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(DHQ)2PHAL
(DHQ)2PHAL
ID: BP-12219
CAS:140924-50-1
Supplier:BroadPharm

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SMILES:[C@H]([C@@H]1N2C[C@@H]([C@H](C1)CC2)CC)(c1c2c(ccc(c2)OC)ncc1)Oc1c2c(c(nn1)O[C@@H]([C@@H]1N3C[C@H]([C@@H](C1)CC3)CC)c1c3c(ccc(c3)OC)ncc1)cccc2	
FORMULA: C48H54N6O4
MASS: 778.9802
EXACT MASS: 778.4206542
INTERATOMIC DISTANCES

              C   1      C   2      C   3      O   4      N   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6628     0.0000 
   C   3    0.7014     1.1621     0.0000 
   O   4    0.6276     1.1348     1.1521     0.0000 
   N   5    1.4850     0.8259     1.8673     1.9332     0.0000 
   C   6    0.9980     0.3634     1.5248     1.3723     0.5752     0.0000 
   C   7    1.1875     1.3358     0.6690     1.7565     1.7864     1.6484 
   C   8    1.1965     1.7867     0.6813     1.3560     2.5361     2.1482 
   C   9    1.0491     1.6715     1.2497     0.6075     2.4926     1.9496 
   C  10    1.8584     1.2331     2.3884     2.1328     0.6908     0.8711 
   C  11    2.0331     1.4374     2.2105     2.5709     0.7517     1.2917 
   C  12    1.7897     1.1272     2.2103     2.1850     0.3497     0.8156 
   C  13    1.8121     2.0210     1.1662     2.3182     2.4240     2.3305 
   C  14    1.3730     1.1733     1.1669     2.0004     1.3032     1.3704 
   C  15    1.8151     2.3380     1.1758     2.0290     3.0122     2.7005 
   C  16    1.6479     2.2104     1.9079     1.0758     3.0038     2.4359 
   N  17    1.2584     1.9176     1.0402     1.1374     2.7285     2.2559 
   C  18    2.1733     1.5493     2.7031     2.4282     0.9510     1.1875 
   C  19    2.2413     1.6137     2.4727     2.7456     0.8371     1.4105 
   C  20    2.3626     2.4270     1.7834     2.9198     2.6347     2.6824 
   N  21    2.0440     2.4234     1.3427     2.4139     2.9601     2.7674 
   C  22    2.0521     1.7918     1.7916     2.6796     1.6710     1.9157 
   C  23    2.2099     2.8206     2.3093     1.7020     3.6327     3.0744 
   C  24    1.9276     2.3536     2.3614     1.3000     3.0648     2.4916 
   N  25    1.9260     2.5858     1.6498     1.7370     3.3957     2.9228 
   C  26    2.7246     2.1357     3.2976     2.8918     1.5858     1.7729 
   C  27    2.4640     2.3414     2.0312     3.0751     2.3304     2.5190 
   O  28    2.4476     2.0314     2.3288     3.0641     1.6270     2.0403 
   C  29    2.3055     2.9625     2.1905     1.9450     3.7882     3.2671 
   C  30    2.8051     3.3802     2.9645     2.2455     4.1707     3.6004 
   C  31    2.5862     2.9982     3.0021     1.9586     3.6824     3.1143 
   C  32    2.8420     2.3492     3.4864     2.8656     1.9979     2.0089 
   C  33    2.3335     1.7868     2.4044     2.9052     1.1701     1.6865 
   O  34    2.9679     3.6277     2.7979     2.6169     4.4526     3.9369 
   C  35    2.9837     3.4787     3.2794     2.3710     4.2157     3.6409 
   C  36    3.2596     3.9203     2.9505     3.0154     4.7304     4.2548 
   C  37    3.9236     4.5845     3.6068     3.6670     5.3945     4.9183 
   C  38    3.0032     3.6440     2.5748     2.8856     4.4224     3.9965 
   N  39    4.6223     5.2791     4.2576     4.3963     6.0791     5.6200 
   C  40    4.0537     4.7166     3.7841     3.7527     5.5346     5.0409 
   C  41    3.5117     4.1239     2.9964     3.4739     4.8636     4.4845 
   C  42    2.3388     2.9698     1.8878     2.2816     3.7398     3.3256 
   C  43    5.1977     5.8589     4.8724     4.9262     6.6689     6.1917 
   C  44    4.9763     5.6120     4.5143     4.8454     6.3772     5.9670 
   C  45    4.7375     5.3987     4.4151     4.4701     6.2088     5.7317 
   C  46    3.4759     4.0329     2.8722     3.5595     4.7087     4.3961 
   C  47    4.1634     4.7877     3.6730     4.0793     5.5395     5.1460 
   C  48    2.2846     2.8420     1.6839     2.4100     3.5360     3.2054 
   C  49    5.3069     5.9697     5.0188     5.0013     6.7866     6.2947 
   C  50    5.0439     5.6913     4.6247     4.8657     6.4744     6.0405 
   C  51    4.1026     4.6296     3.4685     4.2247     5.2643     4.9908 
   N  52    2.9184     3.4336     2.2735     3.0877     4.0724     3.7945 
   C  53    4.6982     5.2987     4.1553     4.6700     6.0174     5.6610 
   C  54    5.8631     6.5257     5.5635     5.5611     7.3412     6.8522 
   C  55    4.6715     5.2282     4.0668     4.7341     5.8929     5.5913 
   O  56    5.3395     5.9521     4.8183     5.2743     6.6841     6.3129 
