Sign In Join Free

Products Information

Cefeprime dihydrochloride
Cefeprime dihydrochloride ID: API-28648
CAS:107648-80-6
Supplier:APIchem

Get a quote


SMILES:Cl.[Cl-].S1[C@H]2N(C(=C(C[N+]3(CCCC3)C)C1)C(=O)O)C(=O)[C@H]2NC(=O)/C(=N/OC)/c1nc(sc1)N	ChemMol.com
FORMULA: C19H26Cl2N6O5S2
MASS: 553.4829
EXACT MASS: 552.0783153
INTERATOMIC DISTANCES

             Cl   1     Cl   2      S   3      S   4      O   5      O   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
  Cl   2    2.5142     0.0000 
   S   3    8.9955     6.5812     0.0000 
   S   4   10.0862     7.9492     6.8521     0.0000 
   O   5   11.1959     8.6822     3.3989     5.0431     0.0000 
   O   6   12.4124     9.9254     3.6055     7.1822     2.1436     0.0000 
   O   7   12.5879    10.1866     3.6055     8.6751     3.6786     1.7320 
   O   8   10.2357     7.7595     3.9388     3.3805     1.7186     3.8540 
   O   9    7.4094     5.1619     5.2468     2.8220     5.0193     6.9830 
   N  10   11.1004     8.9109     3.0000     9.6411     5.2269     4.0000 
   N  11   10.4136     7.9308     1.7320     6.2930     1.8563     2.0000 
   N  12    8.7919     6.2821     2.5888     4.2636     2.4254     4.0892 
   N  13    7.7694     5.3776     4.3113     3.0608     4.0936     6.0069 
   N  14   10.3702     8.0323     5.6035     1.6180     3.4410     5.5731 
   N  15   11.7634     9.5358     7.3152     1.7820     4.7279     6.7306 
   C  16   11.2895     9.2285     3.8025    10.5628     6.2247     4.9606 
   C  17   10.1158     7.9119     2.1918     9.0034     4.9373     4.1232 
   C  18   11.3107     9.0101     2.6458     8.9224     4.3173     3.0000 
   C  19   10.4488     8.4806     3.6927    10.5448     6.5471     5.5613 
   C  20    9.6775     7.6141     2.7694     9.6092     5.8296     5.1212 
   C  21   12.0906     9.8781     3.7436    10.0884     5.3925     3.8115 
   C  22   10.6222     8.2553     1.7320     7.9546     3.5189     2.6457 
   C  23    9.4144     6.9347     1.0000     6.0507     2.4230     3.0000 
   C  24    9.4213     6.9092     1.9388     5.0580     1.8563     3.1689 
   C  25   10.9792     8.5398     2.0000     7.2756     2.5888     1.7320 
   C  26    9.6446     7.3036     1.0000     7.7643     3.8481     3.4641 
   C  27   10.4277     7.9163     2.4032     5.3478     1.0001     2.2361 
   C  28   11.9731     9.5256     3.0000     7.6763     2.6975     1.0000 
   C  29    9.2358     6.7602     3.5467     3.3318     2.3742     4.3735 
   C  30    8.7655     6.3582     4.3037     2.5876     3.3278     5.3674 
   C  31    9.3722     7.0472     5.2344     1.6181     3.7186     5.8492 
   C  32    9.1787     6.9887     6.0837     1.0000     4.7147     6.8482 
   C  33   10.7762     8.5368     6.5941     1.0000     4.3603     6.4649 
   C  34    6.4366     4.2587     5.5312     3.6928     5.8204     7.6836 
   H  35    9.5463     7.3143     1.6921     8.5436     4.7259     4.1912 
   H  36   11.8760     9.7827     4.1110    10.7476     6.2284     4.7797 
   H  37   11.5690     9.5846     4.3906    11.1743     6.8384     5.5227 
   H  38   10.3098     8.0304     1.8830     8.5621     4.3494     3.5103 
   H  39   11.6740     9.3252     2.8113     8.6911     3.9223     2.4267 
   H  40   11.8770     9.5988     3.2657     9.4441     4.7179     3.1671 
   H  41   10.8599     8.9631     4.3084    11.1596     7.0957     6.0002 
   H  42   10.0302     8.1483     3.8833    10.7084     6.9214     6.0689 
   H  43    9.3324     7.3658     3.1443     9.9125     6.3385     5.7218 
   H  44    9.1422     7.0338     2.3146     9.0998     5.5404     5.0593 
   H  45   12.0233     9.7472     3.4109     9.5516     4.7957     3.1929 
   H  46   12.7053    10.4809     4.2577    10.4045     5.5834     3.8235 
