
 D0SG5A

275278  0  0  0  0  0  0  0  0999 V2000
   17.3903    5.0476  -14.1422 C   0  0  0  0  0
   16.7857    4.6580  -12.7991 C   0  0  0  0  0
   16.8834    3.1389  -12.5144 C   0  0  0  0  0
   18.2515    2.4850  -12.7831 C   0  0  0  0  0
   18.3546    1.7182  -13.7502 O   0  0  0  0  0
   19.3493    2.6696  -12.0132 N   0  0  0  0  0
   19.4598    3.3030  -10.7127 C   0  0  0  0  0
   19.1494    2.3387   -9.5696 C   0  0  0  0  0
   19.1365    1.1158   -9.7295 O   0  0  0  0  0
   18.9203    2.8177   -8.3151 N   0  0  0  0  0
   18.7705    4.1807   -7.7830 C   0  0  0  0  0
   19.8715    5.1518   -8.1964 C   0  0  0  0  0
   17.3764    4.7518   -8.1127 C   0  0  0  0  0
   16.8856    4.6386   -9.2445 O   0  0  0  0  0
   16.6603    5.4759   -7.2109 N   0  0  0  0  0
   16.7444    5.6099   -5.7493 C   0  0  0  0  0
   16.6149    4.2757   -4.9944 C   0  0  0  0  0
   16.4188    4.5122   -3.4912 C   0  0  0  0  0
   16.1248    3.2241   -2.7252 C   0  0  0  0  0
   16.1064    3.4806   -1.2955 N   0  0  0  0  0
   15.1777    4.2245   -0.6564 C   0  0  0  0  0
   14.0256    4.5996   -1.0679 N   0  0  0  0  0
   15.5880    4.5840    0.5735 N   0  0  0  0  0
   17.9770    6.4205   -5.3073 C   0  0  0  0  0
   19.0984    5.9080   -5.2544 O   0  0  0  0  0
   17.8924    7.7428   -5.0018 N   0  0  0  0  0
   16.7491    8.6657   -4.9303 C   0  0  0  0  0
   16.1254    8.9213   -6.3099 C   0  0  0  0  0
   15.3314   10.2332   -6.3304 C   0  0  0  0  0
   14.7458   10.5109   -7.7159 C   0  0  0  0  0
   14.0039   11.8463   -7.7409 C   0  0  0  0  0
   13.4664   12.0986   -9.0724 N   0  0  0  0  0
   15.7399    8.1814   -3.8639 C   0  0  0  0  0
   14.6434    7.7151   -4.1884 O   0  0  0  0  0
   16.0606    8.1406   -2.5377 N   0  0  0  0  0
   16.9854    8.9763   -1.7493 C   0  0  0  0  0
   18.4527    8.9757   -2.1895 C   0  0  0  0  0
   19.3151    9.3517   -1.1182 O   0  0  0  0  0
   16.4066   10.4025   -1.7325 C   0  0  0  0  0
   16.2112   11.0209   -2.7859 O   0  0  0  0  0
   16.0550   11.0276   -0.5760 N   0  0  0  0  0
   16.0021   10.5436    0.8077 C   0  0  0  0  0
   14.9228    9.4818    1.0016 C   0  0  0  0  0
   17.3838   10.1036    1.3225 C   0  0  0  0  0
   17.5883    8.9495    1.7115 O   0  0  0  0  0
   18.4432   10.9635    1.3495 N   0  0  0  0  0
   18.4983   12.4128    1.5845 C   0  0  0  0  0
   17.7202   13.3025    0.6105 C   0  0  0  0  0
   18.2185   14.7540    0.6437 C   0  0  0  0  0
   17.4400   15.6379   -0.3300 C   0  0  0  0  0
   17.9710   16.9886   -0.3176 N   0  0  0  0  0
   19.0033   17.4098   -1.0810 C   0  0  0  0  0
   19.8409   16.7186   -1.7570 N   0  0  0  0  0
   19.1101   18.7517   -1.0735 N   0  0  0  0  0
