Sign In Join Free

Products Information

Pazinaclone
Pazinaclone ID: API-29021
CAS:103255-66-9
Supplier:APIchem

Get a quote


SMILES:Clc1nc2nc(N3C(CC(=O)N4CCC5(OCCO5)CC4)c4c(C3=O)cccc4)ccc2cc1	ChemMol.com
FORMULA: C25H23ClN4O4
MASS: 478.9275
EXACT MASS: 478.1407829
INTERATOMIC DISTANCES

             Cl   1      O   2      O   3      O   4      O   5      N   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2   10.2027     0.0000 
   O   3    9.0577     1.6180     0.0000 
   O   4    8.1391     4.0882     4.4177     0.0000 
   O   5    4.9008     7.9230     7.5128     4.3705     0.0000 
   N   6    8.0012     2.7113     2.7113     1.7320     5.2176     0.0000 
   N   7    5.2622     6.1898     5.7365     2.9905     1.7763     3.5072 
   N   8    3.5302     7.3329     6.5483     4.6554     1.9835     4.8131 
   N   9    1.7702     8.7163     7.7157     6.3896     3.2799     6.3671 
   C  10    9.2081     1.0000     1.0000     3.6055     7.1113     2.0000 
   C  11    8.2336     1.9972     1.0893     3.4641     6.4300     1.7320 
   C  12    9.5603     1.0893     1.9972     3.0000     6.9370     1.7320 
   C  13    7.5768     2.6767     2.0886     2.6457     5.4471     1.0000 
   C  14    9.0008     2.0886     2.6767     2.0000     6.0373     1.0000 
   C  15    6.1850     5.3564     5.0881     2.0000     2.5788     2.6457 
   C  16    6.5298     4.4177     4.0882     1.7320     3.5105     1.7320 
   C  17    7.5256     3.6779     3.6779     1.0000     4.3069     1.0000 
   C  18    9.9825     1.6180     0.9999     5.2207     8.5013     3.5739 
   C  19   10.6433     0.9999     1.6180     5.0521     8.7284     3.5739 
   C  20    6.8440     5.7378     5.7205     1.8351     2.5818     3.0842 
   C  21    6.4448     6.7264     6.6363     2.8203     1.7763     4.0512 
   C  22    5.4513     6.9659     6.6410     3.3737     1.0000     4.2550 
   C  23    4.4273     6.3643     5.6588     3.7123     2.1683     3.8158 
   C  24    7.8431     5.4663     5.7313     1.3784     3.4782     3.0200 
   C  25    7.1349     7.3840     7.4486     3.3276     2.2533     4.7876 
   C  26    8.4194     6.2578     6.6550     2.2402     3.7443     3.9534 
   C  27    8.0982     7.1751     7.4570     3.0992     3.2418     4.7465 
   C  28    4.6529     5.6945     4.8247     3.7052     3.1646     3.3488 
   C  29    4.0693     6.1334     5.0391     4.6440     3.8158     4.0589 
   C  30    2.7152     7.6786     6.7078     5.4324     2.9121     5.3316 
   C  31    3.0693     7.1333     6.0208     5.4276     3.7139     5.0081 
   C  32    2.7152     7.6981     6.4373     6.3810     4.6639     5.7980 
   C  33    1.7703     8.7336     7.4785     7.2238     4.9203     6.7675 
   C  34    1.0001     9.2027     8.0645     7.2276     4.3215     7.0203 
   H  35    9.9969     1.3693     2.5794     2.9561     7.1126     2.0295 
   H  36   10.0834     0.5724     1.9536     3.5889     7.5556     2.3451 
   H  37    8.5021     1.9536     0.5724     4.0761     6.9749     2.3451 
   H  38    7.7257     2.5794     1.3693     3.7220     6.2476     2.0295 
   H  39    8.8989     2.6839     3.2699     1.4332     5.6402     1.0813 
   H  40    9.5807     2.0896     3.0240     2.1944     6.4366     1.5968 
   H  41    7.1790     3.0240     2.0896     3.1512     5.4656     1.5968 
   H  42    7.0570     3.2699     2.6839     2.4059     4.8347     1.0813 
   H  43    5.7463     5.2971     4.8446     2.3946     2.6733     2.6330 
