888     4.2714 
   H  72    7.2779     8.0091     7.5848     6.7958     7.5403     4.2737 
   H  73    6.8610     7.0861     6.2598     7.2503     4.6193     6.6505 
   H  74    8.1237     8.7828     8.2548     7.7883     7.8345     5.4779 
   H  75    5.1876     5.5318     4.7700     5.4650     3.6626     4.8610 
   H  76    5.1443     4.8501     4.0087     6.0961     1.6853     7.2030 
   H  77    5.9724     5.6251     4.8063     6.9511     2.5097     8.0685 
   H  78    6.2954     6.0574     5.2022     7.1843     2.8796     7.9836 
   H  79    6.2385     7.0469     6.7767     5.5644     7.2297     2.8004 
   H  80    6.4843     6.6173     5.7644     6.9960     3.9420     6.7440 
   H  81    7.5730     7.9888     7.2522     7.6781     6.0579     6.3312 
   H  82    7.0468     7.5351     6.8517     7.0467     5.9229     5.5175 
   H  83    6.3396     6.7763     6.0610     6.4407     5.0495     5.2300 
   H  84    4.8165     4.0994     3.6190     5.9867     2.6204     8.1061 
   H  85    5.3519     4.7429     4.1134     6.4878     2.4725     8.3048 
   H  86    8.1366     8.9224     8.5878     7.5028     8.7550     4.7324 
   H  87    7.7859     8.6134     8.3790     7.0288     8.8323     4.1521 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    0.8768     0.0000 
   H  63    6.3511     5.5697     0.0000 
   H  64    4.9174     4.0545     3.6018     0.0000 
   H  65    5.7745     4.9175     3.8247     0.8769     0.0000 
   H  66    6.0072     5.1318     3.0240     1.2400     0.8767     0.0000 
   H  67    3.6169     3.4574     4.7293     5.6771     6.4774     6.1953 
   H  68    7.1535     6.9178     5.3144     7.9658     8.5663     7.9751 
   H  69    4.9121     4.1466     1.4462     3.0261     3.5609     2.9854 
   H  70    8.2688     7.8785     4.8381     8.0530     8.5044     7.7889 
   H  71    5.1368     5.0824     5.5354     7.1615     7.9144     7.5261 
   H  72    5.1505     5.2311     6.2881     7.6971     8.4811     8.1458 
   H  73    7.2314     6.6304     2.4070     5.8385     6.1826     5.4153 
   H  74    6.3492     6.3190     6.2483     8.2536     8.9699     8.5165 
   H  75    5.4050     4.7905     1.9710     4.4947     5.0298     4.4137 
   H  76    7.3358     6.4811     1.8332     3.2885     3.0643     2.1967 
   H  77    8.2115     7.3577     2.4522     4.0706     3.7316     2.9025 
   H  78    8.2190     7.3929     2.0438     4.4984     4.3043     3.4361 
   H  79    3.6593     3.9100     6.4580     7.0374     7.8835     7.7128 
   H  80    7.2417     6.5678     1.7120     5.2762     5.5363     4.7325 
   H  81    7.0700     6.6663     4.0126     6.9896     7.5011     6.8364 
   H  82    6.2818     5.9309     4.0682     6.6713     7.2626     6.6717 
   H  83    5.9256     5.4722     3.2078     5.8427     6.4093     5.8027 
   H  84    7.9163     7.0528     4.4914     2.9990     2.1529     2.0579 
   H  85    8.2261     7.3500     3.8856     3.4027     2.6869     2.2218 
   H  86    5.5781     5.8532     7.6062     8.7760     9.5921     9.3217 
   H  87    4.9414     5.3518     7.9362     8.6548     9.5028     9.3288 

              H  67      H  68      H  69      H  70      H  71      H  72
              ------------------------------------------------------------------
   H  67    0.0000 
   H  68    3.5395     0.0000 
   H  69    3.5397     5.0091     0.0000 
   H  70    4.7855     1.7624     5.0331     0.0000 
   H  71    1.6621     2.3046     4.6409     3.9130     0.0000 
   H  72    2.0354     2.8660     5.3244     4.5667     0.7970     0.0000 
   H  73    4.4025     3.3400     2.9476     2.4697     4.4341     5.2291 