   H  47   12.1889    10.0456     4.1429    10.6342     5.9940     4.4305 
   H  48    8.5863     6.0979     1.1310     5.7525     2.9427     3.8277 
   H  49    8.8374     6.3290     1.6371     5.2158     2.4762     3.6580 
   H  50    9.9011     7.6238     1.5967     8.3837     4.3626     3.7221 
   H  51    9.1295     6.8332     1.0813     7.9231     4.3186     4.0761 
   H  52    8.1761     5.6651     2.5508     4.4272     3.0283     4.5822 
   H  53   13.0321    10.5442     4.2100     7.5447     2.5643     0.6200 
   H  54    8.6355     6.5024     6.1869     1.4537     5.1389     7.2496 
   H  55    6.3112     4.0036     4.9598     3.9979     5.5005     7.2765 
   H  56    5.8381     3.7236     5.7878     4.2612     6.3454     8.1493 
   H  57    6.6179     4.5841     6.1121     3.4725     6.1861     8.1177 
   H  58   12.0017     9.8377     7.9043     1.9171     5.3474     7.3412 
   H  59   12.1614     9.8825     7.2219     2.3266     4.4241     6.3460 
   H  60    1.0000     2.6119     9.1898     9.5706    11.1230    12.4847 

              O   7      O   8      O   9      N  10      N  11      N  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    5.2954     0.0000 
   O   9    8.0643     3.4641     0.0000 
   N  10    2.6458     6.4241     8.2432     0.0000 
   N  11    2.6457     2.9818     5.4230     3.4641     0.0000 
   N  12    5.0655     1.7320     3.0000     5.4540     2.4230     0.0000 
   N  13    7.0646     2.6458     0.9999     7.2950     4.4231     2.0001 
   N  14    7.0982     1.8366     2.9963     8.2348     4.8126     3.0883 
   N  15    8.3827     3.4093     4.3772     9.8096     6.3473     4.8528 
   C  16    3.4957     7.3888     9.0346     1.0000     4.4471     6.3374 
   C  17    3.1197     5.9172     7.4166     1.0001     3.0880     4.7541 
   C  18    1.7321     5.6272     7.7559     1.0000     2.6458     4.8467 
   C  19    4.2636     7.5217     8.7825     1.6180     4.7030     6.2815 
   C  20    4.0793     6.6689     7.7899     1.6181     3.9736     5.3482 
   C  21    2.1927     6.7743     8.9158     1.0000     3.8000     6.0207 
   C  22    2.0000     4.6989     6.7586     1.7321     1.7320     3.8481 
   C  23    3.4641     2.9850     4.7678     3.6055     1.0000     1.8563 
   C  24    4.0663     2.0000     4.0000     4.5838     1.4231     1.0000 
   C  25    1.7320     3.9339     6.3939     2.6458     1.0000     3.3989 
   C  26    3.0000     4.7009     6.2452     2.0000     2.0000     3.5189 
   C  27    3.3901     1.9952     4.7678     4.4724     1.0083     1.8562 
   C  28    1.0000     4.2961     7.1105     3.0000     1.7320     4.1204 
   C  29    5.6047     1.0000     2.6457     6.3146     3.0503     0.9999 
   C  30    6.5983     1.7321     1.7320     7.1840     4.0188     1.7321 
   C  31    7.2312     2.0000     2.0000     8.0460     4.7522     2.6457 
   C  32    8.2258     2.9964     1.8366     8.9596     5.7223     3.5128 
   C  33    8.0361     2.8220     3.3805     9.2329     5.8033     4.0553 
   C  34    8.6258     4.3589     1.0000     8.5180     5.9852     3.6056 
   H  35    3.4257     5.5537     6.8567     1.6117     2.8738     4.2806 
   H  36    3.1989     7.5023     9.3573     1.1201     4.5255     6.5728 
   H  37    3.9956     8.0084     9.6056     1.6116     5.0665     6.9413 
   H  38    2.6061     5.4037     7.1233     1.1202     2.5131     4.3486 
   H  39    1.1267     5.3455     7.7158     1.5968     2.4059     4.7475 
   H  40    1.6279     6.1160     8.3536     1.0812     3.1512     5.4234 
   H  41    4.5991     8.1154     9.3999     2.0014     5.2638     6.8969 
   H  42    4.8392     7.7890     8.8101     2.1989     5.0659     6.4528 
   H  43    4.6989     7.0807     7.9562     2.1989     4.4894     5.6738 
