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[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone; methanesulfonic acid
[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone; methanesulfonic acid ID: AN-9627
CAS:77883-43-3
Supplier:AN PharmaTech Co Ltd

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SMILES:S(=O)(=O)(O)C.O1C(C(=O)N2CCN(CC2)c2nc3c(c(n2)N)cc(OC)c(OC)c3)COc2c1cccc2	62978
FORMULA: C24H29N5O8S
MASS: 547.5808
EXACT MASS: 547.1736839
INTERATOMIC DISTANCES

              S   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    8.6274     0.0000 
   O   3    6.9026     2.0000     0.0000 
   O   4    8.9622     2.0000     3.4641     0.0000 
   O   5    8.4330     9.7052     9.6066     8.2410     0.0000 
   O   6    7.0590    10.2192     9.7126     9.0693     2.0483     0.0000 
   O   7    1.0000     8.6306     7.0499     8.7393     7.4856     6.0659 
   O   8    1.0001     7.6290     5.9059     8.0056     8.1875     7.0211 
   O   9    1.0000     9.6260     7.9000     9.9272     8.7861     7.2361 
   N  10    7.3129     2.6457     2.9999     1.7320     7.0621     7.6201 
   N  11    6.2114     4.5826     4.3589     3.6056     5.2623     5.6381 
   N  12    6.5634     6.2450     6.0828     5.0001     3.5302     4.0693 
   N  13    4.8724     6.0000     5.2915     5.2915     4.6529     4.4273 
   N  14    3.8600     7.5499     6.5575     7.0000     4.6483     3.6625 
   C  15    6.3314     2.9999     2.6457     2.6457     6.9943     7.2813 
   C  16    7.7086     3.4641     4.0000     2.0000     6.3034     7.0693 
   C  17    5.7129     4.0000     3.4641     3.4641     6.1506     6.3149 
   C  18    7.2093     4.3589     4.5826     3.0000     5.3519     6.0693 
   C  19    7.9955     1.7320     2.6457     1.0000     7.9977     8.6142 
   C  20    7.8092     1.0000     1.7320     1.7320     8.7807     9.2355 
   C  21    5.8424     5.5677     5.1961     4.5826     4.4273     4.6529 
   C  22    6.8986     1.7320     1.0000     2.6457     8.7263     8.9580 
   C  23    8.6306     1.0000     1.7320     2.9999    10.5037    10.8868 
   C  24    6.4521     7.2111     6.9282     6.0000     2.7152     3.0693 
   C  25    7.8163     1.7320     1.0000     3.6055    10.4583    10.6524 
   C  26    5.5890     7.5498     7.0000     6.5575     3.0693     2.7152 
   C  27    4.7215     7.0000     6.2450     6.2450     4.0692     3.5302 
   C  28    9.5804     1.7603     2.6902     3.6230    11.4524    11.8970 
   C  29    7.3635     7.9582     7.8403     6.5702     1.7702     2.7152 
   C  30    5.7198     8.5837     7.9712     7.5929     2.7152     1.7702 
   C  31    8.0044     2.6903     1.7603     4.6264    11.3660    11.4496 
   C  32    7.4843     8.9498     8.7282     7.6041     1.0000     1.7702 
   C  33    6.7222     9.2362     8.7877     8.0694     1.7702     1.0000 
   C  34    9.7560     2.7088     3.0694     4.6402    12.2989    12.6309 
   C  35    9.0127     3.0694     2.7088     5.0693    12.2585    12.4210 
   C  36    9.1931     9.6002     9.7088     7.9938     1.0000     3.0483 
   C  37    8.0534    10.8895    10.5105     9.6126     1.7778     1.0000 
   C  38    1.0001     8.7393     6.8985     9.2879     9.3915     8.0538 
   H  39    6.5872     2.4267     2.0783     2.4060     7.6053     7.8979 
   H  40    5.8139     3.1671     2.3874     3.1512     7.2318     7.3491 
   H  41    8.1714     3.8917     4.5875     2.1944     6.0527     6.9873 
   H  42    8.2136     3.1021     3.9399     1.4332     6.8121     7.6545 
   H  43    5.2874     3.9399     3.1021     3.7221     6.6028     6.6106 
   H  44    5.2215     4.5875     3.8917     4.0762     5.8162     5.8250 
   H  45    7.1649     4.9779     5.1331     3.5889     4.7319     5.4903 
   H  46    7.8056     4.5430     4.9969     2.9562     5.2851     6.2058 
   H  47    8.3840     0.8743     2.2901     1.2346     8.8710     9.4567 
   H  48    6.2824     2.3451     1.0812     3.1512     8.5359     8.6355 
   H  49    6.7532     2.0296     1.5967     2.4060     8.1161     8.3910 
   H  50   10.0834     1.8710     3.1811     3.5019    11.5434    12.0902 
   H  51    7.8915     7.8605     7.8997     6.3567     1.8859     3.2148 
   H  52    5.2805     8.8507     8.1065     7.9732     3.2148     1.8859 
   H  53    7.5732     3.1812     1.8711     5.0498    11.4062    11.3784 
   H  54   10.3490     3.2062     3.6893     5.0700    12.8609    13.2272 
   H  55    9.2083     3.6893     3.2062     5.6893    12.7991    12.9054 
   H  56    3.3133     7.3256     6.1987     6.9386     5.2590     4.2655 
   H  57    3.9529     8.1660     7.1725     7.5792     4.4806     3.2577 
   H  58    9.5910    10.2194    10.3219     8.6035     1.1766     3.1123 
   H  59    9.6862     9.5871     9.8229     7.9005     1.6200     3.6683 
   H  60    8.8208     8.9811     9.0966     7.3859     1.1766     3.1091 
   H  61    8.0160    11.3431    10.8813    10.1241     2.3979     1.1765 
   H  62    8.6706    11.3296    11.0218     9.9850     1.8771     1.6199 
   H  63    8.1379    10.4531    10.1641     9.1147     1.1579     1.1766 
   H  64    1.1767     8.1288     6.2801     8.7158     9.2430     8.0186 