   18.0751   12.6113    3.0495 C   0  0  0  0  0
   16.8826   12.6213    3.3724 O   0  0  0  0  0
   18.9916   12.6354    4.0584 N   0  0  0  0  0
   20.4464   12.8487    4.0421 C   0  0  0  0  0
   21.2423   11.7256    3.3617 C   0  0  0  0  0
   22.7177   11.7509    3.7849 C   0  0  0  0  0
   23.5134   10.6374    3.1006 C   0  0  0  0  0
   24.9826   10.6731    3.5182 C   0  0  0  0  0
   25.7222    9.6094    2.8506 N   0  0  0  0  0
   20.7018   14.2497    3.4598 C   0  0  0  0  0
   21.0840   14.4027    2.2971 O   0  0  0  0  0
   20.3763   15.3812    4.1544 N   0  0  0  0  0
   20.4659   15.6466    5.6005 C   0  0  0  0  0
   19.5398   14.8067    6.4883 C   0  0  0  0  0
   19.3345   15.4367    7.8728 C   0  0  0  0  0
   18.4309   14.5618    8.7435 C   0  0  0  0  0
   18.2724   15.1476   10.0606 N   0  0  0  0  0
   17.3076   16.0360   10.3863 C   0  0  0  0  0
   16.5444   16.7141    9.6155 N   0  0  0  0  0
   17.1951   16.1761   11.7207 N   0  0  0  0  0
   21.9602   15.5115    5.9493 C   0  0  0  0  0
   22.4505   14.4108    6.2244 O   0  0  0  0  0
   22.8279   16.5534    5.7949 N   0  0  0  0  0
   22.5965   18.0151    5.7630 C   0  0  0  0  0
   21.7776   18.5038    4.5586 C   0  0  0  0  0
   21.9816   19.9588    4.2709 C   0  0  0  0  0
   21.2237   20.9999    4.7699 C   0  0  0  0  0
   21.7316   22.1728    4.2822 N   0  0  0  0  0
   22.8027   21.9212    3.4578 C   0  0  0  0  0
   23.6176   22.8080    2.7444 C   0  0  0  0  0
   24.6548   22.2638    1.9820 C   0  0  0  0  0
   24.8648   20.8880    1.9355 C   0  0  0  0  0
   24.0390   20.0150    2.6535 C   0  0  0  0  0
   22.9864   20.5385    3.4323 C   0  0  0  0  0
   21.9811   18.3734    7.1236 C   0  0  0  0  0
   20.7583   18.4738    7.2675 O   0  0  0  0  0
   22.7186   18.3423    8.2753 N   0  0  0  0  0
   24.1054   18.7751    8.5494 C   0  0  0  0  0
   25.2095   18.2126    7.6630 C   0  0  0  0  0
   26.5187   18.3021    8.4094 C   0  0  0  0  0
   27.1582   19.3412    8.5176 O   0  0  0  0  0
   26.9337   17.1525    9.0102 N   0  0  0  0  0
   24.0861   20.3082    8.5206 C   0  0  0  0  0
   24.0745   20.9180    7.4482 O   0  0  0  0  0
   23.9231   21.0387    9.6590 N   0  0  0  0  0
   23.8894   20.6970   11.0880 C   0  0  0  0  0
   22.8002   19.6943   11.4862 C   0  0  0  0  0
   22.5834   19.6395   12.9998 C   0  0  0  0  0
   21.6184   18.5289   13.3451 C   0  0  0  0  0
   20.4152   18.6981   13.4754 O   0  0  0  0  0
   22.1717   17.2868   13.4357 N   0  0  0  0  0
   25.2698   20.2539   11.5754 C   0  0  0  0  0
   25.7512   19.1378   11.4557 O   0  0  0  0  0
   25.9660   21.2533   12.1505 O   0  0  0  0  0
   16.3452    2.7652  -11.2065 N   0  0  0  0  0