   H  44    4.2129     6.2513     7.2079     2.0014     3.7016     4.8526 
   H  45    1.6049     6.2155     8.4863     1.1766     3.2593     5.5493 
   H  46    2.1102     7.0542     9.3623     1.6200     4.1180     6.4254 
   H  47    2.7944     7.3428     9.3667     1.1765     4.3619     6.5171 
   H  48    4.2904     3.0308     4.1375     4.1083     1.8345     1.4997 
   H  49    4.3641     2.4281     3.8067     4.5173     1.7539     0.9545 
   H  50    2.9561     5.2991     6.8404     1.4332     2.5068     4.1387 
   H  51    3.5889     5.0059     6.1999     2.1943     2.5068     3.6604 
   H  52    5.4198     2.2901     2.7430     5.5233     2.7842     0.6201 
   H  53    1.8396     4.2809     7.5091     4.3433     2.6200     4.6594 
   H  54    8.5560     3.4280     1.4355     9.1227     5.9939     3.6765 
   H  55    8.1389     4.1517     1.1766     7.9352     5.5118     3.1879 
   H  56    9.0121     4.9340     1.6200     8.7416     6.3876     4.0601 
   H  57    9.1289     4.6403     1.1766     9.1058     6.4834     4.0751 
   H  58    8.9991     4.0156     4.6812    10.4244     6.9633     5.4143 
   H  59    8.0296     3.2831     4.7527     9.5908     6.1299     4.8559 
   H  60   12.7953    10.0344     7.0027    11.4869    10.4997     8.6988 

              N  13      N  14      N  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   N  13    0.0000 
   N  14    2.6767     0.0000 
   N  15    4.3155     1.7820     0.0000 
   C  16    8.1120     9.1871    10.7845     0.0000 
   C  17    6.4966     7.6777     9.3265     1.6180     0.0000 
   C  18    6.7774     7.4582     8.9720     1.9753     1.4143     0.0000 
   C  19    7.9104     9.2623    10.9302     1.0001     1.6180     2.5876 
   C  20    6.9275     8.3701    10.0671     1.6181     0.9999     2.3495 
   C  21    7.9422     8.6092    10.0896     1.4141     1.9754     1.1755 
   C  22    5.7784     6.5181     8.0782     2.7182     1.5061     1.0001 
   C  23    3.7821     4.7129     6.3860     4.5123     2.9671     3.0000 
   C  24    3.0000     3.7046     5.3865     5.5084     3.9748     3.9075 
   C  25    5.3951     5.7704     7.2475     3.6456     2.5036     1.7321 
   C  26    5.3038     6.4448     8.1087     2.8236     1.2394     1.7321 
   C  27    3.7820     3.8317     5.3401     5.4546     4.0666     3.6403 
   C  28    6.1128     6.1031     7.4184     3.9631     3.1623     2.0000 
   C  29    1.7321     2.0886     3.8542     7.2311     5.6752     5.6292 
   C  30    1.0000     1.7820     3.5201     8.0691     6.4816     6.5506 
   C  31    1.7321     1.0000     2.5876     8.9574     7.3904     7.3558 
   C  32    2.0886     1.6180     2.5876     9.8503     8.2635     8.3025 
   C  33    3.3317     1.0000     1.0000    10.1867     8.6769     8.4489 
   C  34    1.7320     3.9959     5.3284     9.2368     7.6290     8.1349 
   H  35    5.9541     7.2705     8.9560     2.1990     0.6200     1.8275 
   H  36    8.4127     9.3230    10.8694     0.6200     2.0014     1.9111 
   H  37    8.6933     9.8050    11.4045     0.6200     2.1989     2.5638 
   H  38    6.1751     7.1909     8.8082     2.0014     0.6201     1.0107 
   H  39    6.7233     7.1820     8.6295     2.5355     1.9935     0.6200 
   H  40    7.3707     7.9521     9.4192     1.8678     1.8413     0.6199 
   H  41    8.5301     9.8665    11.5246     1.1202     2.1989     3.0008 
   H  42    7.9766     9.4864    11.1868     1.6116     2.0013     3.1359 
   H  43    7.1366     8.7349    10.4581     2.0014     1.6115     2.9684 
   H  44    6.3628     7.9077     9.6287     2.1989     1.1201     2.5305 
   H  45    7.5018     8.0521     9.5055     1.9038     1.9757     0.7661 
   H  46    8.3785     8.8901    10.3083     1.9038     2.5896     1.6196 