   C  57    6.3290     6.9915     6.0667     5.9914     7.8127     7.3088 
   C  58    5.8785     6.4713     5.3208     5.8560     7.1751     6.8342 
   H  59    0.9824     0.5913     1.1131     1.5844     0.8242     0.7711 
   H  60    2.3578     1.6979     2.7885     2.7137     0.9226     1.3671 
   H  61    3.5878     4.2389     3.1981     3.4097     5.0305     4.5854 
   H  62    4.8701     5.5322     4.6310     4.5294     6.3547     5.8473 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.1698     0.0000 
   C   9    1.9182     1.1168     0.0000 
   C  10    2.4239     3.0192     2.7363     0.0000 
   C  11    1.8935     2.8887     3.0805     1.2514     0.0000 
   C  12    2.1327     2.8745     2.7652     0.4534     0.8004     0.0000 
   C  13    0.6852     1.3413     2.3437     3.0832     2.4025     2.7623 
   C  14    0.6660     1.7859     2.3241     1.9880     1.2504     1.6247 
   C  15    1.3579     0.6732     1.7507     3.5618     3.2386     3.3603 
   C  16    2.5766     1.6958     0.6587     3.1366     3.6455     3.2399 
   N  17    1.6520     0.5587     0.6865     3.1093     3.1926     3.0442 
   C  18    2.7193     3.3356     3.0342     0.3165     1.3783     0.6424 
   C  19    2.1844     3.1533     3.2799     1.1702     0.2982     0.7535 
   C  20    1.1751     2.0207     3.0015     3.3234     2.4117     2.9417 
   N  21    1.1760     1.1502     2.2648     3.5825     3.0310     3.3075 
   C  22    1.1760     2.3455     2.9909     2.3493     1.2791     1.9212 
   C  23    2.9645     1.9079     1.1609     3.8049     4.2398     3.8862 
   C  24    3.0122     2.2831     1.1711     3.0473     3.7708     3.2409 
   N  25    2.1905     1.0207     1.1762     3.7722     3.8420     3.7123 
   C  26    3.3483     3.9093     3.4976     0.9256     1.9468     1.2696 
   C  27    1.3623     2.4397     3.2803     3.0146     1.9434     2.5918 
   O  28    1.7718     2.9330     3.4557     2.2248     0.9889     1.7715 
   C  29    2.7874     1.6314     1.3377     4.0722     4.3111     4.0795 
   C  30    3.6248     2.5766     1.7701     4.2673     4.8146     4.3980 
   C  31    3.6593     2.8634     1.7786     3.6048     4.4019     3.8356 
   C  32    3.6538     4.0369     3.4489     1.3091     2.4962     1.7400 
   C  33    1.9815     3.0660     3.3808     1.6678     0.4265     1.2210 
   O  34    3.3550     2.1853     2.0099     4.7446     4.9572     4.7478 
   C  35    3.9484     3.0029     2.0313     4.2033     4.9093     4.3992 
   C  36    3.4172     2.2818     2.4167     5.0978     5.1587     5.0471 
   C  37    4.0525     2.9334     3.0642     5.7592     5.8167     5.7113 
   C  38    2.9505     1.8940     2.3312     4.8616     4.7736     4.7553 
   N  39    4.6517     3.5771     3.7973     6.4700     6.4651     6.4029 
   C  40    4.2617     3.1211     3.1455     5.8678     5.9872     5.8432 
   C  41    3.2554     2.3378     2.9512     5.3555     5.1353     5.2061 
   C  42    2.2767     1.2075     1.7740     4.1940     4.0869     4.0748 
   C  43    5.2922     4.1952     4.3203     7.0295     7.0828     6.9858 
   C  44    4.8049     3.8410     4.2712     6.8340     6.6789     6.7148 
   C  45    4.8432     3.7390     3.8648     6.5704     6.6256     6.5256 
   C  46    2.9934     2.2805     3.1108     5.2604     4.8854     5.0575 
   C  47    3.9456     3.0063     3.5277     6.0159     5.8237     5.8800 
   C  48    1.8831     1.0924     2.0284     4.0718     3.7681     3.8832 
   C  49    5.4667     4.3476     4.3937     7.1204     7.2272     7.0966 
   C  50    4.9607     3.9449     4.2767     6.9011     6.8142     6.8063 
   C  51    3.5049     2.9167     3.7927     5.8452     5.3754     5.6140 
   N  52    2.3286     1.7483     2.7156     4.6487     4.2150     4.4221 
   C  53    4.3458     3.5133     4.1409     6.5318     6.2391     6.3634 
   C  54    5.9973     4.8894     4.9536     7.6796     7.7734     7.6528 
   C  55    4.1532     3.4754     4.2561     6.4540     6.0351     6.2424 
   O  56    5.0291     4.1655     4.7242     7.1840     6.9215     7.0284 
   C  57    6.5251     5.3993     5.3853     8.1208     8.2717     8.1163 
   C  58    5.4708     4.6892     5.3233     7.7041     7.3620     7.5228 
   H  59    0.9643     1.7944     2.0233     1.4653     1.1085     1.1726 
   H  60    2.6814     3.4535     3.3066     0.6402     1.0438     0.5791 
   H  61    3.5909     2.5170     2.8265     5.4434     5.4036     5.3584 
   H  62    5.1184     3.9732     3.9230     6.6583     6.8278     6.6559 