   H  44    6.6058     3.9809     3.5155     2.0295     4.0166     1.4156 
   H  45    5.9312     4.7776     4.2482     2.3451     3.2647     2.1828 
   H  46   10.5066     2.0014     1.6116     5.8033     9.1201     4.1782 
   H  47    9.7143     2.1990     1.1202     5.5314     8.5470     3.8311 
   H  48   11.1594     1.1202     2.1990     5.1734     9.0394     3.8311 
   H  49   11.0567     1.6116     2.0014     5.6719     9.3050     4.1782 
   H  50    8.1503     4.8852     5.2399     0.8249     3.9873     2.5430 
   H  51    7.0173     7.9868     8.0077     3.9423     2.1272     5.3688 
   H  52    9.0337     6.2368     6.7816     2.3943     4.3603     4.1243 
   H  53    8.5449     7.6721     8.0203     3.6282     3.6504     5.3093 
   H  54    5.2631     5.0821     4.2627     3.2342     3.4806     2.7392 
   H  55    4.4106     5.8511     4.6472     4.8124     4.4135     4.0032 
   H  56    3.2148     7.4712     6.1324     6.5008     5.1645     5.7556 
   H  57    1.8858     9.1122     7.7961     7.7845     5.5319     7.2534 

              N   7      N   8      N   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    1.7320     0.0000 
   N   9    3.4922     1.7603     0.0000 
   C  10    5.3511     6.3976     7.7389     0.0000 
   C  11    4.6537     5.5371     6.8009     1.0000     0.0000 
   C  12    5.2388     6.5052     7.9907     1.0000     1.7320     0.0000 
   C  13    3.6729     4.6667     6.0479     1.7320     1.0000     2.0000 
   C  14    4.3906     5.7824     7.3605     1.7320     2.0000     1.0000 
   C  15    0.9941     2.6708     4.4218     4.5826     4.0000     4.3589 
   C  16    1.7764     3.1646     4.8195     3.6055     3.0000     3.4641 
   C  17    2.6708     4.1575     5.8193     3.0000     2.6457     2.6457 
   C  18    6.7251     7.5450     8.6829     1.6180     2.0714     2.4541 
   C  19    6.9691     7.9786     9.2496     1.6180     2.4541     2.0714 
   C  20    1.6095     3.3236     5.0756     5.0840     4.6537     4.6765 
   C  21    1.6095     3.0518     4.7127     6.0456     5.5561     5.6709 
   C  22    0.9941     2.0845     3.7196     6.1826     5.5524     5.9633 
   C  23    1.0000     1.0000     2.6799     5.4453     4.6194     5.5153 
   C  24    2.5962     4.3197     6.0742     4.9629     4.7267     4.3777 
   C  25    2.5962     3.8982     5.4582     6.7849     6.3850     6.3042 
   C  26    3.3001     4.9540     6.6692     5.8409     5.6780     5.1719 
   C  27    3.3000     4.7759     6.3973     6.6946     6.4384     6.0859 
   C  28    1.7320     1.7321     3.0416     4.7320     3.8341     4.9492 
   C  29    2.6457     2.0000     2.6902     5.1391     4.1693     5.5199 
   C  30    2.6457     1.0000     1.0416     6.7042     5.7742     6.9492 
   C  31    2.9999     1.7320     1.7760     6.1390     5.1675     6.5091 
   C  32    4.0415     2.6902     2.0693     6.6983     5.7023     7.1829 
   C  33    4.6535     3.0693     1.8001     7.7336     6.7392     8.1974 
   C  34    4.4240     2.7087     1.0416     8.2080     7.2340     8.5655 
   H  35    5.4717     6.8415     8.3874     1.5968     2.3451     0.6200 
   H  36    5.8520     7.0890     8.5427     1.0813     2.0295     0.6200 
   H  37    5.2001     5.9783     7.1462     1.0813     0.6200     2.0295 
   H  38    4.4801     5.1891     6.3514     1.5968     0.6200     2.3451 
   H  39    4.0697     5.5699     7.2132     2.3451     2.5068     1.5967 
   H  40    4.8510     6.3117     7.9220     2.0295     2.5068     1.0812 