   H  47    8.4052     9.1743    10.6777     1.0697     2.1609     1.7162 
   H  48    3.1879     4.5736     6.3215     4.9319     3.3227     3.6499 
   H  49    2.8222     3.9891     5.7278     5.3881     3.8003     3.9560 
   H  50    5.9080     7.0559     8.7083     2.2084     0.6221     1.4156 
   H  51    5.3003     6.6846     8.3922     2.8514     1.2465     2.1829 
   H  52    1.7733     3.4315     5.2133     6.3528     4.7420     5.0129 
   H  53    6.5444     5.9273     6.9627     5.2659     4.5759     3.3533 
   H  54    1.9696     2.2160     3.1609     9.9826     8.3783     8.5181 
   H  55    1.5200     4.0597     5.5338     8.6387     7.0350     7.5804 
   H  56    2.2900     4.6156     5.9262     9.4135     7.8221     8.4211 
   H  57    2.1114     4.0276     5.1893     9.8378     8.2269     8.6983 
   H  58    4.7309     2.3266     0.6200    11.3975     9.9318     9.5904 
   H  59    4.5737     1.9172     0.6200    10.5769     9.1632     8.7210 
   H  60    7.4776     9.9958    11.2914    11.7532    10.4909    11.6159 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    0.9999     0.0000 
   C  21    2.3495     2.5876     0.0000 
   C  22    3.0608     2.4908     2.1726     0.0000 
   C  23    4.5512     3.6839     4.1709     2.0000     0.0000 
   C  24    5.5585     4.6808     5.0828     2.9185     1.0083     0.0000 
   C  25    4.0554     3.4794     2.8464     1.0000     1.7320     2.4033 
   C  26    2.8220     1.9964     2.7706     1.0000     1.7320     2.7403 
   C  27    5.6845     4.9139     4.7806     2.7403     1.4230     1.0083 
   C  28    4.5663     4.1623     2.8541     1.7320     2.6457     3.1279 
   C  29    7.2315     6.3155     6.8027     4.6464     2.7189     1.7320 
   C  30    7.9909     7.0412     7.7261     5.5570     3.5807     2.6458 
   C  31    8.9271     7.9913     8.5276     6.3765     4.4461     3.4641 
   C  32    9.7669     8.8107     9.4770     7.3150     5.3542     4.3965 
   C  33   10.2595     9.3625     9.5956     7.5141     5.7114     4.7031 
   C  34    8.8799     7.8799     9.2671     7.1546     5.2168     4.5826 
   H  35    2.0014     1.1202     2.5638     1.5583     2.5701     3.5721 
   H  36    1.6117     2.1990     1.0107     2.8049     4.7220     5.6934 
   H  37    1.1203     2.0014     1.8274     3.3367     5.1238     6.1225 
   H  38    2.1989     1.6116     1.9111     0.8861     2.5124     3.5070 
   H  39    3.2016     2.9552     1.4725     1.0812     2.9560     3.7692 
   H  40    2.6728     2.6614     0.6754     1.5968     3.5888     4.4672 
   H  41    0.6200     1.6116     2.5305     3.5857     5.1537     6.1619 
   H  42    0.6200     1.1201     2.9683     3.4999     4.8041     5.8004 
   H  43    1.1201     0.6200     3.1359     3.0814     4.1064     5.0815 
   H  44    1.6116     0.6200     3.0008     2.4195     3.2795     4.2519 
   H  45    2.7437     2.7749     0.6200     1.7331     3.7198     4.5884 
   H  46    2.8852     3.1982     0.6200     2.6060     4.5964     5.4617 
   H  47    2.0692     2.5417     0.6199     2.6843     4.6609     5.6022 
   H  48    4.8050     3.8573     4.7929     2.6686     0.8500     1.1367 
   H  49    5.3291     4.4026     5.1234     2.9565     0.9612     0.6199 
   H  50    2.2258     1.4763     2.2948     1.0813     2.3451     3.3528 
   H  51    2.6302     1.6893     3.0891     1.5967     2.0295     3.0085 
   H  52    6.1990     5.2328     6.1736     4.0161     2.0320     1.4158 
   H  53    5.9400     5.5755     4.0224     3.1407     3.6200     3.7618 
   H  54    9.8376     8.8642     9.6932     7.5216     5.5327     4.6191 
   H  55    8.2677     7.2679     8.7020     6.6086     4.7006     4.1339 
   H  56    8.9957     7.9982     9.5311     7.4571     5.5675     5.0104 