   H  74    2.8952     1.7320     5.5587     3.4944     1.2381     1.3568 
   H  75    2.9341     3.5621     1.4745     3.5960     3.5674     4.3283 
   H  76    6.3838     7.1234     2.8572     6.4899     7.3299     8.0650 
   H  77    7.1393     7.5725     3.6526     6.7549     7.9849     8.7401 
   H  78    6.7629     6.8604     3.4252     5.9457     7.4576     8.2322 
   H  79    1.7321     4.3400     5.2281     5.9116     2.0355     1.6621 
   H  80    4.7609     4.1490     2.5908     3.2917     5.0356     5.8319 
   H  81    3.6439     1.4409     3.9655     1.2139     3.0174     3.7576 
   H  82    2.7892     1.3048     3.7045     2.0009     2.1855     2.9531 
   H  83    2.7019     2.1737     2.8485     2.4429     2.6394     3.4364 
   H  84    8.2338     9.7454     4.8873     9.3145     9.5092    10.1562 
   H  85    8.0659     9.1999     4.5732     8.6095     9.2045     9.8975 
   H  86    3.1269     3.9250     6.5841     5.6824     2.1355     1.3414 
   H  87    3.2380     4.8454     6.7773     6.5772     2.7806     2.0285 

              H  73      H  74      H  75      H  76      H  77      H  78
              ------------------------------------------------------------------
   H  73    0.0000 
   H  74    4.7089     0.0000 
   H  75    1.8402     4.3008     0.0000 
   H  76    4.0208     8.0785     3.7865     0.0000 
   H  77    4.3253     8.6545     4.4176     0.8768     0.0000 
   H  78    3.5571     8.0388     3.9141     1.2400     0.8768     0.0000 
   H  79    6.0064     3.0086     4.6546     8.0838     8.8555     8.4940 
   H  80    0.8396     5.4342     1.9040     3.2042     3.4857     2.7225 
   H  81    1.9026     2.9529     2.4953     5.7806     6.1783     5.4425 
   H  82    2.3699     2.3434     2.2603     5.8944     6.3988     5.7376 
   H  83    1.8118     3.0908     1.3891     5.0389     5.5737     4.9483 
   H  84    6.8530    10.4442     6.2145     2.9053     3.0687     3.9085 
   H  85    6.1405    10.0505     5.7564     2.1197     2.0791     2.9476 
   H  86    6.5543     2.2054     5.6558     9.3651    10.0578     9.5656 
   H  87    7.1774     3.1759     6.0502     9.6203    10.3657     9.9499 

              H  79      H  80      H  81      H  82      H  83      H  84
              ------------------------------------------------------------------
   H  79    0.0000 
   H  80    6.4398     0.0000 
   H  81    4.9169     2.7221     0.0000 
   H  82    4.0436     3.0942     0.8768     0.0000 
   H  83    4.2218     2.4036     1.2399     0.8768     0.0000 
   H  84    9.7696     6.0655     8.4956     8.4598     7.5830     0.0000 
   H  85    9.6864     5.3219     7.8831     7.9451     7.0761     1.0739 
   H  86    1.9437     7.1708     5.0010     4.2406     4.7717    11.3562 
   H  87    1.6200     7.7172     5.7838     4.9655     5.3664    11.3845 

              H  85      H  86      H  87
              ---------------------------------
   H  85    0.0000 
   H  86   11.1508     0.0000 
   H  87   11.2799     1.0739     0.0000 



ATOMIC CHARGES
   O   1   -0.3771934028
   O   2   -0.3886588004
   O   3   -0.4398406278
   O   4   -0.5045716299
   O   5   -0.3717361125
   O   6   -0.5048479699
   O   7   -0.2702067512
   O   8   -0.2266942786
   N   9   -0.3371849743
   N  10   -0.2787261885
   N  11   -0.2949801060
   C  12    0.0849244028
   C  13   -0.0212727035
   C  14   -0.0372986593
   C  15    0.0872481528
   C  16    0.0030890072
   C  17   -0.0196194579
   C  18   -0.0620336647
   C  19    0.0204940007
   C  20   -0.0761247618
   C  21   -0.0564996576
   C  22   -0.0333703295
   C  23    0.0762241799
   C  24    0.1549572256