              C  13      C  14      C  15      C  16      N  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.1658     0.0000 
   C  15    1.1629     2.0237     0.0000 
   C  16    2.9813     2.9706     2.2648     0.0000 
   N  17    1.8979     2.2069     1.0980     1.1698     0.0000 
   C  18    3.3699     2.2532     3.8756     3.4116     3.4218     0.0000 
   C  19    2.7006     1.5467     3.5234     3.8208     3.4335     1.2309 
   C  20    0.6794     1.3388     1.7851     3.6469     2.5769     3.5793 
   N  21    0.6747     1.7808     0.6586     2.8393     1.6753     3.8841 
   C  22    1.3596     0.6793     2.4408     3.6419     2.8172     2.5612 
   C  23    3.2490     3.4468     2.3299     0.6813     1.3517     4.0849 
   C  24    3.4979     3.3004     2.8920     0.6685     1.7952     3.2846 
   N  25    2.2759     2.7979     1.2085     1.3632     0.6682     4.0835 
   C  26    4.0031     2.8876     4.4734     3.7975     3.9475     0.6348 
   C  27    1.1827     1.1681     2.3456     3.9389     2.9712     3.2328 
   O  28    2.0113     1.1619     3.0795     4.0878     3.3687     2.3671 
   C  29    2.9316     3.3571     1.8769     1.1760     1.1503     4.3716 
   C  30    3.9179     4.0868     2.9783     1.1698     2.0207     4.5279 
   C  31    4.1218     3.9589     3.4331     1.1710     2.3405     3.8183 
   C  32    4.3315     3.2809     4.6496     3.6383     3.9833     1.1180 
   C  33    2.3906     1.3155     3.3389     3.9718     3.4235     1.7687 
   O  34    3.4076     3.9563     2.2767     1.7842     1.7692     5.0440 
   C  35    4.3256     4.3331     3.4847     1.3728     2.4474     4.4338 
   C  36    3.3340     4.0601     2.1711     2.3311     2.0030     5.4067 
   C  37    3.9229     4.7026     2.7669     2.9234     2.6672     6.0673 
   C  38    2.7751     3.6115     1.6283     2.4309     1.7707     5.1765 
   N  39    4.4451     5.3126     3.3199     3.6717     3.3641     6.7806 
   C  40    4.1697     4.9027     3.0081     2.9375     2.8088     6.1717 
   C  41    2.9413     3.9204     1.8985     3.1039     2.3381     5.6719 
   C  42    2.1607     2.9335     0.9978     2.0178     1.1451     4.5098 
   C  43    5.1061     5.9495     3.9723     4.1209     3.9417     7.3363 
   C  44    4.4827     5.4704     3.4471     4.2539     3.7437     7.1494 
   C  45    4.6745     5.4984     3.5324     3.6815     3.4815     6.8776 
   C  46    2.5621     3.6406     1.6999     3.3906     2.4405     5.5747 
   C  47    3.6231     4.6106     2.5883     3.5944     2.9555     6.3321 
   C  48    1.6068     2.5476     0.5304     2.4360     1.3419     4.3869 
   C  49    5.3138     6.1179     4.1673     4.1472     4.0591     7.4236 
   C  50    4.6831     5.6265     3.6063     4.1998     3.7937     7.2146 
   C  51    2.9904     4.1251     2.2950     4.0809     3.1171     6.1565 
   N  52    1.8752     2.9667     1.1041     3.1054     2.0290     4.9602 
   C  53    3.9375     5.0011     3.0132     4.2510     3.5346     6.8481 
   C  54    5.8197     6.6523     4.6834     4.7031     4.6129     7.9830 
   C  55    3.6629     4.7850     2.8922     4.4647     3.6032     6.7677 
   O  56    4.6277     5.6865     3.6892     4.7742     4.1469     7.5004 
   C  57    6.3740     7.1743     5.2285     5.0831     5.0912     8.4194 
   C  58    5.0124     6.1153     4.1634     5.4095     4.7207     8.0200 
   H  59    1.6181     0.6014     2.2108     2.6300     2.0848     1.7562 
   H  60    3.2873     2.1283     3.9339     3.7456     3.6152     0.5036 
   H  61    3.4094     4.2507     2.2685     2.8075     2.3348     5.7564 
   H  62    5.0243     5.7570     3.8638     3.6373     3.6394     6.9572 