   H  65    1.6200     8.8648     6.9685     9.5370     9.9898     8.6712 
   H  66    1.1766     9.3510     7.5172     9.8656     9.5777     8.1362 
   H  67    1.4157     9.1896     7.6435     9.2249     7.4014     5.8542 

              O   7      O   8      O   9      N  10      N  11      N  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    1.4142     0.0000 
   O   9    1.4142     2.0000     0.0000 
   N  10    7.0381     6.3807     8.2610     0.0000 
   N  11    5.7129     5.4111     7.0627     2.0000     0.0000 
   N  12    5.8424     5.9589     7.2558     3.6056     1.7321     0.0000 
   N  13    4.2186     4.2312     5.6193     3.6056     1.7320     1.7321 
   N  14    2.9925     3.5393     4.3899     5.2916     3.4641     3.0000 
   C  15    6.0944     5.3900     7.2882     1.0000     1.7321     3.4642 
   C  16    7.3129     6.8306     8.6132     1.0001     1.7320     3.0000 
   C  17    5.3566     4.8307     6.6286     1.7321     1.0000     2.6458 
   C  18    6.7105     6.3985     8.0627     1.7321     1.0000     2.0000 
   C  19    7.8092     7.0306     8.9679     1.0000     3.0000     4.5826 
   C  20    7.7485     6.8180     8.8022     1.7320     3.6055     5.2915 
   C  21    5.2143     5.1540     6.6107     3.0000     1.0000     1.0001 
   C  22    6.9026     5.9012     7.8965     2.0000     3.4641     5.1962 
   C  23    8.7488     7.6326     9.6289     3.4640     5.2915     7.0000 
   C  24    5.6289     5.9826     7.0332     4.5826     2.6458     1.0000 
   C  25    8.0093     6.8262     8.8085     3.6055     5.1961     6.9282 
   C  26    4.7215     5.2088     6.1107     5.0001     3.0000     1.7320 
   C  27    3.9176     4.2647     5.3288     4.5827     2.6458     2.0000 
   C  28    9.7393     8.5869    10.5751     4.3907     6.2805     7.9713 
   C  29    6.4957     6.9536     7.8797     5.3126     3.4922     1.7602 
   C  30    4.7706     5.5164     6.0828     6.0416     4.0415     2.6902 
   C  31    8.3192     7.0431     8.9742     4.6203     6.1135     7.8405 
   C  32    6.5522     7.2070     7.8795     6.3061     4.4241     2.7087 
   C  33    5.7574     6.5513     7.0325     6.6283     4.6536     3.0693 
   C  34   10.0166     8.7814    10.7352     5.2641     7.0703     8.7878 
   C  35    9.3500     8.0602     9.9744     5.3622     6.9962     8.7283 
   C  36    8.2727     8.8711     9.6088     6.9904     5.3571     3.6719 
   C  37    7.0585     8.0207     8.2086     8.2585     6.3175     4.6557 
   C  38    2.0000     1.4143     1.4143     7.7086     6.8210     7.3500 
   H  39    6.4341     5.6179     7.5644     1.0812     2.3451     4.0761 
   H  40    5.6398     4.8544     6.7851     1.5967     2.0295     3.7221 
   H  41    7.7241     7.3199     9.0532     1.5968     2.0295     2.9561 
   H  42    7.8571     7.3128     9.1351     1.0812     2.3451     3.5889 
   H  43    5.0177     4.3680     6.2316     2.0296     1.5968     3.1513 
   H  44    4.8067     4.3800     6.1109     2.3452     1.0813     2.4060 
   H  45    6.5911     6.4109     7.9732     2.3452     1.0812     1.4332 
   H  46    7.2824     7.0069     8.6462     2.0296     1.5967     2.1943 
   H  47    8.2901     7.3972     9.3734     1.8396     3.8242     5.4429 
   H  48    6.3039     5.2844     7.2809     2.1943     3.3039     5.0181 
   H  49    6.6705     5.7675     7.7424     1.4331     2.8555     4.5869 
   H  50   10.2035     9.0861    11.0810     4.5014     6.4532     8.1066 
   H  51    7.0457     7.4381     8.4395     5.2283     3.5457     1.8710 
   H  52    4.3079     5.1638     5.5768     6.3697     4.3808     3.1811 
   H  53    7.9435     6.6309     8.5286     4.8551     6.1915     7.8998 
   H  54   10.6240     9.3787    11.3244     5.8093     7.6489     9.3594 
   H  55    9.6034     8.2786    10.1512     5.9510     7.5393     9.2700 
   H  56    2.5048     2.9335     3.9180     5.2100     3.5191     3.3533 
   H  57    3.0102     3.7851     4.3502     5.8809     4.0130     3.3533 
   H  58    8.6508     9.3159     9.9593     7.6104     5.9673     4.2714 
   H  59    8.7825     9.3236    10.1349     7.0176     5.5070     3.8885 
   H  60    7.9251     8.4483     9.2865     6.3704     4.7495     3.0806 
   H  61    7.0162     8.0605     8.0958     8.7263     6.7613     5.1393 
   H  62    7.6749     8.6405     8.8147     8.6886     6.7788     5.0845 
   H  63    7.1545     8.0287     8.3660     7.8119     5.9057     4.2081 
   H  64    2.0939     1.0698     1.9039     7.1605     6.3658     7.0067 
   H  65    2.6200     1.9039     1.9038     8.0071     7.2427     7.8621 
   H  66    2.0938     1.9038     1.0697     8.2669     7.3004     7.7278 
   H  67    0.6200     2.0194     1.3894     7.5098     6.0844     6.0544 

              N  13      N  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   N  13    0.0000 
   N  14    1.7321     0.0000 
   C  15    3.0000     4.5827     0.0000 
   C  16    3.4641     5.1962     1.7321     0.0000 
   C  17    2.0000     3.6056     1.0001     2.0000     0.0000 
   C  18    2.6457     4.3589     2.0000     1.0000     1.7320     0.0000 
   C  19    4.5826     6.2450     1.7320     1.7321     2.6458     2.6458 