   C  25    0.1431114422
   C  26    0.0369117728
   C  27    0.1174930450
   C  28    0.0794526246
   C  29   -0.0402324139
   C  30    0.1398487869
   C  31    0.0064875025
   C  32   -0.0517853749
   C  33    0.0273117950
   C  34   -0.0627402028
   C  35    0.2440733156
   C  36    0.3983291742
   C  37    0.0115431348
   C  38    0.0373837493
   C  39   -0.0742459112
   C  40   -0.0541243739
   C  41   -0.0347813140
   C  42   -0.1011661291
   H  43    0.0621743778
   H  44    0.0293629198
   H  45    0.0293629198
   H  46    0.0302081977
   H  47    0.0624772238
   H  48    0.0366176631
   H  49    0.0317525563
   H  50    0.0317525563
   H  51    0.0232519896
   H  52    0.0232519896
   H  53    0.0232519896
   H  54    0.0576215345
   H  55    0.0236169858
   H  56    0.0236169858
   H  57    0.0236169858
   H  58    0.2099128407
   H  59    0.0812233203
   H  60    0.0523627474
   H  61    0.0523627474
   H  62    0.0523627474
   H  63    0.0680962765
   H  64    0.0275526326
   H  65    0.0275526326
   H  66    0.0275526326
   H  67    0.1464930869
   H  68    0.0674409196
   H  69    0.0598826852
   H  70    0.1552319093
   H  71    0.0504772883
   H  72    0.0504772883
   H  73    0.2922343428
   H  74    0.2922213742
   H  75    0.0615394974
   H  76    0.0523772110
   H  77    0.0523772110
   H  78    0.0523772110
   H  79    0.0581746246
   H  80    0.0621697762
   H  81    0.0279122399
   H  82    0.0279122399
   H  83    0.0279122399
   H  84    0.1482402462
   H  85    0.1482402462
   H  86    0.0532226967
   H  87    0.0532226967


BOND ANGLES
  12    1   26   C3   O3   C3    120.001
  15    2   58   C3   O3   HO    120.002
  24    3   36   C3   O3   C2    119.996
  25    4   73  Car   O3   HO    129.995
  27    5   38   C3   O3   C3    120.004
  30    6   74  Car   O3   HO    119.998
  23    9   33  Car  Npl   C3    119.995
  23    9   67  Car  Npl   HC    120.000
  33    9   67   C3  Npl   HC    120.004
  28   10   35  Car  Nam   C2    108.836
  28   10   70  Car  Nam   HC    122.801
  35   10   70   C2  Nam   HC    128.364
  36   11   84   C2  Nam   HC    120.003
  36   11   85   C2  Nam   HC    119.998
  84   11   85   HC  Nam   HC    119.999
   1   12   13   O3   C3   C3    120.001
   1   12   15   O3   C3   C3    120.001
   1   12   43   O3   C3   HC     60.002
  13   12   15   C3   C3   C3    119.998
  13   12   43   C3   C3   HC     59.998
  15   12   43   C3   C3   HC    179.974
  12   13   14   C3   C3   C3    120.001
  12   13   44   C3   C3   HC     79.997
  12   13   45   C3   C3   HC    159.996
  14   13   44   C3   C3   HC    160.002
  14   13   45   C3   C3   HC     80.004
  44   13   45   HC   C3   HC     79.999
  13   14   17   C3   C3   C3    120.001
  13   14   18   C3   C3   C3    100.001
  13   14   46   C3   C3   HC    170.004
  17   14   18   C3   C3   C3    139.998
  17   14   46   C3   C3   HC     69.996
  18   14   46   C3   C3   HC     70.002
   2   15   12   O3   C3   C3    119.998
   2   15   16   O3   C3   C3    120.001
   2   15   47   O3   C3   HC     60.003
  12   15   16   C3   C3   C3    120.001
  12   15   47   C3   C3   HC     59.995
  16   15   47   C3   C3   HC    179.974
  15   16   20   C3   C3   C2    120.001
  15   16   21   C3   C3   C3    119.999
  15   16   48   C3   C3   HC     59.999
  20   16   21   C2   C3   C3    120.001
  20   16   48   C2   C3   HC    179.974
  21   16   48   C3   C3   HC     59.999
  14   17   19   C3   C3  Car    120.001
  14   17   49   C3   C3   HC     80.006
  14   17   50   C3   C3   HC    159.996
  19   17   49  Car   C3   HC    159.993
  19   17   50  Car   C3   HC     80.004