              C  19      C  20      N  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.7011     0.0000 
   N  21    3.3275     1.1810     0.0000 
   C  22    1.5565     1.1658     2.0343     0.0000 
   C  23    4.4336     3.9283     2.9682     4.0967     0.0000 
   C  24    3.9016     4.1416     3.4331     3.9796     1.1452     0.0000 
   N  25    4.0896     2.9418     1.8665     3.3660     1.1860     2.0309 
   C  26    1.7485     4.2110     4.5080     3.1739     4.4785     3.5719 
   C  27    2.2114     0.6778     1.8018     0.6732     4.3092     4.3573 
   O  28    1.1891     1.7584     2.6860     0.6517     4.5953     4.3499 
   C  29    4.5378     3.6024     2.5353     3.9599     0.6890     1.7751 
   C  30    4.9903     4.5972     3.6240     4.7448     0.6690     1.3105 
   C  31    4.5190     4.7751     4.0095     4.6382     1.3365     0.6586 
   C  32    2.3350     4.6197     4.7723     3.6567     4.3136     3.3070 
   C  33    0.5536     2.2798     3.0500     1.1140     4.5412     4.1386 
   O  34    5.1908     4.0569     2.9220     4.5307     1.1658     2.3110 
   C  35    5.0512     4.9987     4.1089     5.0079     1.1727     1.1592 
   C  36    5.4132     3.9368     2.7602     4.5711     1.7786     2.9128 
   C  37    6.0735     4.4970     3.3161     5.1938     2.3175     3.4627 
   C  38    5.0435     3.3430     2.1622     4.0675     2.0237     3.0754 
   N  39    6.7303     4.9690     3.8023     5.7604     3.0624     4.2069 
   C  40    6.2368     4.7598     3.5794     5.4160     2.2976     3.4339 
   C  41    5.4178     3.4149     2.2755     4.2904     2.7110     3.7550 
   C  42    4.3562     2.7711     1.6030     3.4122     1.7873     2.6856 
   C  43    7.3426     5.6367     4.4677     6.4127     3.4741     4.6017 
   C  44    6.9587     4.9205     3.8116     5.8369     3.7011     4.8396 
   C  45    6.8844     5.2193     4.0446     5.9708     3.0444     4.1800 
   C  46    5.1775     2.9413     1.8891     3.9204     3.1106     4.0581 
   C  47    6.1053     4.0745     2.9534     4.9759     3.1136     4.2187 
   C  48    4.0535     2.1608     0.9799     2.9335     2.3495     3.0953 
   C  49    7.4808     5.8628     4.6872     6.6024     3.4844     4.5919 
   C  50    7.0882     5.1544     4.0194     6.0267     3.6112     4.7562 
   C  51    5.6718     3.2505     2.3444     4.3207     3.7893     4.7483 
   N  52    4.5090     2.2671     1.2034     3.2331     2.9596     3.7692 
   C  53    6.5282     4.3028     3.2639     5.2962     3.7916     4.8852 
   C  54    8.0294     6.3504     5.1818     7.1231     4.0375     5.1372 
   C  55    6.3302     3.9376     3.0073     5.0011     4.0868     5.1219 
   O  56    7.2094     4.9890     3.9539     5.9865     4.2611     5.3851 
   C  57    8.5213     6.9178     5.7444     7.6632     4.4061     5.4676 
   C  58    7.6547     5.3042     4.3483     6.3589     4.9161     6.0311 
   H  59    1.3611     1.9157     2.1361     1.2006     3.1822     2.8653 
   H  60    0.8245     3.4025     3.8572     2.3083     4.4055     3.6832 
   H  61    5.6703     3.9621     2.7841     4.7085     2.2843     3.4087 
   H  62    7.0726     5.6067     4.4257     6.2739     2.9662     4.0582 