   C  20    5.0000     6.5575     2.0000     2.6458     3.0000     3.4641 
   C  21    1.0000     2.6458     2.6458     2.6457     1.7320     1.7320 
   C  22    4.5826     6.0000     1.7320     3.0000     2.6458     3.6055 
   C  23    6.5574     8.0000     3.6055     4.3589     4.5826     5.1961 
   C  24    2.0000     2.6457     4.3590     4.0000     3.4641     3.0000 
   C  25    6.2449     7.5498     3.4640     4.5826     4.3589     5.2915 
   C  26    1.7321     1.7320     4.5826     4.5826     3.6055     3.6056 
   C  27    1.0001     1.0000     4.0001     4.3589     3.0000     3.4641 
   C  28    7.5892     9.0415     4.6203     5.2242     5.6063     6.1135 
   C  29    3.0415     3.5080     5.2242     4.5978     4.3907     3.6230 
   C  30    2.6799     2.0072     5.6064     5.6113     4.6203     4.6264 
   C  31    7.0228     8.2015     4.3907     5.6064     5.2242     6.2805 
   C  32    3.6767     3.6691     6.1489     5.6239     5.2641     4.6402 
   C  33    3.5322     3.0488     6.3161     6.0693     5.3622     5.0693 
   C  34    8.2564     9.6099     5.3622     6.1489     6.3160     6.9962 
   C  35    8.0001     9.2227     5.2641     6.3161     6.1489     7.0703 
   C  36    5.0659     5.3505     7.0650     6.1428     6.3111     5.2584 
   C  37    5.2642     4.6380     8.0092     7.6231     7.0712     6.6307 
   C  38    5.6289     4.7796     6.7105     8.2078     6.2114     7.8051 
   H  39    3.5888     5.1245     0.6199     2.0296     1.5967     2.5068 
   H  40    2.9561     4.3998     0.6200     2.3451     1.0813     2.5068 
   H  41    3.7220     5.4395     2.3451     0.6199     2.5068     1.0812 
   H  42    4.0761     5.8077     2.0295     0.6200     2.5068     1.5968 
   H  43    2.1943     3.6167     1.0813     2.5069     0.6201     2.3452 
   H  44    1.4331     2.9898     1.5968     2.5069     0.6200     2.0296 
   H  45    2.4059     4.0506     2.5069     1.5968     2.0295     0.6200 
   H  46    3.1512     4.8281     2.5069     1.0813     2.3451     0.6200 
   H  47    5.3371     6.9530     2.3715     2.6009     3.3533     3.5191 
   H  48    4.2190     5.5395     1.6278     3.1671     2.3875     3.6167 
   H  49    4.0520     5.5394     1.1266     2.4267     2.0783     2.9898 
   H  50    7.8513     9.3618     4.8551     5.2578     5.8535     6.1915 
   H  51    3.3912     4.0532     5.2578     4.4322     4.5014     3.5019 
   H  52    2.8621     1.7864     5.8535     6.0159     4.8551     5.0498 
   H  53    6.9575     8.0299     4.5014     5.8535     5.2578     6.4532 
   H  54    8.8628    10.2272     5.9510     6.6680     6.9133     7.5393 
   H  55    8.4786     9.6403     5.8093     6.9133     6.6680     7.6489 
   H  56    1.8397     0.6201     4.4187     5.2330     3.4849     4.4726 
   H  57    2.2901     0.6200     5.1928     5.7415     4.2100     4.8708 
   H  58    5.6131     5.7796     7.6793     6.7609     6.9149     5.8784 
   H  59    5.3997     5.8297     7.1788     6.1236     6.4865     5.2952 
   H  60    4.5375     4.9619     6.4518     5.5250     5.7108     4.6384 
   H  61    5.6006     4.7978     8.4272     8.1279     7.4699     7.1307 
   H  62    5.8090     5.2474     8.4884     8.0100     7.5685     7.0279 
   H  63    4.9824     4.5576     7.6188     7.1365     6.7061     6.1527 
   H  64    5.2754     4.5975     6.1607     7.6952     5.7078     7.3377 
   H  65    6.1331     5.3641     7.0072     8.5614     6.5781     8.2139 
   H  66    6.0256     5.0318     7.2715     8.7341     6.7344     8.2923 
   H  67    4.5076     3.1012     6.5867     7.7279     5.8048     7.0734 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0000     0.0000 
   C  21    4.0000     4.5826     0.0000 
   C  22    1.7320     1.0000     4.3589     0.0000 
   C  23    2.6457     1.7320     6.2449     2.0000     0.0000 
   C  24    5.5678     6.2450     1.7321     6.0828     7.9372     0.0000 
   C  25    2.9999     2.0000     6.0827     1.7320     1.0000     7.8102 
   C  26    6.0000     6.5575     2.0000     6.2450     8.1853     1.0000 
   C  27    5.5678     6.0000     1.7321     5.5678     7.5498     1.7320 
   C  28    3.4922     2.6799     7.2475     3.0415     1.0416     8.9233 
   C  29    6.2639     7.0228     2.6799     6.9562     8.7416     1.0416 
   C  30    7.0415     7.5893     3.0416     7.2476     9.2029     1.7761 
   C  31    4.0415     3.0416     6.9562     2.6799     1.7761     8.6883 
   C  32    7.2708     8.0001     3.5322     7.8768     9.7076     1.8001 
   C  33    7.6205     8.2565     3.6767     8.0080     9.9199     2.0694 
   C  34    4.4241     3.5322     8.0079     3.6767     1.8002     9.7141 
   C  35    4.6536     3.6767     7.8768     3.5322     2.0694     9.6063 
   C  36    7.8708     8.7224     4.6492     8.7823    10.4544     3.0659 
   C  37    9.2384     9.9215     5.3634     9.7150    11.6048     3.6784 
   C  38    8.2989     7.9954     6.5634     7.0381     8.6273     7.3194 
   H  39    1.4156     1.4332     3.2656     1.1266     2.9898     4.9779 
   H  40    2.1829     2.1943     2.8113     1.6278     3.6166     4.5430 
   H  41    2.1829     3.1512     2.8113     3.5888     4.8281     3.9399 