   H  57    9.4931     8.4932     9.8388     7.7120     5.7535     5.0675 
   H  58   11.5325    10.6620    10.7093     8.6935     6.9846     5.9818 
   H  59   10.7768     9.9445     9.8149     7.8600     6.2632     5.2831 
   H  60   10.9578    10.1351    12.4630    10.8672     9.5096     9.4099 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.7320     0.0000 
   C  27    1.9388     2.9185     0.0000 
   C  28    1.0000     2.6457     2.3981     0.0000 
   C  29    4.0500     4.4359     2.2198     4.6167     0.0000 
   C  30    5.0180     5.2489     3.2182     5.6133     1.0001     0.0000 
   C  31    5.7471     6.1518     3.8520     6.2325     1.7320     1.0000 
   C  32    6.7205     7.0308     4.8415     7.2279     2.6767     1.7820 
   C  33    6.7527     7.4434     4.8152     7.0468     3.0608     2.5876 
   C  34    6.9144     6.5254     5.4478     7.7082     3.4641     2.6457 
   H  35    2.4840     0.8801     3.7983     3.2900     5.2312     5.9941 
   H  36    3.6421     3.1121     5.5301     3.8010     7.4253     8.3020 
   H  37    4.2555     3.4231     6.0742     4.5305     7.8425     8.6719 
   H  38    1.8847     0.8843     3.5074     2.5603     5.2307     6.0804 
   H  39    1.4155     2.0295     3.3515     1.4332     5.4518     6.4074 
   H  40    2.1829     2.3451     4.1209     2.1944     6.1755     7.1130 
   H  41    4.5669     3.4220     6.2550     5.0004     7.8429     8.6087 
   H  42    4.4998     3.1089     6.0208     5.0826     7.4263     8.1329 
   H  43    4.0584     2.4906     5.3982     4.7711     6.6595     7.3293 
   H  44    3.3543     1.7049     4.5880     4.1471     5.8350     6.5205 
   H  45    2.2817     2.4935     4.2205     2.2343     6.2916     7.2337 
   H  46    3.1289     3.3107     5.0623     2.9361     7.1590     8.1061 
   H  47    3.4302     3.1470     5.3538     3.4739     7.3306     8.2357 
   H  48    2.5622     2.1163     1.9892     3.4940     2.4891     3.1863 
   H  49    2.6429     2.5668     1.5983     3.4839     1.9149     2.6821 
   H  50    2.0296     0.6200     3.4688     2.8114     5.0545     5.8682 
   H  51    2.3451     0.6200     3.3518     3.2657     4.6262     5.3619 
   H  52    3.7083     3.5364     2.3784     4.5138     1.4157     1.8397 
   H  53    2.2901     4.0130     2.8035     1.4158     4.8783     5.8615 
   H  54    6.9934     7.1595     5.1667     7.5646     2.9537     1.9762 
   H  55    6.4163     5.9488     5.0440     7.2424     3.1995     2.5120 
   H  56    7.2875     6.7679     5.9152     8.1186     4.0130     3.2379 
   H  57    7.4310     7.1094     5.8894     8.1946     3.8121     2.9083 
   H  58    7.8666     8.7106     5.9567     8.0366     4.4144     4.0024 
   H  59    6.9894     7.9644     5.1230     7.0851     3.8748     3.6991 
   H  60   11.1389     9.9138    10.4174    12.1197     9.0410     8.4772 

              C  31      C  32      C  33      C  34      H  35      H  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    1.0000     0.0000 
   C  33    1.6180     1.6179     0.0000 
   C  34    3.0000     2.7495     4.3396     0.0000 
   H  35    6.9261     7.7726     8.2659     7.0381     0.0000 
   H  36    9.1573    10.0761    10.3190     9.6130     2.6163     0.0000 
   H  37    9.5669    10.4537    10.8048     9.7795     2.7508     0.8297 
   H  38    6.9585     7.8594     8.1908     7.4095     0.8297     2.2380 
   H  39    7.1580     8.1266     8.1607     8.1659     2.3281     2.3760 
   H  40    7.8942     8.8521     8.9355     8.7473     2.3448     1.6130 
   H  41    9.5422    10.3854    10.8646     9.4874     2.6163     1.6170 
   H  42    9.0915     9.8949    10.4774     8.8374     2.2380     2.2129 
   H  43    8.2991     9.0801     9.7189     7.9695     1.6169     2.6163 