   H  41    3.6964     4.4675     5.7227     2.0295     1.0812     2.5068 
   H  42    3.0590     4.0633     5.4882     2.3451     1.5967     2.5068 
   H  43    0.9014     2.2992     4.0043     4.4504     3.7591     4.3639 
   H  44    2.2458     3.4059     4.9546     3.1102     2.4267     3.1022 
   H  45    1.4887     2.6323     4.2381     3.8981     3.1670     3.8917 
   H  46    7.3438     8.1419     9.2450     2.1990     2.6902     2.9572 
   H  47    6.7749     7.4589     8.4926     2.0015     2.1811     2.9309 
   H  48    7.3003     8.3983     9.7268     2.0015     2.9309     2.1811 
   H  49    7.5392     8.4941     9.7115     2.1990     2.9572     2.6902 
   H  50    2.8922     4.6215     6.3814     4.4294     4.2724     3.7959 
   H  51    2.8922     3.9682     5.4050     7.3685     6.9359     6.9100 
   H  52    3.8842     5.5576     7.2804     5.9148     5.8556     5.1668 
   H  53    3.8843     5.2992     6.8740     7.2335     7.0153     6.5853 
   H  54    1.8396     2.2901     3.6615     4.1261     3.2476     4.3293 
   H  55    3.1408     2.6200     3.1850     4.8512     3.8590     5.3312 
   H  56    4.3807     3.1810     2.6892     6.4765     5.4766     7.0348 
   H  57    5.2632     3.6892     2.3593     8.1143     7.1150     8.6281 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   C  15    3.0000     3.4641     0.0000 
   C  16    2.0000     2.6457     1.0000     0.0000 
   C  17    1.7320     1.7320     1.7320     1.0000     0.0000 
   C  18    3.0608     3.3317     6.0499     5.0521     4.5663     0.0000 
   C  19    3.3317     3.0608     6.1914     5.2207     4.5663     1.0000 
   C  20    3.6728     3.7016     0.9940     1.7763     2.0845     6.6369 
   C  21    4.5609     4.7001     1.6117     2.5818     3.0568     7.5740 
   C  22    4.5573     5.0498     1.6094     2.5787     3.3235     7.6180 
   C  23    3.7139     4.7826     1.7764     2.1683     3.1646     6.6586 
   C  24    3.8192     3.3778     1.8227     2.2532     2.0895     6.5709 
   C  25    5.4048     5.3091     2.5576     3.4782     3.7900     8.3552 
   C  26    4.7954     4.1840     2.6956     3.2418     3.0636     7.4579 
   C  27    5.5053     5.0886     2.9791     3.7443     3.7927     8.3028 
   C  28    3.0186     4.3481     2.0846     1.9835     2.9370     5.8190 
   C  29    3.5235     5.0500     3.0842     2.9120     3.8089     5.9976 
   C  30    5.0081     6.3271     3.5072     3.8158     4.8131     7.6835 
   C  31    4.5166     6.0054     3.6729     3.7139     4.6666     6.9685 
   C  32    5.1856     6.7800     4.6919     4.6518     5.5670     7.3289 
   C  33    6.1977     7.7584     5.4219     5.5138     6.4649     8.3664 
   C  34    6.5794     8.0203     5.3064     5.5858     6.5758     8.9950 
   H  35    2.5068     1.0812     4.5429     3.7220     2.8113     2.9179 
   H  36    2.5068     1.5967     4.9779     4.0761     3.2657     2.1473 
   H  37    1.5967     2.5068     4.5875     3.5889     3.2657     1.5668 
   H  38    1.0812     2.5068     3.9399     2.9561     2.8113     2.3582 
   H  39    2.0295     0.6200     3.1022     2.4059     1.4156     3.9503 
   H  40    2.3451     0.6200     3.8917     3.1512     2.1829     3.5353 
   H  41    0.6200     2.3451     3.1671     2.1944     2.1829     3.0895 
   H  42    0.6200     2.0295     2.4267     1.4332     1.4156     3.6673 
   H  43    2.7738     3.5507     0.6200     0.9061     1.8697     5.8299 
   H  44    1.4332     2.4059     1.5967     0.6200     1.0813     4.4935 