   H  42    1.4155     2.4059     3.2657     2.9560     4.0506     4.5875 
   H  43    2.8114     2.9561     2.1829     2.4059     4.3997     3.8918 
   H  44    3.2657     3.5889     1.4156     3.1512     5.1245     3.1022 
   H  45    3.2657     4.0761     1.4155     4.1713     5.8077     2.4267 
   H  46    2.8114     3.7221     2.1828     4.0024     5.4395     3.1671 
   H  47    0.8743     0.6200     4.8212     1.6200     1.8396     6.4222 
   H  48    2.1829     1.5967     4.1189     0.6200     2.5067     5.8508 
   H  49    1.4156     1.0813     3.7688     0.6200     2.5068     5.4854 
   H  50    3.5457     2.8620     7.4387     3.3912     1.4559     9.0778 
   H  51    6.1414     6.9575     2.8620     6.9797     8.6878     1.4558 
   H  52    7.3664     7.8514     3.3913     7.4387     9.4189     2.3300 
   H  53    4.3808     3.3913     6.9797     2.8621     2.3301     8.7057 
   H  54    4.9366     4.0814     8.5956     4.2806     2.3594    10.2945 
   H  55    5.2633     4.2806     8.3996     4.0814     2.6893    10.1314 
   H  56    6.1257     6.3470     2.8292     5.7153     7.7087     3.1408 
   H  57    6.8429     7.1725     3.1408     6.6200     8.6200     2.8292 
   H  58    8.4896     9.3424     5.2396     9.3986    11.0744     3.6180 
   H  59    7.8553     8.7438     4.8855     8.8736    10.4718     3.4148 
   H  60    7.2522     8.1024     4.0677     8.1666     9.8344     2.5452 
   H  61    9.7142    10.3658     5.7878    10.1153    12.0312     4.1468 
   H  62    9.6571    10.3726     5.8467    10.2054    12.0701     4.1332 
   H  63    8.7806     9.4970     4.9803     9.3389    11.1965     3.2610 
   H  64    7.7231     7.3961     6.1765     6.4330     8.0083     7.0512 
   H  65    8.5406     8.1705     7.0447     7.1933     8.6834     7.8730 
   H  66    8.8805     8.5976     6.9838     7.6454     9.2465     7.6286 
   H  67    8.3118     8.2922     5.5074     7.4664     9.3340     5.7417 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    7.9372     0.0000 
   C  27    7.2111     1.0000     0.0000 
   C  28    1.7760     9.2029     8.5837     0.0000 
   C  29    8.6882     1.7760     2.6901     9.6988     0.0000 
   C  30    8.9232     1.0416     1.7602    10.2253     2.0693     0.0000 
   C  31    1.0417     8.7417     7.9583     2.0693     9.5990     9.6988 
   C  32    9.6062     2.0693     3.0693    10.6798     1.0416     1.8002 
   C  33    9.7140     1.8001     2.7087    10.9242     1.8002     1.0416 
   C  34    2.0694     9.9199     9.2363     1.0416    10.5345    10.9242 
   C  35    1.8002     9.7076     8.9499     1.8002    10.4883    10.6798 
   C  36   10.5044     3.6671     4.6453    11.3599     2.0246     3.5321 
   C  37   11.4287     3.5321     4.4233    12.5980     3.0659     2.6864 
   C  38    7.7484     6.4947     5.5890     9.5244     8.2613     6.6839 
   H  39    2.8555     5.1957     4.5875     4.0100     5.8351     6.2155 
   H  40    3.3038     4.6339     3.9400     4.6553     5.4710     5.6267 
   H  41    5.1244     4.6339     4.5429     5.6398     4.4094     5.6351 
   H  42    4.3997     5.1957     4.9780     4.8455     5.1371     6.2211 
   H  43    4.0506     3.8982     3.1671     5.4391     4.8626     4.8732 
   H  44    4.8281     3.1102     2.4267     6.1572     4.0862     4.0989 
   H  45    5.8749     3.1102     3.1021     6.7314     3.0063     4.1073 
   H  46    5.6350     3.8981     3.8917     6.3024     3.6269     4.8829 
   H  47    2.3715     6.8180     6.3328     2.6274     7.1345     7.8577 
   H  48    2.0294     5.9217     5.1818     3.5407     6.7723     6.8987 
   H  49    2.3451     5.6837     5.0468     3.5372     6.3459     6.6974 
   H  50    2.3300     9.4189     8.8507     0.6200     9.8068    10.4513 
   H  51    8.7055     2.3299     3.1810     9.6153     0.6200     2.6893 
   H  52    9.0777     1.4559     1.8710    10.4513     2.6893     0.6200 
   H  53    1.4559     8.6879     7.8606     2.6893     9.6485     9.6153 
   H  54    2.6893    10.5187     9.8453     1.4558    11.1001    11.5268 
   H  55    2.3594    10.1970     9.4128     2.3593    11.0300    11.1545 
   H  56    7.1975     2.2901     1.4158     8.7490     4.0574     2.6272 
   H  57    8.1660     1.8397     1.4158     9.6615     3.5612     1.7670 
   H  58   11.1219     4.1404     5.1333    11.9792     2.5842     3.8814 
   H  59   10.5805     4.1169     5.0692    11.3465     2.3879     4.0798 
   H  60    9.8873     3.2437     4.1925    10.7407     1.5127     3.2643 
   H  61   11.8161     3.8813     4.7064    13.0352     3.6180     2.9462 
   H  62   11.9268     4.0797     4.9974    13.0522     3.4149     3.2791 
   H  63   11.0626     3.2643     4.2131    12.1768     2.5453     2.5539 
   H  64    7.1284     6.2770     5.3344     8.9044     8.0234     6.5591 
   H  65    7.7710     7.0690     6.1471     9.5423     8.8290     7.2865 
   H  66    8.3684     6.7624     5.8979    10.1444     8.5376     6.8625 
   H  67    8.6088     4.7911     4.0780    10.3309     6.5459     4.7042 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32   10.4883     0.0000 
   C  33   10.5345     1.0417     0.0000 
   C  34    1.8002    11.4926    11.6743     0.0000 