              N  25      C  26      C  27      O  28      C  29      C  30
              ------------------------------------------------------------------
   N  25    0.0000 
   C  26    4.5979     0.0000 
   C  27    3.4273     3.8470     0.0000 
   O  28    3.9511     2.9276     1.1413     0.0000 
   C  29    0.6690     4.8299     4.0670     4.5187     0.0000 
   C  30    1.7982     4.8604     4.9742     5.2253     1.1860     0.0000 
   C  31    2.4407     4.0377     5.0098     5.0047     2.0254     1.1450 
   C  32    4.6025     0.6575     4.3234     3.4851     4.7446     4.6168 
   C  33    4.0537     2.3017     1.7281     0.6442     4.5619     5.1362 
   O  34    1.1647     5.4986     4.5753     5.1128     0.6725     1.3544 
   C  35    2.3586     4.6869     5.3107     5.4311     1.8031     0.6657 
   C  36    1.3349     5.9035     4.5166     5.1880     1.1552     2.0237 
   C  37    1.9992     6.5580     5.1014     5.8190     1.7625     2.4207 
   C  38    1.1552     5.7153     3.9505     4.7019     1.3349     2.4336 
   N  39    2.6982     7.2834     5.6041     6.3988     2.5085     3.1258 
   C  40    2.1473     6.6423     5.3515     6.0328     1.8142     2.3106 
   C  41    1.7848     6.2362     4.0674     4.9396     2.0223     3.1038 
   C  42    0.6548     5.0606     3.3434     4.0387     1.1546     2.3405 
   C  43    3.2737     7.8178     6.2691     7.0477     2.9955     3.4213 
   C  44    3.1086     7.6898     5.5853     6.4872     3.0788     3.8592 
   C  45    2.8135     7.3619     5.8435     6.6028     2.5449     3.0346 
   C  46    2.0275     6.1684     3.6133     4.5714     2.4339     3.5873 
   C  47    2.3518     6.8859     4.7348     5.6260     2.4451     3.3944 
   C  48    1.1636     4.9768     2.7732     3.5791     1.7797     2.9518 
   C  49    3.3945     7.8874     6.4850     7.2311     3.0577     3.3686 
   C  50    3.1394     7.7372     5.8105     6.6738     3.0264     3.7045 
   C  51    2.7178     6.7624     3.9275     4.9629     3.1075     4.2436 
   N  52    1.7860     5.5658     2.9347     3.8841     2.3366     3.5226 
   C  53    2.9680     7.4208     4.9783     5.9473     3.1166     4.0817 
   C  54    3.9470     8.4473     6.9832     7.7563     3.6177     3.8974 
   C  55    3.1200     7.3639     4.6147     5.6452     3.3982     4.4604 
   O  56    3.5483     8.0641     5.6652     6.6376     3.6108     4.4704 
   C  57    4.4317     8.8617     7.5436     8.2909     4.0486     4.1887 
   C  58    4.1486     8.5984     5.9815     7.0052     4.2562     5.1432 
   H  59    2.7337     2.3872     1.7626     1.4847     3.2103     3.7866 
   H  60    4.2833     0.9255     2.9789     2.0099     4.6321     4.8886 
   H  61    1.6797     6.2774     4.5802     5.3434     1.6366     2.5406 
   H  62    2.9860     7.4037     6.2051     6.8899     2.5861     2.8195 

              C  31      C  32      C  33      O  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    3.6928     0.0000 
   C  33    4.7781     2.8809     0.0000 
   O  34    2.4172     5.3989     5.1925     0.0000 
   C  35    0.6784     4.3626     5.2647     2.0197     0.0000 
   C  36    3.0718     5.8626     5.3478     0.6694     2.6890     0.0000 
   C  37    3.5363     6.5013     5.9980     1.1517     3.0658     0.6642 
   C  38    3.3602     5.7482     4.9214     1.1629     3.0891     0.6690 
   N  39    4.2566     7.2409     6.6215     1.8975     3.7535     1.3809 
   C  40    3.4474     6.5542     6.1856     1.1561     2.9331     0.8450 
   C  41    4.0475     6.3149     5.2343     1.7893     3.7639     1.1734 
   C  42    3.0814     5.1236     4.2399     1.3519     2.9460     1.1733 
   C  43    4.5663     7.7382     7.2531     2.3408     4.0018     1.9388 
   C  44    4.9630     7.7110     6.7849     2.5505     4.5070     1.9274 
   C  45    4.1770     7.2894     6.7996     1.8977     3.6382     1.4786 
   C  46    4.4323     6.3173     4.9327     2.3451     4.2301     1.7919 
   C  47    4.4306     6.9382     5.9246     2.0401     4.0594     1.3709 
   C  48    3.5718     5.1266     3.8614     2.0311     3.5222     1.7919 
   C  49    4.5098     7.7810     7.4129     2.3893     3.9187     2.0685 
   C  50    4.8299     7.7256     6.9417     2.4462     4.3368     1.8748 
   C  51    5.1159     6.9426     5.3808     2.9614     4.8940     2.3574 
   N  52    4.2230     5.7535     4.2511     2.4413     4.1249     2.0311 
   C  53    5.1135     7.5101     6.3012     2.7274     4.7466     2.0582 
   C  54    5.0329     8.3385     7.9522     2.9491     4.4262     2.6164 
   C  55    5.4232     7.5121     6.0530     3.1204     5.1242     2.4638 
   O  56    5.5526     8.1301     6.9889     3.1361     5.1262     2.4849 
   C  57    5.2999     8.7197     8.4653     3.3762     4.6632     3.1175 
   C  58    6.2174     8.6954     7.3982     3.8034     5.8007     3.1460 
   H  59    3.5201     2.7254     1.3615     3.8514     3.9552     4.0532 
   H  60    4.2449     1.5338     1.3781     5.3027     4.8405     5.6173 
   H  61    3.5875     6.2730     5.5589     1.1866     3.2054     0.5182 
   H  62    3.9582     7.2755     7.0347     1.9137     3.3627     1.7028 