  49   17   50   HC   C3   HC     79.990
  14   18   51   C3   C3   HC     90.001
  14   18   52   C3   C3   HC    179.974
  14   18   53   C3   C3   HC     90.000
  51   18   52   HC   C3   HC     90.006
  51   18   53   HC   C3   HC    179.974
  52   18   53   HC   C3   HC     89.993
  17   19   23   C3  Car  Car    119.999
  17   19   25   C3  Car  Car    120.001
  23   19   25  Car  Car  Car    120.001
  16   20   22   C3   C2   C2    135.000
  16   20   54   C3   C2   HC    112.503
  22   20   54   C2   C2   HC    112.497
  16   21   55   C3   C3   HC     89.999
  16   21   56   C3   C3   HC    179.974
  16   21   57   C3   C3   HC     90.001
  55   21   56   HC   C3   HC     90.005
  55   21   57   HC   C3   HC    179.974
  56   21   57   HC   C3   HC     89.995
  20   22   24   C2   C2   C3    135.000
  20   22   29   C2   C2   C3    112.500
  24   22   29   C3   C2   C3    112.500
   9   23   19  Npl  Car  Car    139.999
   9   23   30  Npl  Car  Car     99.999
  19   23   30  Car  Car  Car    120.001
   3   24   22   O3   C3   C2    112.500
   3   24   27   O3   C3   C3    112.500
   3   24   59   O3   C3   HC     56.247
  22   24   27   C2   C3   C3    135.000
  22   24   59   C2   C3   HC     56.254
  27   24   59   C3   C3   HC    168.746
   4   25   19   O3  Car  Car    120.001
   4   25   28   O3  Car  Car    119.999
  19   25   28  Car  Car  Car    120.001
   1   26   60   O3   C3   HC     90.000
   1   26   61   O3   C3   HC    179.974
   1   26   62   O3   C3   HC     90.000
  60   26   61   HC   C3   HC     90.000
  60   26   62   HC   C3   HC    179.974
  61   26   62   HC   C3   HC     90.000
   5   27   24   O3   C3   C3    120.001
   5   27   32   O3   C3   C2    119.999
   5   27   63   O3   C3   HC     59.999
  24   27   32   C3   C3   C2    120.001
  24   27   63   C3   C3   HC    179.974
  32   27   63   C2   C3   HC     59.999
  10   28   25  Nam  Car  Car    120.001
  10   28   31  Nam  Car  Car    119.998
  25   28   31  Car  Car  Car    120.001
  22   29   64   C2   C3   HC     89.997
  22   29   65   C2   C3   HC    179.974
  22   29   66   C2   C3   HC     90.003
  64   29   65   HC   C3   HC     90.009
  64   29   66   HC   C3   HC    179.974
  65   29   66   HC   C3   HC     89.991
   6   30   23   O3  Car  Car    120.001
   6   30   31   O3  Car  Car    120.001
  23   30   31  Car  Car  Car    119.998
  28   31   30  Car  Car  Car    119.998
  28   31   68  Car  Car   HC    120.000
  30   31   68  Car  Car   HC    120.002
  27   32   34   C3   C2   C2    135.000
  27   32   69   C3   C2   HC    112.506
  34   32   69   C2   C2   HC    112.494
   9   33   39  Npl   C3   C2    119.995
   9   33   71  Npl   C3   HC     80.004
   9   33   72  Npl   C3   HC    160.008
  39   33   71   C2   C3   HC    160.001
  39   33   72   C2   C3   HC     79.997
  71   33   72   HC   C3   HC     80.004
  32   34   40   C2   C2   C2    135.006
  32   34   75   C2   C2   HC    112.503
  40   34   75   C2   C2   HC    112.492
   7   35   10   O2   C2  Nam    138.782
   7   35   37   O2   C2   C2    135.055
  10   35   37  Nam   C2   C2     86.162
   3   36    8   O3   C2   O2    120.005
   3   36   11   O3   C2  Nam    119.996
   8   36   11   O2   C2  Nam    119.999
  35   37   40   C2   C2   C2    119.997
  35   37   41   C2   C2   C3    110.002
  40   37   41   C2   C2   C3    130.000
   5   38   76   O3   C3   HC     89.997
   5   38   77   O3   C3   HC    179.974
   5   38   78   O3   C3   HC     90.012
  76   38   77   HC   C3   HC     89.991
  76   38   78   HC   C3   HC    179.974
  77   38   78   HC   C3   HC     90.000