   C  35    1.0416    11.4035    11.4926     1.0417     0.0000 
   C  36   11.4550     1.7320     2.6864    12.2545    12.2990     0.0000 
   C  37   12.2605     2.0245     1.7320    13.3714    13.2125     2.6964 
   C  38    7.8059     8.4320     7.6961     9.5930     8.7768    10.1287 
   H  39    3.8021     6.7662     6.9346     4.7424     4.6554     7.6560 
   H  40    4.1463     6.3430     6.4112     5.3004     5.0832     7.3794 
   H  41    6.1572     5.4495     5.9912     6.5980     6.8269     5.8042 
   H  42    5.4391     6.1716     6.6548     5.8105     6.0691     6.5918 
   H  43    4.8455     5.6844     5.6890     6.0691     5.8105     6.8224 
   H  44    5.6398     4.8908     4.8961     6.8269     6.5980     6.0647 
   H  45    6.8510     4.0282     4.4910     7.6079     7.6614     4.6496 
   H  46    6.6484     4.6662     5.2110     7.2302     7.3845     5.0770 
   H  47    3.3969     8.1376     8.4664     3.5826     3.8946     8.7427 
   H  48    2.8384     7.6509     7.7075     4.0730     3.7860     8.6607 
   H  49    3.2997     7.2753     7.4322     4.2422     4.1447     8.1634 
   H  50    2.6893    10.8069    11.1068     1.4559     2.3594    11.3974 
   H  51    9.6485     1.4559     2.3594    10.4874    10.5027     1.8116 
   H  52    9.8068     2.3594     1.4559    11.1068    10.8069     4.0840 
   H  53    0.6200    10.5027    10.4874     2.3594     1.4559    11.5486 
   H  54    2.3594    12.0668    12.2666     0.6200     1.4559    12.7939 
   H  55    1.4559    11.9309    11.9890     1.4558     0.6199    12.8620 
   H  56    7.7959     4.2747     3.6688     9.2657     8.8270     5.9409 
   H  57    8.8078     3.5421     2.7810    10.2274     9.8317     5.2650 
   H  58   12.0698     2.1114     2.9462    12.8745    12.9170     0.6200 
   H  59   11.5533     2.2900     3.2792    12.2679    12.3647     0.6200 
   H  60   10.8407     1.5200     2.5539    11.6345    11.6811     0.6200 
   H  61   12.6213     2.5842     2.1114    13.7842    13.5889     3.3073 
   H  62   12.7767     2.3878     2.2900    13.8468    13.7169     2.6499 
   H  63   11.9210     1.5127     1.5201    12.9751    12.8549     2.0910 
   H  64    7.1922     8.2666     7.5887     8.9771     8.1679     9.9372 
   H  65    7.7454     9.0252     8.3030     9.5434     8.6855    10.7145 
   H  66    8.4205     8.6386     7.8511    10.2094     9.3872    10.3537 
   H  67    8.9331     6.5034     5.6448    10.6235     9.9651     8.2346 

              C  37      C  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    9.0495     0.0000 
   H  39    8.6290     6.8837     0.0000 
   H  40    8.1293     6.1479     0.7970     0.0000 
   H  41    7.4696     8.7110     2.6463     2.9532     0.0000 
   H  42    8.1822     8.6714     2.1561     2.6462     0.7971     0.0000 
   H  43    7.4153     5.7215     1.5278     0.7847     3.0557     2.9499 
   H  44    6.6207     5.7813     2.1652     1.5278     2.9499     3.0557 
   H  45    6.0266     7.8250     3.0557     2.9499     1.5278     2.1653 
   H  46    6.6855     8.4156     2.9499     3.0557     0.7847     1.5279 
   H  47   10.0973     8.5939     1.8828     2.6762     3.0175     2.2279 
   H  48    9.4297     6.4185     1.1417     1.3080     3.7808     3.2390 
   H  49    9.1312     6.9796     0.5109     1.1417     3.0298     2.4518 
   H  50   12.7560    10.0616     4.2638     4.9620     5.6183     4.8216 
   H  51    3.4292     8.7699     5.8530     5.5681     4.1670     4.9295 
   H  52    2.8754     6.2618     6.4489     5.8109     6.0872     6.6325 
   H  53   12.2187     7.3217     3.9476     4.1782     6.4286     5.7455 
   H  54   13.9582    10.1653     5.3320     5.9070     7.0935     6.3001 
   H  55   13.7141     8.9082     5.2080     5.5934     7.4318     6.6787 
   H  56    5.2470     4.2051     4.9189     4.1585     5.5403     5.8293 
   H  57    4.2527     4.9184     5.7399     5.0189     5.9514     6.3574 
   H  58    2.5664    10.5423     8.2721     7.9862     6.4163     7.2056 
   H  59    3.2899    10.6074     7.7523     7.5365     5.7330     6.5289 
   H  60    2.9536     9.7369     7.0405     6.7751     5.1940     5.9794 
   H  61    0.6200     9.0160     9.0456     8.5123     8.0008     8.6981 
   H  62    0.6200     9.6672     9.1080     8.6358     7.8181     8.5519 
   H  63    0.6200     9.1250     8.2382     7.7769     6.9532     7.6818 
   H  64    9.0184     0.6201     6.3099     5.5869     8.2139     8.1415 
   H  65    9.6674     0.6200     7.1321     6.4247     9.0848     8.9994 
   H  66    9.1225     0.6200     7.4649     6.7191     9.2229     9.2124 
   H  67    6.8320     2.3716     6.9543     6.1576     8.1099     8.2885 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.7971     0.0000 
   H  45    2.6464     2.1562     0.0000 
   H  46    2.9533     2.6464     0.7971     0.0000 
   H  47    3.4017     3.9640     4.1392     3.6764     0.0000 
   H  48    2.0259     2.8121     4.1347     4.0852     2.2128     0.0000 
   H  49    1.9227     2.6201     3.5519     3.4020     1.6310     0.7970 
   H  50    5.7455     6.4286     6.8115     6.3209     2.6728     3.9377 