   H  45    2.1943     3.1512     1.0813     0.6200     1.5967     5.2382 
   H  46    3.6808     3.8802     6.6694     5.6719     5.1738     0.6201 
   H  47    3.1769     3.7317     6.1725     5.1734     4.7972     0.6201 
   H  48    3.7317     3.1769     6.4755     5.5314     4.7972     1.6117 
   H  49    3.8802     3.6808     6.7815     5.8033     5.1738     1.1202 
   H  50    3.4172     2.7987     1.9871     2.1272     1.7003     6.0452 
   H  51    5.9473     5.9172     3.0272     3.9874     4.3690     8.9270 
   H  52    5.0299     4.2081     3.2151     3.6503     3.3200     7.5301 
   H  53    6.0949     5.5945     3.5979     4.3603     4.3728     8.8474 
   H  54    2.4054     3.7392     1.8718     1.5048     2.3964     5.2612 
   H  55    3.3373     4.9666     3.4460     3.1031     3.9078     5.5768 
   H  56    5.0580     6.7141     4.9351     4.7712     5.6318     6.9856 
   H  57    6.6339     8.2358     6.0136     6.0645     6.9997     8.6510 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    6.6461     0.0000 
   C  21    7.6229     1.0000     0.0000 
   C  22    7.7952     1.6117     0.9940     0.0000 
   C  23    7.0413     2.5788     2.5788     1.7764     0.0000 
   C  24    6.4297     1.0000     1.7320     2.5575     3.5400     0.0000 
   C  25    8.3197     1.7320     1.0000     1.8227     3.5401     2.0000 
   C  26    7.2423     1.7321     2.0001     2.9792     4.2912     1.0000 
   C  27    8.1479     2.0000     1.7321     2.6955     4.2911     1.7320 
   C  28    6.2861     3.0519     3.3235     2.6708     1.0000     3.8982 
   C  29    6.5976     4.0464     4.2550     3.5071     1.7320     4.8977 
   C  30    8.2261     4.2551     4.0464     3.0842     1.7320     5.2394 
   C  31    7.5897     4.5573     4.5573     3.6729     2.0000     5.4877 
   C  32    8.0453     5.5923     5.5951     4.6974     3.0415     6.5121 
   C  33    9.0869     6.2537     6.1110     5.1535     3.6766     7.2149 
   C  34    9.6466     6.0277     5.7241     4.7344     3.5321     7.0199 
   H  35    2.3582     4.7327     5.7326     6.1221     5.8431     4.3062 
   H  36    1.5668     5.2904     6.2862     6.5829     6.1042     4.9626 
   H  37    2.1473     5.2653     6.1573     6.1192     5.0948     5.3463 
   H  38    2.9179     4.6943     5.5377     5.4232     4.3196     4.8950 
   H  39    3.6673     3.2100     4.2092     4.6426     4.5742     2.7994 
   H  40    3.0895     3.9989     4.9964     5.4394     5.3124     3.5297 
   H  41    3.5353     3.9533     4.7714     4.6388     3.5691     4.2280 
   H  42    3.9503     3.1686     4.0141     3.9577     3.1015     3.4340 
   H  43    6.0683     1.6094     2.0957     1.8123     1.3247     2.4267 
   H  44    4.7274     2.3930     3.1957     3.1257     2.4134     2.7969 
   H  45    5.5129     2.0449     2.6661     2.4247     1.6335     2.7097 
   H  46    1.1202     7.2487     8.1898     8.2381     7.2651     7.1618 
   H  47    1.6117     6.8318     7.7368     7.7020     6.6164     6.8509 
   H  48    0.6201     6.8517     7.8425     8.0849     7.4417     6.5479 
   H  49    0.6201     7.2561     8.2293     8.3811     7.5726     7.0494 
   H  50    5.8587     1.4157     2.2900     3.0271     3.7625     0.6200 
   H  51    8.9154     2.2901     1.4159     1.9872     3.7626     2.6200 
   H  52    7.2332     2.2900     2.6200     3.5979     4.8667     1.4157 
   H  53    8.6545     2.6201     2.2902     3.2152     4.8668     2.2901 