   15.7278    1.6309  -10.7821 C   0  0  0  0  0
   15.3810    1.5993   -9.5943 O   0  0  0  0  0
   15.3993    0.4289  -11.6998 C   0  0  0  0  0
   14.3667    0.7642  -12.7919 C   0  0  0  0  0
   13.7593   -0.4673  -13.4287 C   0  0  0  0  0
   12.5926   -1.0420  -12.9087 C   0  0  0  0  0
   12.0674   -2.2046  -13.4764 C   0  0  0  0  0
   12.7020   -2.8024  -14.5644 C   0  0  0  0  0
   13.8609   -2.2370  -15.0904 C   0  0  0  0  0
   14.3862   -1.0741  -14.5277 C   0  0  0  0  0
   16.5942   -0.2426  -12.2236 N   0  0  0  0  0
   16.9174   -1.5710  -12.1434 C   0  0  0  0  0
   17.9611   -1.9664  -12.6659 O   0  0  0  0  0
   16.0086   -2.5176  -11.3471 C   0  0  0  0  0
   16.1237   -3.9076  -11.7582 N   0  0  0  0  0
   17.0469   -4.8373  -11.3866 C   0  0  0  0  0
   16.9029   -5.9943  -11.7861 O   0  0  0  0  0
   18.2441   -4.4063  -10.5300 C   0  0  0  0  0
   18.7654   -5.5290   -9.7611 N   0  0  0  0  0
   19.7426   -6.4316  -10.0477 C   0  0  0  0  0
   19.8455   -7.4014   -9.2878 O   0  0  0  0  0
   20.7495   -6.2348  -11.2012 C   0  0  0  0  0
   20.0807   -6.2585  -12.5842 C   0  0  0  0  0
   21.0336   -6.6337  -13.6984 C   0  0  0  0  0
   21.1907   -7.9733  -14.0798 C   0  0  0  0  0
   22.0785   -8.3181  -15.1004 C   0  0  0  0  0
   22.8183   -7.3291  -15.7463 C   0  0  0  0  0
   22.6734   -5.9950  -15.3704 C   0  0  0  0  0
   21.7870   -5.6486  -14.3498 C   0  0  0  0  0
   21.5900   -5.0404  -10.9441 N   0  0  0  0  0
   17.3758    5.4857  -11.8003 O   0  0  0  0  0
   17.2062    6.1085  -14.3453 H   0  0  0  0  0
   16.9618    4.4601  -14.9596 H   0  0  0  0  0
   18.4779    4.9192  -14.1419 H   0  0  0  0  0
   15.7217    4.9271  -12.8191 H   0  0  0  0  0
   16.2276    2.6786  -13.2545 H   0  0  0  0  0
   20.1038    2.0424  -12.2686 H   0  0  0  0  0
   18.8046    4.1583  -10.6734 H   0  0  0  0  0
   20.4983    3.6310  -10.6099 H   0  0  0  0  0
   18.6733    2.0645   -7.6831 H   0  0  0  0  0
   18.8492    4.0289   -6.7083 H   0  0  0  0  0
   19.7859    5.4647   -9.2396 H   0  0  0  0  0
   20.8620    4.7095   -8.0497 H   0  0  0  0  0
   19.8214    6.0767   -7.6149 H   0  0  0  0  0
   15.7701    5.7600   -7.6056 H   0  0  0  0  0
   15.8493    6.1768   -5.5069 H   0  0  0  0  0
   17.4935    3.6407   -5.1406 H   0  0  0  0  0
   15.7557    3.7201   -5.3906 H   0  0  0  0  0
   15.5916    5.2143   -3.3409 H   0  0  0  0  0
   17.3138    4.9877   -3.0710 H   0  0  0  0  0
   16.9054    2.4829   -2.9305 H   0  0  0  0  0
   15.1748    2.7846   -3.0487 H   0  0  0  0  0
   17.0349    3.6261   -0.9116 H   0  0  0  0  0
   13.8585    4.2276   -2.0034 H   0  0  0  0  0
   15.9448    3.8054    1.1126 H   0  0  0  0  0