   H  51    5.0212     4.2751     2.8840     3.4017     7.0156     6.8496 
   H  52    5.0377     4.2944     4.5653     5.3540     8.1584     7.0484 
   H  53    4.8216     5.6183     6.9995     6.8644     3.8154     2.8880 
   H  54    6.6787     7.4318     8.1544     7.7480     4.0779     4.6889 
   H  55    6.3001     7.0935     8.2342     7.9774     4.5123     4.2871 
   H  56    3.3915     2.8664     4.2428     4.9904     6.7833     5.2169 
   H  57    4.2354     3.5973     4.5177     5.3074     7.5613     6.1580 
   H  58    7.4180     6.6540     5.2694     5.6934     9.3612     9.2711 
   H  59    7.0268     6.2942     4.7057     5.0442     8.7200     8.7946 
   H  60    6.2315     5.4823     4.0298     4.4616     8.1245     8.0518 
   H  61    7.7794     6.9911     6.5352     7.2161    10.5658     9.8029 
   H  62    7.9366     7.1399     6.4152     7.0380    10.5227     9.9407 
   H  63    7.0868     6.2897     5.5409     6.1716     9.6459     9.0834 
   H  64    5.1958     5.3083     7.3924     7.9530     7.9978     5.8141 
   H  65    6.0583     6.1844     8.2686     8.8295     8.7789     6.5783 
   H  66    6.2644     6.2799     8.2813     8.8972     9.1931     7.0256 
   H  67    5.5058     5.2330     6.9081     7.6269     8.8223     6.8741 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    3.8235     0.0000 
   H  51    6.3619     9.6846     0.0000 
   H  52    6.9141    10.7084     3.3093     0.0000 
   H  53    3.4673     3.3093     9.7373     9.6846     0.0000 
   H  54    4.8362     1.6658    11.0376    11.7162     2.8788     0.0000 
   H  55    4.6991     2.8788    11.0609    11.2587     1.6658     1.6658 
   H  56    5.2982     9.1012     4.5783     2.3816     7.5904     9.8852 
   H  57    6.1579     9.9808     4.1468     1.3812     8.6255    10.8450 
   H  58    8.7800    12.0143     2.4222     4.3909    12.1585    13.4137 
   H  59    8.2537    11.3503     2.0288     4.6494    11.6791    12.7916 
   H  60    7.5474    10.7809     1.2105     3.8531    10.9399    12.1742 
   H  61    9.5423    13.2130     4.0151     3.0114    12.5540    14.3774 
   H  62    9.6138    13.1900     3.6941     3.4919    12.7513    14.4277 
   H  63    8.7448    12.3133     2.8577     2.8700    11.9062    13.5545 
   H  64    6.3896     9.4418     8.5068     6.1821     6.7136     9.5514 
   H  65    7.1866    10.0980     9.3268     6.8728     7.2311    10.0995 
   H  66    7.5743    10.6814     9.0677     6.4006     7.9315    10.7798 
   H  67    7.2117    10.7871     7.1195     4.1896     8.5614    11.2324 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    9.2208     0.0000 
   H  57   10.2431     1.0739     0.0000 
   H  58   13.4789     6.3826     5.6420     0.0000 
   H  59   12.9397     6.4057     5.7849     0.8768     0.0000 
   H  60   12.2454     5.5335     4.9373     1.2400     0.8768     0.0000 
   H  61   14.0770     5.3885     4.3507     3.1424     3.8936     3.5736 
   H  62   14.2278     5.8587     4.8706     2.3809     3.1930     3.0239 
   H  63   13.3702     5.1764     4.2439     2.0167     2.6937     2.3337 
   H  64    8.3091     3.9970     4.8114    10.3769    10.3926     9.5175 
   H  65    8.7745     4.7795     5.5231    11.1364    11.1852    10.3127 
   H  66    9.5100     4.4897     5.0989    10.7409    10.8532     9.9899 
   H  67   10.2220     2.7057     2.9925     8.5757     8.7687     7.9273 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    0.8769     0.0000 
   H  63    1.2400     0.8768     0.0000 
   H  64    9.0275     9.6382     9.0518     0.0000 
   H  65    9.6359    10.2853     9.7383     0.8769     0.0000 
   H  66    9.0469     9.7354     9.2392     1.2401     0.8769     0.0000 
   H  67    6.7391     7.4411     6.9788     2.5835     2.9788     2.3114 

              H  67
              -----------
   H  67    0.0000 



ATOMIC CHARGES
   S   1    0.0768683058
   O   2   -0.4725054827
   O   3   -0.4841260218
   O   4   -0.2714036496
   O   5   -0.4913829280
   O   6   -0.4914301218
   O   7   -0.2541631397
   O   8   -0.1476683880
   O   9   -0.1476683880
   N  10   -0.2953541286
   N  11   -0.2965948771
   N  12   -0.2141044353
   N  13   -0.1991598655
   N  14   -0.3425191174
   C  15    0.0306348899
   C  16    0.0306348899
   C  17    0.0307224824
   C  18    0.0307224824
   C  19    0.2598485892
   C  20    0.2092241976
   C  21    0.2201314680
   C  22    0.1351557281
   C  23    0.1631860340
   C  24    0.0815663264
   C  25    0.1621359621
   C  26    0.0437196175
   C  27    0.1291479963
   C  28   -0.0162500384
   C  29    0.0098847846
   C  30   -0.0038389622
   C  31   -0.0162831568
   C  32    0.1635367417
   C  33    0.1622821224
   C  34   -0.0580720369
   C  35   -0.0580724386
   C  36    0.0789634326
   C  37    0.0789625148
   C  38    0.0814600688
   H  39    0.0479908023
   H  40    0.0479908023
   H  41    0.0479908023
   H  42    0.0479908023
   H  43    0.0479968961
   H  44    0.0479968961
   H  45    0.0479968961
   H  46    0.0479968961
   H  47    0.0866800527
   H  48    0.0739126318
   H  49    0.0739126318
   H  50    0.0655220494
   H  51    0.0676780678
   H  52    0.0662881400
   H  53    0.0655216507
   H  54    0.0618736916