   H  54    5.6932     2.8658     3.3194     2.8318     1.4157     3.6084 
   H  55    6.2380     4.4328     4.7387     4.0485     2.2900     5.2214 
   H  56    7.7495     5.8753     5.9693     5.1134     3.3912     6.7557 
   H  57    9.4124     6.8592     6.7297     5.7734     4.2806     7.8145 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.7320     0.0000 
   C  27    1.0000     1.0000     0.0000 
   C  28    4.3197     4.7760     4.9540     0.0000 
   C  29    5.2394     5.7735     5.9216     1.0000     0.0000 
   C  30    4.8977     5.9216     5.7735     2.0000     1.7320     0.0000 
   C  31    5.4877     6.2818     6.2818     1.7320     1.0000     1.0000 
   C  32    6.5170     7.3194     7.3216     2.6799     1.7603     1.7760 
   C  33    6.9661     7.9522     7.8404     3.5321     2.7087     2.0693 
   C  34    6.4918     7.6589     7.4222     3.6766     3.0693     1.8001 
   H  35    6.2826     5.0152     5.9679     5.3554     5.9902     7.3490 
   H  36    6.9054     5.7268     6.6577     5.5032     6.0250     7.5013 
   H  37    6.9972     6.2954     7.0584     4.2534     4.4731     6.1365 
   H  38    6.4202     5.8749     6.5684     3.4612     3.6835     5.3399 
   H  39    4.7605     3.5752     4.4939     4.2643     5.0542     6.1955 
   H  40    5.5140     4.2308     5.1838     4.9290     5.6555     6.8939 
   H  41    5.6703     5.2213     5.8651     2.7559     3.1098     4.6940 
   H  42    4.8927     4.4292     5.0686     2.4476     3.0418     4.4466 
   H  43    3.0810     3.3151     3.5765     1.4716     2.4714     3.0379 
   H  44    4.0982     3.7955     4.3465     1.9569     2.7587     3.9218 
   H  45    3.6326     3.6648     4.0444     1.3638     2.3047     3.2219 
   H  46    8.9638     8.0353     8.8936     6.4128     6.5556     8.2548 
   H  47    8.5618     7.7706     8.5771     5.7269     5.8031     7.5175 
   H  48    8.4850     7.3052     8.2417     6.7314     7.0991     8.6957 
   H  49    8.9350     7.8617     8.7680     6.7858     7.0394     8.6980 
   H  50    2.6199     1.4158     2.2900     3.9681     4.9535     5.4908 
   H  51    0.6201     2.2901     1.4158     4.6216     5.4909     4.9536 
   H  52    2.2900     0.6199     1.4158     5.2991     6.2990     6.5180 
   H  53    1.4158     1.4158     0.6200     5.5576     6.5180     6.2991 
   H  54    4.3165     4.5425     4.8415     0.6200     1.4158     2.6200 
   H  55    5.7337     6.1387     6.3631     1.4158     0.6200     2.2900 
   H  56    6.9185     7.6074     7.6801     2.8620     1.8710     2.3299 
   H  57    7.5861     8.5630     8.4596     4.0814     3.2061     2.6893 

              C  31      C  32      C  33      C  34      H  35      H  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    1.0416     0.0000 
   C  33    1.8001     1.0416     0.0000 
   C  34    2.0693     1.8001     1.0417     0.0000 
   H  35    6.9675     7.6842     8.6865     9.0081     0.0000 
   H  36    7.0209     7.6513     8.6764     9.0856     0.7971     0.0000 
   H  37    5.4581     5.8985     6.9400     7.5072     2.6463     2.1562 
   H  38    4.6728     5.1497     6.1901     6.7287     2.9532     2.6463 
   H  39    5.9704     6.8089     7.7533     7.9352     1.5278     2.1652 
   H  40    6.6031     7.3915     8.3642     8.6052     0.7846     1.5278 
   H  41    4.1097     4.7016     5.7290     6.1790     3.0556     2.9499 
   H  42    4.0179     4.7551     5.7443     6.0644     2.9499     3.0557 