   H  44    7.4844     8.2793     8.8932     7.2748     0.8704     2.7508 
   H  45    8.0072     8.9683     9.0330     8.8864     2.4880     1.6017 
   H  46    8.8698     9.8353     9.8648     9.7541     3.1691     1.3716 
   H  47    9.0605     9.9982    10.1648     9.6724     2.7794     0.4963 
   H  48    4.1351     4.9622     5.5498     4.4865     2.8114     5.2252 
   H  49    3.5985     4.4641     4.9722     4.2734     3.3279     5.6373 
   H  50    6.7716     7.6502     8.0551     7.0894     0.4810     2.5254 
   H  51    6.3050     7.1368     7.6754     6.3861     0.6569     3.2456 
   H  52    2.8292     3.5833     4.3521     3.2069     4.2180     6.6418 
   H  53    6.2804     7.2740     6.7776     8.2376     4.6985     5.0202 
   H  54    1.4537     0.6200     2.2159     2.2437     7.8601    10.2426 
   H  55    3.0634     3.0128     4.5342     0.6200     6.4398     9.0244 
   H  56    3.6200     3.3406     4.9424     0.6200     7.2182     9.8194 
   H  57    3.0634     2.6099     4.2278     0.6201     7.6400    10.2054 
   H  58    3.0317     2.8490     1.4158     5.5925     9.5535    11.4866 
   H  59    2.8491     3.0317     1.4158     5.7291     8.8265    10.6285 
   H  60    8.9964     8.7059    10.3201     6.0075     9.9011    12.3230 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    2.6162     0.0000 
   H  39    3.0974     1.4997     0.0000 
   H  40    2.3803     1.5701     0.7971     0.0000 
   H  41    0.8705     2.7508     3.5945     2.9744     0.0000 
   H  42    1.6170     2.6162     3.7552     3.2695     0.8297     0.0000 
   H  43    2.2380     2.2129     3.5751     3.2614     1.6169     0.8703 
   H  44    2.6163     1.6169     3.0923     2.9516     2.2129     1.6169 
   H  45    2.3908     1.7179     0.8760     0.1490     3.0189     3.3471 
   H  46    2.1918     2.4786     1.7135     1.0093     2.9824     3.5044 
   H  47    1.3160     2.2632     2.0827     1.2879     2.1124     2.6810 
   H  48    5.5215     2.9881     3.6967     4.2609     5.4233     4.9567 
   H  49    5.9899     3.4058     3.9143     4.5486     5.9438     5.5118 
   H  50    2.8044     0.4088     1.8728     1.9785     2.8164     2.5591 
   H  51    3.4077     1.1989     2.5702     2.7656     3.2492     2.8020 
   H  52    6.9409     4.4038     4.9875     5.6117     6.8188     6.3120 
   H  53    5.7985     3.9760     2.7467     3.4185     6.3402     6.4744 
   H  54   10.5765     8.0103     8.3835     9.0855    10.4577     9.9274 
   H  55    9.1763     6.8318     7.6349     8.1957     8.8739     8.2198 
   H  56    9.9364     7.6475     8.4922     9.0384     9.5937     8.9108 
   H  57   10.3848     7.9937     8.7087     9.3075    10.1017     9.4554 
   H  58   12.0175     9.4181     9.2495    10.0390    12.1291    11.7811 
   H  59   11.1961     8.6235     8.3460     9.1409    11.3609    11.0641 
   H  60   12.0734    10.6310    11.9366    12.2007    11.4037    10.5775 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.8297     0.0000 
   H  45    3.3694     3.0813     0.0000 
   H  46    3.7334     3.6206     0.8769     0.0000 
   H  47    3.0140     3.0469     1.2400     0.8768     0.0000 
   H  48    4.1741     3.3534     4.3999     5.2683     5.2300     0.0000 
   H  49    4.7468     3.9211     4.6803     5.5567     5.6002     0.6031 
   H  50    2.0331     1.3385     2.1261     2.8744     2.6039     2.7242 
   H  51    2.0770     1.2502     2.9140     3.6714     3.3708     2.1756 
   H  52    5.4980     4.6961     5.7453     6.6208     6.6322     1.4211 
   H  53    6.1858     5.5595     3.4185     3.9394     4.6304     4.4469 
   H  54    9.0943     8.3111     9.2074    10.0807    10.1936     5.0561 
   H  55    7.3515     6.6611     8.3366     9.1999     9.0949     3.9416 