   H  55    0.0618736901
   H  56    0.1437254465
   H  57    0.1437254465
   H  58    0.0659954532
   H  59    0.0659954532
   H  60    0.0659954532
   H  61    0.0659954495
   H  62    0.0659954495
   H  63    0.0659954495
   H  64    0.0489049350
   H  65    0.0489049350
   H  66    0.0489049350
   H  67    0.2444567360


BOND ANGLES
   7    1    8   O3  So2   O2     89.997
   7    1    9   O3  So2   O2     90.000
   7    1   38   O3  So2   C3    179.974
   8    1    9   O2  So2   O2    179.974
   8    1   38   O2  So2   C3     90.000
   9    1   38   O2  So2   C3     90.003
  20    2   23   C3   O3  Car    119.999
  22    3   25   C3   O3  Car    119.999
  32    5   36  Car   O3   C3    119.995
  33    6   37  Car   O3   C3    119.999
   1    7   67  So2   O3   HO    119.998
  15   10   16   C3  Nam   C3    119.998
  15   10   19   C3  Nam   C2    120.001
  16   10   19   C3  Nam   C2    120.001
  17   11   18   C3  Npl   C3    120.001
  17   11   21   C3  Npl  Car    119.999
  18   11   21   C3  Npl  Car    120.001
  21   12   24  Car  Nar  Car    120.001
  21   13   27  Car  Nar  Car    119.998
  27   14   56  Car  Npl   HC    119.997
  27   14   57  Car  Npl   HC    120.002
  56   14   57   HC  Npl   HC    120.001
  10   15   17  Nam   C3   C3    119.998
  10   15   39  Nam   C3   HC     80.004
  10   15   40  Nam   C3   HC    160.004
  17   15   39   C3   C3   HC    159.998
  17   15   40   C3   C3   HC     79.998
  39   15   40   HC   C3   HC     80.000
  10   16   18  Nam   C3   C3    120.001
  10   16   41  Nam   C3   HC    159.999
  10   16   42  Nam   C3   HC     79.990
  18   16   41   C3   C3   HC     80.000
  18   16   42   C3   C3   HC    160.009
  41   16   42   HC   C3   HC     80.009
  11   17   15  Npl   C3   C3    120.001
  11   17   43  Npl   C3   HC    160.003
  11   17   44  Npl   C3   HC     80.006
  15   17   43   C3   C3   HC     79.996
  15   17   44   C3   C3   HC    159.993
  43   17   44   HC   C3   HC     79.997
  11   18   16  Npl   C3   C3    120.001
  11   18   45  Npl   C3   HC     79.997
  11   18   46  Npl   C3   HC    159.996
  16   18   45   C3   C3   HC    160.002
  16   18   46   C3   C3   HC     80.004
  45   18   46   HC   C3   HC     79.999
   4   19   10   O2   C2  Nam    120.001
   4   19   20   O2   C2   C3    120.001
  10   19   20  Nam   C2   C3    119.999
   2   20   19   O3   C3   C2    119.999
   2   20   22   O3   C3   C3    120.001
   2   20   47   O3   C3   HC     59.999
  19   20   22   C2   C3   C3    120.001
  19   20   47   C2   C3   HC     59.999
  22   20   47   C3   C3   HC    179.974
  11   21   12  Npl  Car  Nar    120.001
  11   21   13  Npl  Car  Nar    120.001
  12   21   13  Nar  Car  Nar    119.998
   3   22   20   O3   C3   C3    120.001
   3   22   48   O3   C3   HC     79.995
   3   22   49   O3   C3   HC    159.993
  20   22   48   C3   C3   HC    160.004
  20   22   49   C3   C3   HC     80.006
  48   22   49   HC   C3   HC     79.998
   2   23   25   O3  Car  Car    120.001
   2   23   28   O3  Car  Car    119.120
  25   23   28  Car  Car  Car    120.879
  12   24   26  Nar  Car  Car    120.001
  12   24   29  Nar  Car  Car    119.118
  26   24   29  Car  Car  Car    120.882
   3   25   23   O3  Car  Car    120.001
   3   25   31   O3  Car  Car    119.116
  23   25   31  Car  Car  Car    120.884
  24   26   27  Car  Car  Car    120.001
  24   26   30  Car  Car  Car    120.886
  27   26   30  Car  Car  Car    119.113
  13   27   14  Nar  Car  Npl    119.998
  13   27   26  Nar  Car  Car    120.001
  14   27   26  Npl  Car  Car    120.001
  23   28   34  Car  Car  Car    119.566
  23   28   50  Car  Car   HC    120.214
  34   28   50  Car  Car   HC    120.221
  24   29   32  Car  Car  Car    119.563
  24   29   51  Car  Car   HC    120.216
  32   29   51  Car  Car   HC    120.221
  26   30   33  Car  Car  Car    119.558
  26   30   52  Car  Car   HC    120.221
  33   30   52  Car  Car   HC    120.221
  25   31   35  Car  Car  Car    119.561
  25   31   53  Car  Car   HC    120.218
  35   31   53  Car  Car   HC    120.221
   5   32   29   O3  Car  Car    120.226
   5   32   33   O3  Car  Car    120.219
  29   32   33  Car  Car  Car    119.555
   6   33   30   O3  Car  Car    120.226
   6   33   32   O3  Car  Car    120.219
  30   33   32  Car  Car  Car    119.555
  28   34   35  Car  Car  Car    119.555
  28   34   54  Car  Car   HC    120.220
  35   34   54  Car  Car   HC    120.225
  31   35   34  Car  Car  Car    119.555
  31   35   55  Car  Car   HC    120.228
  34   35   55  Car  Car   HC    120.217
   5   36   58   O3   C3   HC     89.998
   5   36   59   O3   C3   HC    179.974
   5   36   60   O3   C3   HC     90.002
  58   36   59   HC   C3   HC     90.000
  58   36   60   HC   C3   HC    179.974
  59   36   60   HC   C3   HC     90.000
   6   37   61   O3   C3   HC     89.991
   6   37   62   O3   C3   HC    179.974
   6   37   63   O3   C3   HC     90.004
  61   37   62   HC   C3   HC     90.005
  61   37   63   HC   C3   HC    179.974
  62   37   63   HC   C3   HC     90.000
   1   38   64  So2   C3   HC     89.999
   1   38   65  So2   C3   HC    179.974
   1   38   66  So2   C3   HC     89.988