   H  43    3.1047     4.1091     4.8779     4.8338     4.6278     4.9729 
   H  44    3.6587     4.5188     5.4456     5.6332     3.4440     3.6945 
   H  45    3.0939     4.0359     4.8938     4.9791     4.2096     4.4882 
   H  46    7.5156     7.8324     8.8646     9.5250     3.3601     2.5665 
   H  47    6.7478     7.0288     8.0572     8.7382     3.4424     2.6991 
   H  48    8.0962     8.5895     9.6306    10.1605     2.3054     1.5855 
   H  49    8.0222     8.4222     9.4619    10.0647     2.9529     2.1703 
   H  50    5.6338     6.6341     7.4008     7.2881     3.6986     4.3708 
   H  51    5.6338     6.6421     7.0041     6.4464     6.8982     7.5139 
   H  52    6.8468     7.8804     8.5374     8.2648     4.9382     5.6865 
   H  53    6.8469     7.8838     8.3684     7.9075     6.4295     7.1424 
   H  54    2.2901     3.1709     4.0792     4.2811     4.7385     4.8841 
   H  55    1.4157     1.8547     2.8837     3.4192     5.8414     5.7966 
   H  56    1.4558     0.6200     1.4558     2.3593     7.5645     7.4686 
   H  57    2.3594     1.4559     0.6200     1.4558     9.1358     9.0857 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.7971     0.0000 
   H  39    3.0557     2.9499     0.0000 
   H  40    2.9499     3.0556     0.7971     0.0000 
   H  41    1.5278     0.7846     2.6463     2.9532     0.0000 
   H  42    2.1652     1.5278     2.1562     2.6463     0.7971     0.0000 
   H  43    4.3143     3.6111     3.2853     4.0456     2.8266     2.1626 
   H  44    3.0000     2.3438     2.3122     2.9753     1.5763     0.8348 
   H  45    3.7117     2.9999     2.9753     3.6917     2.2153     1.5762 
   H  46    2.1703     2.9529     4.5002     4.0301     3.6975     4.2866 
   H  47    1.5855     2.3054     4.3403     4.0046     3.0824     3.7505 
   H  48    2.6991     3.4424     3.7505     3.0824     4.0046     4.3403 
   H  49    2.5665     3.3601     4.2866     3.6975     4.0301     4.5002 
   H  50    4.8877     4.4983     2.2057     2.9189     3.8827     3.1066 
   H  51    7.5435     6.9423     5.3743     6.1313     6.1808     5.4156 
   H  52    6.4644     6.1099     3.5884     4.1634     5.5026     4.7252 
   H  53    7.6352     7.1632     4.9886     5.6454     6.4686     5.6716 
   H  54    3.6947     2.9119     3.6805     4.3264     2.1780     1.8284 
   H  55    4.0934     3.3244     5.0469     5.5835     2.8471     2.9373 
   H  56    5.6133     4.8969     6.7994     7.3322     4.5299     4.6863 
   H  57    7.2729     6.5459     8.2599     8.8472     6.1366     6.2106 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    1.3446     0.0000 
   H  45    0.6135     0.7970     0.0000 
   H  46    6.4492     5.1135     5.8564     0.0000 
   H  47    5.8944     4.5853     5.2884     0.8298     0.0000 
   H  48    6.4047     5.0790     5.8739     1.6170     2.2130     0.0000 
   H  49    6.6378     5.2938     6.0719     0.8704     1.6170     0.8298 
   H  50    2.5291     2.5818     2.6744     6.6262     6.3549     5.9559 
   H  51    3.4978     4.6045     4.0786     9.5385     9.1162     9.0911 
   H  52    3.8287     4.1629     4.1248     8.0878     7.8846     7.2434 
   H  53    4.1927     4.9596     4.6643     9.4314     9.1394     8.7209 
   H  54    1.2650     1.3686     0.9180     5.8629     5.2029     6.1272 
   H  55    2.8261     2.8281     2.5368     6.1133     5.3379     6.7661 
   H  56    4.3301     4.5591     4.1710     7.4631     6.6473     8.3124 