   14.8170    5.0234    1.0685 H   0  0  0  0  0
   18.8079    8.1491   -4.8532 H   0  0  0  0  0
   17.1729    9.6129   -4.5900 H   0  0  0  0  0
   15.4681    8.0997   -6.6119 H   0  0  0  0  0
   16.9217    8.9802   -7.0633 H   0  0  0  0  0
   15.9892   11.0624   -6.0419 H   0  0  0  0  0
   14.5216   10.1924   -5.5925 H   0  0  0  0  0
   14.0636    9.6975   -7.9934 H   0  0  0  0  0
   15.5535   10.5229   -8.4587 H   0  0  0  0  0
   14.6860   12.6602   -7.4722 H   0  0  0  0  0
   13.1862   11.8418   -7.0119 H   0  0  0  0  0
   12.7854   11.3782   -9.3091 H   0  0  0  0  0
   12.9558   12.9809   -9.0671 H   0  0  0  0  0
   15.2864    7.7571   -2.0016 H   0  0  0  0  0
   16.9447    8.5463   -0.7496 H   0  0  0  0  0
   18.6437    9.6722   -3.0089 H   0  0  0  0  0
   18.7509    7.9672   -2.4907 H   0  0  0  0  0
   20.2310    9.2189   -1.4208 H   0  0  0  0  0
   15.6053   11.9166   -0.7547 H   0  0  0  0  0
   15.6963   11.4018    1.4135 H   0  0  0  0  0
   15.1314    8.5611    0.4506 H   0  0  0  0  0
   13.9498    9.8544    0.6634 H   0  0  0  0  0
   14.8339    9.2133    2.0600 H   0  0  0  0  0
   19.2641   10.4582    1.6611 H   0  0  0  0  0
   19.5478   12.6640    1.4566 H   0  0  0  0  0
   16.6502   13.3045    0.8373 H   0  0  0  0  0
   17.8532   12.9252   -0.4098 H   0  0  0  0  0
   19.2841   14.7762    0.3895 H   0  0  0  0  0
   18.1266   15.1607    1.6583 H   0  0  0  0  0
   16.3889   15.6734   -0.0207 H   0  0  0  0  0
   17.4569   15.2244   -1.3450 H   0  0  0  0  0
   17.2483   17.6977   -0.2504 H   0  0  0  0  0
   19.6381   15.7261   -1.6468 H   0  0  0  0  0
   19.1120   19.1350   -0.1368 H   0  0  0  0  0
   19.9661   19.0146   -1.5544 H   0  0  0  0  0
   18.5370   12.7025    4.9598 H   0  0  0  0  0
   20.7519   12.8416    5.0873 H   0  0  0  0  0
   21.2026   11.7953    2.2719 H   0  0  0  0  0
   20.8101   10.7551    3.6363 H   0  0  0  0  0
   22.7903   11.6346    4.8732 H   0  0  0  0  0
   23.1597   12.7223    3.5331 H   0  0  0  0  0
   23.4351   10.7485    2.0117 H   0  0  0  0  0
   23.0754    9.6649    3.3584 H   0  0  0  0  0
   25.0724   10.5529    4.6034 H   0  0  0  0  0
   25.4263   11.6384    3.2517 H   0  0  0  0  0
   25.3475    8.7024    3.1257 H   0  0  0  0  0
   26.6927    9.6238    3.1618 H   0  0  0  0  0
   20.5564   16.1874    3.5664 H   0  0  0  0  0
   20.1446   16.6787    5.7125 H   0  0  0  0  0
   19.9304   13.7988    6.6445 H   0  0  0  0  0
   18.5610   14.7126    6.0031 H   0  0  0  0  0
   18.8948   16.4346    7.7622 H   0  0  0  0  0
   20.3032   15.5704    8.3700 H   0  0  0  0  0
   18.8907   13.5730    8.8584 H   0  0  0  0  0