  33   39   42   C3   C2   C2    120.002
  33   39   79   C3   C2   HC    119.999
  42   39   79   C2   C2   HC    119.999
  34   40   37   C2   C2   C2    120.004
  34   40   80   C2   C2   HC    119.995
  37   40   80   C2   C2   HC    120.001
  37   41   81   C2   C3   HC     89.997
  37   41   82   C2   C3   HC    179.974
  37   41   83   C2   C3   HC     89.998
  81   41   82   HC   C3   HC     90.000
  81   41   83   HC   C3   HC    179.974
  82   41   83   HC   C3   HC     90.005
  39   42   86   C2   C2   HC    119.992
  39   42   87   C2   C2   HC    119.999
  86   42   87   HC   C2   HC    120.009


TORSION ANGLES
  13   12    1   26    179.974
  15   12    1   26      0.026
  43   12    1   26    179.974
  12    1   26   60    179.974
  12    1   26   61    180.000
  12    1   26   62      0.026
  12   15    2   58    179.974
  16   15    2   58      0.026
  47   15    2   58    179.974
  22   24    3   36      0.026
  27   24    3   36    179.974
  59   24    3   36      0.026
  24    3   36    8      0.026
  24    3   36   11    179.974
  73    4   25   19    179.974
  73    4   25   28      0.026
  24   27    5   38      0.026
  32   27    5   38    179.974
  63   27    5   38    179.974
  27    5   38   76      0.026
  27    5   38   77      0.026
  27    5   38   78    179.974
  74    6   30   23    179.974
  74    6   30   31      0.026
  33    9   23   19    179.974
  33    9   23   30      0.026
  67    9   23   19      0.026
  67    9   23   30    179.974
  23    9   33   39    179.974
  23    9   33   71      0.026
  23    9   33   72      0.026
  67    9   33   39      0.026
  67    9   33   71    179.974
  67    9   33   72    179.974
  35   10   28   25      0.026
  35   10   28   31    179.974
  70   10   28   25    179.974
  70   10   28   31      0.026
  28   10   35    7    179.974
  28   10   35   37      0.026
  70   10   35    7      0.026
  70   10   35   37    179.974
  84   11   36    3    179.974
  84   11   36    8      0.026
  85   11   36    3      0.026
  85   11   36    8    179.974
   1   12   13   14      0.026
   1   12   13   44    179.974
   1   12   13   45    179.974
  15   12   13   14    179.974
  15   12   13   44      0.026
  15   12   13   45      0.026
  43   12   13   14      0.026
  43   12   13   44    179.974
  43   12   13   45    179.974
   1   12   15    2      0.026
   1   12   15   16    179.974
   1   12   15   47      0.026
  13   12   15    2    179.974
  13   12   15   16      0.026
  13   12   15   47    179.974
  43   12   15    2    179.974
  43   12   15   16      0.026
  43   12   15   47    179.974
  12   13   14   17    179.974
  12   13   14   18      0.026
  12   13   14   46      0.026
  44   13   14   17      0.026
  44   13   14   18    179.974
  44   13   14   46    179.974
  45   13   14   17      0.026
  45   13   14   18    179.974
  45   13   14   46    179.974
  13   14   17   19    179.974
  13   14   17   49      0.026
  13   14   17   50      0.026
  18   14   17   19      0.026
  18   14   17   49    179.974
  18   14   17   50    179.974
  46   14   17   19      0.026
  46   14   17   49    179.974
  46   14   17   50    179.974
  13   14   18   51    179.974
  13   14   18   52      0.026
  13   14   18   53      0.026
  17   14   18   51      0.026
  17   14   18   52    179.974
  17   14   18   53    179.974
  46   14   18   51      0.026
  46   14   18   52    179.974
  46   14   18   53    179.974
   2   15   16   20    179.974
   2   15   16   21      0.026
   2   15   16   48      0.026
  12   15   16   20      0.026
  12   15   16   21    179.974
  12   15   16   48    179.974