  64   38   65   HC   C3   HC     90.005
  64   38   66   HC   C3   HC    179.974
  65   38   66   HC   C3   HC     90.008


TORSION ANGLES
   8    1    7   67    179.974
   9    1    7   67      0.026
  38    1    7   67    179.974
   7    1   38   64      0.026
   7    1   38   65    179.974
   7    1   38   66    179.974
   8    1   38   64      0.026
   8    1   38   65    179.974
   8    1   38   66    179.974
   9    1   38   64    179.974
   9    1   38   65      0.026
   9    1   38   66      0.026
  23    2   20   19    179.974
  23    2   20   22      0.026
  23    2   20   47    179.974
  20    2   23   25      0.026
  20    2   23   28    179.974
  25    3   22   20      0.026
  25    3   22   48    179.974
  25    3   22   49    179.974
  22    3   25   23      0.026
  22    3   25   31    179.974
  36    5   32   29      0.026
  36    5   32   33    179.974
  32    5   36   58    179.974
  32    5   36   59    179.974
  32    5   36   60      0.026
  37    6   33   30    179.974
  37    6   33   32      0.026
  33    6   37   61    179.974
  33    6   37   62    179.974
  33    6   37   63      0.026
  16   10   15   17      0.026
  16   10   15   39    179.974
  16   10   15   40    179.974
  19   10   15   17    179.974
  19   10   15   39      0.026
  19   10   15   40      0.026
  15   10   16   18      0.026
  15   10   16   41    179.974
  15   10   16   42    179.974
  19   10   16   18    179.974
  19   10   16   41      0.026
  19   10   16   42      0.026
  15   10   19    4    179.974
  15   10   19   20      0.026
  16   10   19    4      0.026
  16   10   19   20    179.974
  18   11   17   15      0.026
  18   11   17   43    179.974
  18   11   17   44    179.974
  21   11   17   15    179.974
  21   11   17   43      0.026
  21   11   17   44      0.026
  17   11   18   16      0.026
  17   11   18   45    179.974
  17   11   18   46    179.974
  21   11   18   16    179.974
  21   11   18   45      0.026
  21   11   18   46      0.026
  17   11   21   12    179.974
  17   11   21   13      0.026
  18   11   21   12      0.026
  18   11   21   13    179.974
  24   12   21   11    179.974
  24   12   21   13      0.026
  21   12   24   26      0.026
  21   12   24   29    179.974
  27   13   21   11    179.974
  27   13   21   12      0.026
  21   13   27   14    179.974
  21   13   27   26      0.026
  56   14   27   13      0.026
  56   14   27   26    179.974
  57   14   27   13    179.974
  57   14   27   26      0.026
  10   15   17   11      0.026
  10   15   17   43    179.974
  10   15   17   44    179.974
  39   15   17   11    179.974
  39   15   17   43      0.026
  39   15   17   44      0.026
  40   15   17   11    179.974
  40   15   17   43      0.026
  40   15   17   44      0.026
  10   16   18   11      0.026
  10   16   18   45    179.974
  10   16   18   46    179.974
  41   16   18   11    179.974
  41   16   18   45      0.026
  41   16   18   46      0.026
  42   16   18   11    179.974
  42   16   18   45      0.026
  42   16   18   46      0.026
   4   19   20    2      0.026
   4   19   20   22    179.974
   4   19   20   47      0.026
  10   19   20    2    179.974
  10   19   20   22      0.026
  10   19   20   47    179.974
   2   20   22    3      0.026
   2   20   22   48    179.974
   2   20   22   49    179.974
  19   20   22    3    179.974
  19   20   22   48      0.026
  19   20   22   49      0.026
  47   20   22    3    180.000
  47   20   22   48    180.000
  47   20   22   49    180.000
   2   23   25    3      0.026
   2   23   25   31    179.974
  28   23   25    3    179.974
  28   23   25   31      0.026
   2   23   28   34    179.974
   2   23   28   50      0.026
  25   23   28   34      0.026
  25   23   28   50    179.974
  12   24   26   27      0.026
  12   24   26   30    179.974
  29   24   26   27    179.974
  29   24   26   30      0.026
  12   24   29   32    179.974
  12   24   29   51      0.026
  26   24   29   32      0.026
  26   24   29   51    179.974
   3   25   31   35    179.974
   3   25   31   53      0.026
  23   25   31   35      0.026
  23   25   31   53    179.974
  24   26   27   13      0.026
  24   26   27   14    179.974
  30   26   27   13    179.974
  30   26   27   14      0.026
  24   26   30   33      0.026
  24   26   30   52    179.974
  27   26   30   33    179.974
  27   26   30   52      0.026
  23   28   34   35      0.026
  23   28   34   54    179.974
  50   28   34   35    179.974
  50   28   34   54      0.026
  24   29   32    5    179.974
  24   29   32   33      0.026
  51   29   32    5      0.026
  51   29   32   33    179.974
  26   30   33    6    179.974
  26   30   33   32      0.026
  52   30   33    6      0.026
  52   30   33   32    179.974
  25   31   35   34      0.026
  25   31   35   55    179.974
  53   31   35   34    179.974
  53   31   35   55      0.026
   5   32   33    6      0.026
   5   32   33   30    179.974
  29   32   33    6    179.974
  29   32   33   30      0.026
  28   34   35   31      0.026
  28   34   35   55    179.974
  54   34   35   31    179.974
  54   34   35   55      0.026


CHIRAL ATOMS
  54   34   35   55      0.026