              C  37      C  38      N  39      C  40      C  41      C  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    1.1540     0.0000 
   N  39    0.7483     1.7013     0.0000 
   C  40    0.3229     1.4260     0.8212     0.0000 
   C  41    1.3416     0.6874     1.5884     1.6631     0.0000 
   C  42    1.7815     0.6873     2.3821     2.0123     1.1931     0.0000 
   C  43    1.2745     2.3458     0.6696     1.1847     2.2561     3.0161 
   C  44    1.4414     1.9746     0.8461     1.6194     1.5513     2.6422 
   C  45    0.8143     1.9041     0.3404     0.7468     1.8800     2.5665 
   C  46    2.0208     1.1823     2.2148     2.3421     0.6793     1.3729 
   C  47    1.1770     1.1966     1.0796     1.4759     0.6903     1.8253 
   C  48    2.3362     1.1822     2.8384     2.6017     1.3729     0.6793 
   C  49    1.4154     2.5400     0.9345     1.2538     2.5163     3.1923 
   C  50    1.2977     2.0522     0.5865     1.4068     1.7441     2.7374 
   C  51    2.4423     1.8131     2.4377     2.7625     1.1840     2.0633 
   N  52    2.4313     1.3621     2.7697     2.7362     1.1823     1.1822 
   C  53    1.8113     1.8253     1.4906     2.0828     1.1965     2.3896 
   C  54    1.9567     3.0556     1.3817     1.8120     2.9622     3.7206 
   C  55    2.3590     2.0633     2.1457     2.6566     1.3759     2.4843 
   O  56    2.0742     2.3931     1.5166     2.2773     1.8287     3.0090 
   C  57    2.4725     3.6010     1.9582     2.2846     3.5453     4.2523 
   C  58    2.7524     2.9988     2.1794     2.9535     2.3827     3.5758 
   H  59    4.7128     3.6872     5.3702     4.8796     4.0868     3.0001 
   H  60    6.2813     5.3333     6.9769     6.4076     5.7847     4.6535 
   H  61    0.5694     0.6415     1.0628     0.8823     0.7937     1.3193 
   H  62    1.1119     2.2645     0.9630     0.8580     2.3872     2.8693 

              C  43      C  44      C  45      C  46      C  47      C  48
              ------------------------------------------------------------------
   C  43    0.0000 
   C  44    1.1896     0.0000 
   C  45    0.4602     1.1343     0.0000 
   C  46    2.8706     1.9934     2.5250     0.0000 
   C  47    1.7075     0.8617     1.4127     1.1840     0.0000 
   C  48    3.4996     2.9238     3.0706     1.1931     2.0633     0.0000 
   C  49    0.3266     1.5162     0.6441     3.1493     2.0033     3.7118 
   C  50    0.8045     0.3863     0.8073     2.2648     1.0857     3.0952 
   C  51    3.0386     1.9710     2.7736     0.6903     1.3621     1.8253 
   N  52    3.4380     2.6536     3.0533     0.6874     1.8131     0.6873 
   C  53    1.9826     0.8232     1.8255     1.3759     0.6873     2.4843 
   C  54    0.7141     1.7365     1.1541     3.5615     2.3843     4.2134 
   C  55    2.6610     1.4983     2.4847     1.1965     1.1822     2.3896 
   O  56    1.7867     0.6705     1.7971     2.0662     1.1965     3.1590 
   C  57    1.2892     2.3232     1.7002     4.1529     2.9782     4.7707 
   C  58    2.3680     1.3380     2.4410     2.4776     1.8151     3.6398 
   H  59    5.9815     5.6175     5.5234     3.8994     4.7699     2.7392 
   H  60    7.5554     7.2937     7.0953     5.6289     6.4590     4.4584 
   H  61    1.7044     1.4521     1.2653     1.4680     0.8540     1.8071 
   H  62    0.7156     1.7507     0.6284     3.0564     2.0045     3.4461 