  47   15   16   20      0.026
  47   15   16   21    179.974
  47   15   16   48    179.974
  15   16   20   22    179.974
  15   16   20   54      0.026
  21   16   20   22      0.026
  21   16   20   54    179.974
  48   16   20   22    180.000
  48   16   20   54    180.000
  15   16   21   55      0.026
  15   16   21   56    179.974
  15   16   21   57    179.974
  20   16   21   55    179.974
  20   16   21   56      0.026
  20   16   21   57      0.026
  48   16   21   55      0.026
  48   16   21   56    179.974
  48   16   21   57    179.974
  14   17   19   23      0.026
  14   17   19   25    179.974
  49   17   19   23    179.974
  49   17   19   25      0.026
  50   17   19   23    179.974
  50   17   19   25      0.026
  17   19   23    9      0.026
  17   19   23   30    179.974
  25   19   23    9    179.974
  25   19   23   30      0.026
  17   19   25    4      0.026
  17   19   25   28    179.974
  23   19   25    4    179.974
  23   19   25   28      0.026
  16   20   22   24    179.974
  16   20   22   29      0.026
  54   20   22   24      0.026
  54   20   22   29    179.974
  20   22   24    3    179.974
  20   22   24   27      0.026
  20   22   24   59    179.974
  29   22   24    3      0.026
  29   22   24   27    179.974
  29   22   24   59      0.026
  20   22   29   64      0.026
  20   22   29   65    179.974
  20   22   29   66    179.974
  24   22   29   64    179.974
  24   22   29   65      0.026
  24   22   29   66      0.026
   9   23   30    6      0.026
   9   23   30   31    179.974
  19   23   30    6    179.974
  19   23   30   31      0.026
   3   24   27    5      0.026
   3   24   27   32    179.974
   3   24   27   63    179.974
  22   24   27    5    179.974
  22   24   27   32      0.026
  22   24   27   63      0.026
  59   24   27    5      0.026
  59   24   27   32    179.974
  59   24   27   63    179.974
   4   25   28   10      0.026
   4   25   28   31    179.974
  19   25   28   10    179.974
  19   25   28   31      0.026
   5   27   32   34      0.026
   5   27   32   69    179.974
  24   27   32   34    179.974
  24   27   32   69      0.026
  63   27   32   34      0.026
  63   27   32   69    179.974
  10   28   31   30    179.974
  10   28   31   68      0.026
  25   28   31   30      0.026
  25   28   31   68    179.974
   6   30   31   28    179.974
   6   30   31   68      0.026
  23   30   31   28      0.026
  23   30   31   68    179.974
  27   32   34   40      0.026
  27   32   34   75    179.974
  69   32   34   40    179.974
  69   32   34   75      0.026
   9   33   39   42    179.974
   9   33   39   79      0.026
  71   33   39   42      0.026
  71   33   39   79    179.974
  72   33   39   42      0.026
  72   33   39   79    179.974
  32   34   40   37    179.974
  32   34   40   80      0.026
  75   34   40   37      0.026
  75   34   40   80    179.974
   7   35   37   40      0.026
   7   35   37   41    179.974
  10   35   37   40    179.974
  10   35   37   41      0.026
  35   37   40   34    179.974
  35   37   40   80      0.026
  41   37   40   34      0.026
  41   37   40   80    179.974
  35   37   41   81      0.026
  35   37   41   82      0.026
  35   37   41   83    179.974
  40   37   41   81    179.974
  40   37   41   82    179.974
  40   37   41   83      0.026
  33   39   42   86      0.026
  33   39   42   87    179.974
  79   39   42   86    179.974
  79   39   42   87      0.026


CHIRAL ATOMS
  79   39   42   87      0.026
  79   39   42   87      0.026
  79   39   42   87      0.026
  79   39   42   87      0.026
  79   39   42   87      0.026
  79   39   42   87      0.026