   H  56    8.0405     7.3843     9.1805    10.0395     9.9080     4.7957 
   H  57    8.5879     7.8896     9.4450    10.3159    10.2550     5.0488 
   H  58   11.0444    10.2156    10.1255    10.9282    11.2968     6.8946 
   H  59   10.3636     9.5343     9.2198    10.0016    10.4128     6.2814 
   H  60    9.8377     9.5731    12.3488    13.0701    12.6067     8.6654 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    3.1861     0.0000 
   H  51    2.7134     0.7970     0.0000 
   H  52    1.0740     4.1453     3.5715     0.0000 
   H  53    4.2661     4.2219     4.6305     5.1699     0.0000 
   H  54    4.6054     7.7746     7.2129     3.6421     7.7030     0.0000 
   H  55    3.7749     6.5039     5.7900     2.7289     7.8466     2.5906 
   H  56    4.6480     7.3084     6.5757     3.6055     8.7163     2.8075 
   H  57    4.8003     7.6803     6.9864     3.7270     8.6555     2.0313 
   H  58    6.3052     9.3127     8.9832     5.7466     7.5627     3.3663 
   H  59    5.6799     8.5510     8.2881     5.2754     6.5369     3.6317 
   H  60    8.8522    10.2234     9.4360     8.0960    13.1010     8.1354 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    0.8768     0.0000 
   H  57    1.2400     0.8768     0.0000 
   H  58    5.8542     6.1712     5.3896     0.0000 
   H  59    5.8823     6.3382     5.6402     1.0739     0.0000 
   H  60    5.9741     5.3914     6.1041    11.4862    11.7242     0.0000 




ATOMIC CHARGES
  Cl   1   -0.1453996612
  Cl   2    0.0000000000
   S   3   -0.1309464382
   S   4   -0.0604090010
   O   5   -0.2730767846
   O   6   -0.4762494349
   O   7   -0.2436947227
   O   8   -0.2683188636
   O   9   -0.3964332974
   N  10    0.2442507135
   N  11   -0.2488203021
   N  12   -0.2963016452
   N  13   -0.0779194703
   N  14   -0.2233360459
   N  15   -0.3375060592
   C  16   -0.0298442895
   C  17   -0.0298442895
   C  18   -0.0053599777
   C  19   -0.0076464968
   C  20   -0.0076464968
   C  21   -0.0409631524
   C  22    0.0129892894
   C  23    0.1042475796
   C  24    0.1285932751
   C  25    0.1270233239
   C  26    0.0238279041
   C  27    0.2439624662
   C  28    0.3515363687
   C  29    0.2684064537
   C  30    0.1897462507
   C  31    0.1066706596
   C  32    0.0066618930
   C  33    0.1561612921
   C  34    0.1072179372
   H  35    0.0815028653
   H  36    0.0815028653
   H  37    0.0815028653
   H  38    0.0815028653
   H  39    0.0865460981
   H  40    0.0865460981
   H  41    0.0318595009
   H  42    0.0318595009
   H  43    0.0318595009
   H  44    0.0318595009
   H  45    0.0778268671
   H  46    0.0778268671
   H  47    0.0778268671
   H  48    0.0643532873
   H  49    0.0622478800
   H  50    0.0424873011
   H  51    0.0424873011
   H  52    0.1499102681
   H  53    0.2954495254
   H  54    0.0716335558
   H  55    0.0686781340
   H  56    0.0686781340
   H  57    0.0686781340
   H  58    0.1441977886
   H  59    0.1441977886
   H  60    0.1453996612


BOND ANGLES
  23    3   26   C3   S3   C3    119.999
  32    4   33  Car   S2  Car    107.994
  28    6   53   C2   O3   HO    120.001
  13    9   34   N2   O2   C3    120.000
  16   10   17   C3  N3+   C3    107.998
  16   10   18   C3  N3+   C3    161.999
  16   10   21   C3  N3+   C3     90.000
  17   10   18   C3  N3+   C3     90.003
  17   10   21   C3  N3+   C3    162.002
  18   10   21   C3  N3+   C3     71.999
  23   11   25   C3  Nam   C2    120.001
  23   11   27   C3  Nam   C2     90.233
  25   11   27   C2  Nam   C2    149.766
  24   12   29   C3  Nam   C2    120.005
  24   12   52   C3  Nam   HC    119.997
  29   12   52   C2  Nam   HC    119.998
   9   13   30   O2   N2   C2    120.000
  31   14   33  Car  Nar  Car    108.001
  33   15   58  Car  Npl   HC    119.993
  33   15   59  Car  Npl   HC    120.003