   H  57    5.4589     5.9627     5.4451     9.1248     8.3065     9.9716 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    6.4788     0.0000 
   H  51    9.5291     3.2400     0.0000 
   H  52    7.8484     1.6199     2.8059     0.0000 
   H  53    9.2743     2.8059     1.6200     1.6200     0.0000 
   H  54    6.2043     3.5924     4.6901     5.0239     5.4576     0.0000 
   H  55    6.6462     5.2104     6.0200     6.6353     6.9696     1.6201 
   H  56    8.0929     6.8244     7.0838     8.1480     8.2580     3.2668 
   H  57    9.7587     7.9863     7.6212     9.1455     8.9884     4.6048 

              H  55      H  56      H  57
              ---------------------------------
   H  55    0.0000 
   H  56    1.7531     0.0000 
   H  57    3.2971     1.6658     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0619451074
   O   2   -0.3462371644
   O   3   -0.3462371644
   O   4   -0.2755257074
   O   5   -0.2695649639
   N   6   -0.3010688160
   N   7   -0.2440193186
   N   8   -0.2121993430
   N   9   -0.2158306177
   C  10    0.1729835060
   C  11    0.0172692772
   C  12    0.0172692772
   C  13    0.0195376524
   C  14    0.0195376524
   C  15    0.0665864853
   C  16    0.0473135915
   C  17    0.2176766580
   C  18    0.0743773607
   C  19    0.0743773607
   C  20   -0.0140236847
   C  21    0.0422507587
   C  22    0.2527746286
   C  23    0.1307013267
   C  24   -0.0560547952
   C  25   -0.0492925605
   C  26   -0.0614030726
   C  27   -0.0610254375
   C  28   -0.0205752926
   C  29   -0.0477895599
   C  30    0.1633139154
   C  31    0.0194093621
   C  32   -0.0481932056
   C  33   -0.0241005589
   C  34    0.1316413340
   H  35    0.0332240787
   H  36    0.0332240787
   H  37    0.0332240787
   H  38    0.0332240787
   H  39    0.0466110049
   H  40    0.0466110049
   H  41    0.0466110049
   H  42    0.0466110049
   H  43    0.0559455705
   H  44    0.0380091067
   H  45    0.0380091067
   H  46    0.0583723381
   H  47    0.0583723381
   H  48    0.0583723381
   H  49    0.0583723381
   H  50    0.0621081773
   H  51    0.0625126617
   H  52    0.0617676339
   H  53    0.0617780224
   H  54    0.0652119291
   H  55    0.0625633325
   H  56    0.0625486347
   H  57    0.0647823612


BOND ANGLES
  10    2   19   C3   O3   C3    108.001
  10    3   18   C3   O3   C3    108.001
  13    6   14   C3  Nam   C3    119.999
  13    6   17   C3  Nam   C2    120.001
  14    6   17   C3  Nam   C2    120.001
  15    7   22   C3  Nam   C2    108.092
  15    7   23   C3  Nam  Car    125.951
  22    7   23   C2  Nam  Car    125.957
  23    8   30  Car  Nar  Car    119.995
  30    9   34  Car  Nar  Car    119.562
   2   10    3   O3   C3   O3    107.997
   2   10   11   O3   C3   C3    173.999
   2   10   12   O3   C3   C3     66.002
   3   10   11   O3   C3   C3     66.002
   3   10   12   O3   C3   C3    173.999
  11   10   12   C3   C3   C3    119.999
  10   11   13   C3   C3   C3    120.001
  10   11   37   C3   C3   HC     80.004
  10   11   38   C3   C3   HC    160.002
  13   11   37   C3   C3   HC    159.996
  13   11   38   C3   C3   HC     79.997
  37   11   38   HC   C3   HC     79.999
  10   12   14   C3   C3   C3    120.001
  10   12   35   C3   C3   HC    160.002
  10   12   36   C3   C3   HC     80.004
  14   12   35   C3   C3   HC     79.997
  14   12   36   C3   C3   HC    159.996
  35   12   36   HC   C3   HC     79.999
   6   13   11  Nam   C3   C3    120.001
   6   13   41  Nam   C3   HC    160.002