              C  49      C  50      C  51      N  52      C  53      C  54
              ------------------------------------------------------------------
   C  49    0.0000 
   C  50    1.1310     0.0000 
   C  51    3.3472     2.3160     0.0000 
   N  52    3.6936     2.8977     1.1966     0.0000 
   C  53    2.3067     1.1988     1.1822     2.0633     0.0000 
   C  54    0.5600     1.3660     3.6775     4.1444     2.5594     0.0000 
   C  55    2.9845     1.8773     0.6873     1.8253     0.6793     3.2342 
   O  56    2.1067     1.0049     1.8130     2.7536     0.6903     2.2129 
   C  57    1.0611     1.9581     4.2720     4.7273     3.1463     0.5955 
   C  58    2.6730     1.6347     2.0542     3.1493     1.1862     2.6781 
   H  59    6.1214     5.7357     4.4442     3.2549     5.2235     6.6691 
   H  60    7.6613     7.3839     6.1769     4.9879     6.9400     8.2185 
   H  61    1.9049     1.4599     1.9461     1.8626     1.5412     2.4149 
   H  62    0.5567     1.3986     3.3648     3.5259     2.4529     1.0801 

              C  55      O  56      C  57      C  58      H  59      H  60
              ------------------------------------------------------------------
   C  55    0.0000 
   O  56    1.1840     0.0000 
   C  57    3.8180     2.7633     0.0000 
   C  58    1.3669     0.6784     3.1748     0.0000 
   H  59    5.0782     5.8967     7.1642     6.3721     0.0000 
   H  60    6.8107     7.6063     8.6757     8.0971     1.7331     0.0000 
   H  61    1.9749     1.9775     2.9647     2.6329     4.3112     5.9346 
   H  62    3.1079     2.4024     1.4625     3.0262     5.7194     7.2141 

              H  61      H  62
              ----------------------
   H  61    0.0000 
   H  62    1.6689     0.0000 



ATOMIC CHARGES
   C   1    0.1992614621
   C   2    0.0671418183
   C   3    0.0213199420
   O   4   -0.4574028155
   N   5   -0.2748451791
   C   6    0.0106956505
   C   7    0.0201179261
   C   8    0.0198929205
   C   9    0.2441250464
   C  10    0.0715314870
   C  11    0.0715670903
   C  12   -0.0153601310
   C  13    0.0813122860
   C  14    0.0381944964
   C  15    0.0986173506
   C  16    0.0592403565
   N  17   -0.1073561897
   C  18    0.0124213559
   C  19    0.0134673409
   C  20    0.0222002821
   N  21   -0.2438526489
   C  22    0.1388229438
   C  23    0.0592403565
   C  24    0.0048397677
   N  25   -0.1073561897
   C  26    0.0010822382
   C  27    0.0384440971
   O  28   -0.4714257883
   C  29    0.2441250464
   C  30    0.0048397677
   C  31    0.0001565791
   C  32    0.0000363908
   C  33    0.2524665776
   O  34   -0.4574028155
   C  35    0.0001565791
   C  36    0.1992614621
   C  37    0.0671418183
   C  38    0.0213199420
   N  39   -0.2748451791
   C  40    0.0106956505
   C  41    0.0201179261
   C  42    0.0198929205
   C  43    0.0715314870
   C  44    0.0715670903
   C  45   -0.0153601310
   C  46    0.0813122860
   C  47    0.0381944964
   C  48    0.0986173506
   C  49    0.0124213559
   C  50    0.0134673409
   C  51    0.0222002821
   N  52   -0.2438526489
   C  53    0.1388229438
   C  54    0.0010822382
   C  55    0.0384440971
   O  56   -0.4714257883
   C  57    0.0000363908
   C  58    0.2524665776
   H  59    0.0513228992
   H  60    0.0319644474
   H  61    0.0513228992
   H  62    0.0319644474