  58   15   59   HC  Npl   HC    120.004
  10   16   19  N3+   C3   C3    107.998
  10   16   36  N3+   C3   HC     83.999
  10   16   37  N3+   C3   HC    168.000
  19   16   36   C3   C3   HC    168.003
  19   16   37   C3   C3   HC     84.002
  36   16   37   HC   C3   HC     84.001
  10   17   20  N3+   C3   C3    108.002
  10   17   35  N3+   C3   HC    167.992
  10   17   38  N3+   C3   HC     83.993
  20   17   35   C3   C3   HC     84.006
  20   17   38   C3   C3   HC    168.005
  35   17   38   HC   C3   HC     83.999
  10   18   22  N3+   C3   C2    120.001
  10   18   39  N3+   C3   HC    160.009
  10   18   40  N3+   C3   HC     80.000
  22   18   39   C2   C3   HC     79.990
  22   18   40   C2   C3   HC    159.999
  39   18   40   HC   C3   HC     80.009
  16   19   20   C3   C3   C3    108.001
  16   19   41   C3   C3   HC     83.999
  16   19   42   C3   C3   HC    167.996
  20   19   41   C3   C3   HC    167.999
  20   19   42   C3   C3   HC     84.003
  41   19   42   HC   C3   HC     83.996
  17   20   19   C3   C3   C3    108.001
  17   20   43   C3   C3   HC    168.001
  17   20   44   C3   C3   HC     83.997
  19   20   43   C3   C3   HC     83.997
  19   20   44   C3   C3   HC    168.002
  43   20   44   HC   C3   HC     84.004
  10   21   45  N3+   C3   HC     89.999
  10   21   46  N3+   C3   HC    179.974
  10   21   47  N3+   C3   HC     89.999
  45   21   46   HC   C3   HC     90.000
  45   21   47   HC   C3   HC    179.974
  46   21   47   HC   C3   HC     90.002
  18   22   25   C3   C2   C2    120.001
  18   22   26   C3   C2   C3    119.998
  25   22   26   C2   C2   C3    120.001
   3   23   11   S3   C3  Nam    120.001
   3   23   24   S3   C3   C3    149.761
   3   23   48   S3   C3   HC     74.881
  11   23   24  Nam   C3   C3     90.239
  11   23   48  Nam   C3   HC    165.119
  24   23   48   C3   C3   HC     74.880
  12   24   23  Nam   C3   C3    135.125
  12   24   27  Nam   C3   C2    135.113
  12   24   49  Nam   C3   HC     67.563
  23   24   27   C3   C3   C2     89.761
  23   24   49   C3   C3   HC     67.562
  27   24   49   C2   C3   HC    157.323
  11   25   22  Nam   C2   C2    119.999
  11   25   28  Nam   C2   C2    120.001
  22   25   28   C2   C2   C2    120.001
   3   26   22   S3   C3   C2    120.001
   3   26   50   S3   C3   HC    159.993
   3   26   51   S3   C3   HC     80.004
  22   26   50   C2   C3   HC     80.006
  22   26   51   C2   C3   HC    159.996
  50   26   51   HC   C3   HC     79.990
   5   27   11   O2   C2  Nam    135.115
   5   27   24   O2   C2   C3    135.117
  11   27   24  Nam   C2   C3     89.767
   6   28    7   O3   C2   O2    119.999
   6   28   25   O3   C2   C2    120.001
   7   28   25   O2   C2   C2    120.001
   8   29   12   O2   C2  Nam    119.999
   8   29   30   O2   C2   C2    120.000
  12   29   30  Nam   C2   C2    120.001
  13   30   29   N2   C2   C2    120.000
  13   30   31   N2   C2  Car    120.004
  29   30   31   C2   C2  Car    119.996
  14   31   30  Nar  Car   C2    126.006
  14   31   32  Nar  Car  Car    107.996
  30   31   32   C2  Car  Car    125.998
   4   32   31   S2  Car  Car    108.004
   4   32   54   S2  Car   HC    125.997
  31   32   54  Car  Car   HC    126.000
   4   33   14   S2  Car  Nar    108.005
   4   33   15   S2  Car  Npl    125.998
  14   33   15  Nar  Car  Npl    125.997
   9   34   55   O2   C3   HC     89.998
   9   34   56   O2   C3   HC    179.974
   9   34   57   O2   C3   HC     89.999
  55   34   56   HC   C3   HC     90.000
  55   34   57   HC   C3   HC    179.974
  56   34   57   HC   C3   HC     90.002


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


CHIRAL ATOMS
  30   31   32   54      0.026
  30   31   32   54      0.026