   6   13   42  Nam   C3   HC     80.004
  11   13   41   C3   C3   HC     79.997
  11   13   42   C3   C3   HC    159.996
  41   13   42   HC   C3   HC     79.999
   6   14   12  Nam   C3   C3    120.001
   6   14   39  Nam   C3   HC     80.004
   6   14   40  Nam   C3   HC    160.002
  12   14   39   C3   C3   HC    159.996
  12   14   40   C3   C3   HC     79.997
  39   14   40   HC   C3   HC     79.999
   7   15   16  Nam   C3   C3    125.948
   7   15   20  Nam   C3  Car    108.101
   7   15   43  Nam   C3   HC     62.972
  16   15   20   C3   C3  Car    125.951
  16   15   43   C3   C3   HC     62.976
  20   15   43  Car   C3   HC    171.073
  15   16   17   C3   C3   C2    120.001
  15   16   44   C3   C3   HC    159.996
  15   16   45   C3   C3   HC     80.006
  17   16   44   C2   C3   HC     80.004
  17   16   45   C2   C3   HC    159.993
  44   16   45   HC   C3   HC     79.990
   4   17    6   O2   C2  Nam    120.001
   4   17   16   O2   C2   C3    119.999
   6   17   16  Nam   C2   C3    120.001
   3   18   19   O3   C3   C3    108.000
   3   18   46   O3   C3   HC    167.998
   3   18   47   O3   C3   HC     84.008
  19   18   46   C3   C3   HC     84.002
  19   18   47   C3   C3   HC    167.992
  46   18   47   HC   C3   HC     83.991
   2   19   18   O3   C3   C3    108.000
   2   19   48   O3   C3   HC     84.008
   2   19   49   O3   C3   HC    167.998
  18   19   48   C3   C3   HC    167.992
  18   19   49   C3   C3   HC     84.002
  48   19   49   HC   C3   HC     83.991
  15   20   21   C3  Car  Car    107.850
  15   20   24   C3  Car  Car    132.149
  21   20   24  Car  Car  Car    120.001
  20   21   22  Car  Car   C2    107.854
  20   21   25  Car  Car  Car    119.995
  22   21   25   C2  Car  Car    132.151
   5   22    7   O2   C2  Nam    125.946
   5   22   21   O2   C2  Car    125.951
   7   22   21  Nam   C2  Car    108.103
   7   23    8  Nam  Car  Nar    119.995
   7   23   28  Nam  Car  Car    120.001
   8   23   28  Nar  Car  Car    120.003
  20   24   26  Car  Car  Car    120.003
  20   24   50  Car  Car   HC    119.999
  26   24   50  Car  Car   HC    119.998
  21   25   27  Car  Car  Car    120.003
  21   25   51  Car  Car   HC    120.001
  27   25   51  Car  Car   HC    119.996
  24   26   27  Car  Car  Car    119.995
  24   26   52  Car  Car   HC    119.997
  27   26   52  Car  Car   HC    120.008
  25   27   26  Car  Car  Car    120.001
  25   27   53  Car  Car   HC    120.001
  26   27   53  Car  Car   HC    119.997
  23   28   29  Car  Car  Car    119.996
  23   28   54  Car  Car   HC    119.995
  29   28   54  Car  Car   HC    120.009
  28   29   31  Car  Car  Car    120.005
  28   29   55  Car  Car   HC    120.000
  31   29   55  Car  Car   HC    119.995
   8   30    9  Nar  Car  Nar    119.116
   8   30   31  Nar  Car  Car    120.001
   9   30   31  Nar  Car  Car    120.883
  29   31   30  Car  Car  Car    119.999
  29   31   32  Car  Car  Car    119.120
  30   31   32  Car  Car  Car    120.881
  31   32   33  Car  Car  Car    119.561
  31   32   56  Car  Car   HC    120.217
  33   32   56  Car  Car   HC    120.222
  32   33   34  Car  Car  Car    119.558
  32   33   57  Car  Car   HC    120.230
  34   33   57  Car  Car   HC    120.212
   1   34    9   Cl  Car  Nar    120.226
   1   34   33   Cl  Car  Car    120.218
   9   34   33  Nar  Car  Car    119.556


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


CHIRAL ATOMS
  57   33   34    9    179.974