BOND ANGLES
   2    1    3   C3   C3  Car    116.795
   2    1    4   C3   C3   O3    123.112
   3    1    4  Car   C3   O3    120.092
   1    2    5   C3   C3   N3    171.838
   1    2    6   C3   C3   C3    151.781
   1    2   59   C3   C3   HC    102.992
   5    2    6   N3   C3   C3     36.381
   5    2   59   N3   C3   HC     68.847
   6    2   59   C3   C3   HC    105.227
   1    3    7   C3  Car  Car    120.092
   1    3    8   C3  Car  Car    119.842
   7    3    8  Car  Car  Car    120.065
   1    4    9   C3   O3  Car    116.270
   2    5   10   C3   N3   C3    108.449
   2    5   11   C3   N3   C3    131.274
  10    5   11   C3   N3   C3    120.277
   2    6   12   C3   C3   C3    142.974
   3    7   13  Car  Car  Car    118.884
   3    7   14  Car  Car  Car    121.874
  13    7   14  Car  Car  Car    119.242
   3    8   15  Car  Car  Car    120.483
   4    9   16   O3  Car  Car    116.270
   4    9   17   O3  Car  Nar    122.914
  16    9   17  Car  Car  Nar    120.816
   5   10   18   N3   C3   C3    138.406
   5   11   19   N3   C3   C3     95.986
   6   12   18   C3   C3   C3    108.483
   6   12   19   C3   C3   C3    127.984
   6   12   60   C3   C3   HC    156.838
  18   12   19   C3   C3   C3    123.532
  18   12   60   C3   C3   HC     48.355
  19   12   60   C3   C3   HC     75.177
   7   13   20  Car  Car  Car    118.884
   7   13   21  Car  Car  Nar    119.699
  20   13   21  Car  Car  Nar    121.417
   7   14   22  Car  Car  Car    121.874
   8   15   21  Car  Car  Nar    119.451
   9   16   23  Car  Car  Car    120.065
   9   16   24  Car  Car  Car    123.852
  23   16   24  Car  Car  Car    116.083
   9   17   25  Car  Nar  Nar    120.501
  10   18   26   C3   C3   C3    151.627
  10   18   12   C3   C3   C3     40.915
  12   18   26   C3   C3   C3    167.459
  11   19   12   C3   C3   C3     87.949
  13   20   27  Car  Car  Car    121.258
  13   21   15  Car  Nar  Car    121.417
  14   22   28  Car  Car   O3    121.593
  14   22   27  Car  Car  Car    119.459
  27   22   28  Car  Car   O3    118.949
  16   23   29  Car  Car  Car    118.238
  16   23   30  Car  Car  Car    120.065
  29   23   30  Car  Car  Car    121.697
  16   24   31  Car  Car  Car    123.852
  17   25   29  Nar  Nar  Car    118.682
  18   26   32   C3   C3   C3    119.778
  20   27   22  Car  Car  Car    119.283
  22   28   33  Car   O3   C3    118.551
  23   29   34  Car  Car   O3    117.803
  23   29   25  Car  Car  Nar    121.697
  25   29   34  Nar  Car   O3    120.501
  23   30   35  Car  Car  Car    122.952
  24   31   35  Car  Car  Car    120.216
  29   34   36  Car   O3   C3    118.843
  30   35   31  Car  Car  Car    116.831
  34   36   37   O3   C3   C3    119.455
  34   36   38   O3   C3  Car    120.657
  37   36   38   C3   C3  Car    119.888
  36   37   39   C3   C3   N3    155.664
  36   37   40   C3   C3   C3    113.131
  36   37   61   C3   C3   HC     48.932
  39   37   40   N3   C3   C3     91.205
  39   37   61   N3   C3   HC    106.732
  40   37   61   C3   C3   HC    162.063
  36   38   41   C3  Car  Car    119.780
  36   38   42   C3  Car  Car    119.784
  41   38   42  Car  Car  Car    120.436
  37   39   43   C3   N3   C3    127.932
  37   39   44   C3   N3   C3    129.285
  43   39   44   C3   N3   C3    102.783
  37   40   45   C3   C3   C3     90.133
  38   41   46  Car  Car  Car    119.780
  38   41   47  Car  Car  Car    120.580
  46   41   47  Car  Car  Car    119.640
  38   42   48  Car  Car  Car    119.784
  39   43   49   N3   C3   C3    136.678
  39   44   50   N3   C3   C3     37.131
  40   45   49   C3   C3   C3    128.543
  40   45   50   C3   C3   C3    129.670
  40   45   62   C3   C3   HC     76.671
  49   45   50   C3   C3   C3    101.787
  49   45   62   C3   C3   HC     51.872
  50   45   62   C3   C3   HC    153.659
  41   46   51  Car  Car  Car    119.640
  41   46   52  Car  Car  Nar    119.780
  51   46   52  Car  Car  Nar    120.580
  41   47   53  Car  Car  Car    120.576
  42   48   52  Car  Car  Nar    119.784
  43   49   54   C3   C3   C3    104.200
  43   49   45   C3   C3   C3     42.594
  45   49   54   C3   C3   C3    146.794
  44   50   45   C3   C3   C3    141.145
  46   51   55  Car  Car  Car    120.576
  46   52   48  Car  Nar  Car    120.436
  47   53   56  Car  Car   O3    120.576
  47   53   55  Car  Car  Car    119.784
  55   53   56  Car  Car   O3    119.640
  49   54   57   C3   C3   C3    133.364
  51   55   53  Car  Car  Car    119.784
  53   56   58  Car   O3   C3    120.144


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


CHIRAL ATOMS
  56   53   55   51    179.974
  56   53   55   51    179.974
  56   53   55   51    179.974
  56   53   55   51    179.974
  56   53   55   51    179.974
  56   53   55   51    179.974
  56   53   55   51    179.974
  56   53   55   51    179.974
  56   53   55   51    179.974
  56   53   55   51    179.974