   17.4566   14.4008    8.2672 H   0  0  0  0  0
   18.4097   14.4762   10.8094 H   0  0  0  0  0
   16.7666   16.5107    8.6420 H   0  0  0  0  0
   18.0789   16.4137   12.1562 H   0  0  0  0  0
   16.5270   16.9187   11.9117 H   0  0  0  0  0
   23.7798   16.2619    5.9718 H   0  0  0  0  0
   23.5846   18.4676    5.6885 H   0  0  0  0  0
   20.7040   18.3439    4.6921 H   0  0  0  0  0
   22.0639   17.9309    3.6674 H   0  0  0  0  0
   20.3729   21.0049    5.4397 H   0  0  0  0  0
   21.3780   23.0950    4.4957 H   0  0  0  0  0
   23.4580   23.8805    2.7809 H   0  0  0  0  0
   25.3079   22.9263    1.4185 H   0  0  0  0  0
   25.6780   20.4864    1.3360 H   0  0  0  0  0
   24.2137   18.9448    2.6041 H   0  0  0  0  0
   22.0809   18.5313    9.0414 H   0  0  0  0  0
   24.2995   18.4290    9.5628 H   0  0  0  0  0
   25.3429   18.7574    6.7238 H   0  0  0  0  0
   25.0201   17.1626    7.4226 H   0  0  0  0  0
   26.3540   16.3308    9.1073 H   0  0  0  0  0
   27.7626   17.2155    9.5892 H   0  0  0  0  0
   23.9376   22.0313    9.4470 H   0  0  0  0  0
   23.6557   21.6449   11.5908 H   0  0  0  0  0
   23.0441   18.6855   11.1439 H   0  0  0  0  0
   21.8543   19.9635   10.9990 H   0  0  0  0  0
   22.1794   20.5864   13.3745 H   0  0  0  0  0
   23.5251   19.4589   13.5306 H   0  0  0  0  0
   23.1687   17.1310   13.4874 H   0  0  0  0  0
   21.5587   16.5312   13.7166 H   0  0  0  0  0
   26.8588   20.8823   12.3180 H   0  0  0  0  0
   16.5136    3.4077  -10.4317 H   0  0  0  0  0
   14.9124   -0.2723  -11.0127 H   0  0  0  0  0
   14.8040    1.3591  -13.5976 H   0  0  0  0  0
   13.5649    1.3843  -12.3705 H   0  0  0  0  0
   12.0854   -0.5930  -12.0576 H   0  0  0  0  0
   11.1606   -2.6462  -13.0706 H   0  0  0  0  0
   12.2918   -3.7073  -15.0058 H   0  0  0  0  0
   14.3585   -2.7012  -15.9388 H   0  0  0  0  0
   15.2987   -0.6523  -14.9471 H   0  0  0  0  0
   17.2622    0.2798  -12.7872 H   0  0  0  0  0
   14.9592   -2.2687  -11.5020 H   0  0  0  0  0
   16.2434   -2.4205  -10.2842 H   0  0  0  0  0
   15.4333   -4.2616  -12.4102 H   0  0  0  0  0
   17.9380   -3.6611   -9.7934 H   0  0  0  0  0
   19.0067   -3.9788  -11.1775 H   0  0  0  0  0
   18.1666   -5.8749   -9.0220 H   0  0  0  0  0
   21.4263   -7.0983  -11.1394 H   0  0  0  0  0
   19.6263   -5.2924  -12.8295 H   0  0  0  0  0
   19.2520   -6.9784  -12.5835 H   0  0  0  0  0
   20.6218   -8.7558  -13.5825 H   0  0  0  0  0
   22.1936   -9.3591  -15.3895 H   0  0  0  0  0
   23.5103   -7.5977  -16.5394 H   0  0  0  0  0
   23.2528   -5.2220  -15.8675 H   0  0  0  0  0
   21.6901   -4.6053  -14.0566 H   0  0  0  0  0
   21.0118   -4.2065  -10.9011 H   0  0  0  0  0
   22.0120   -5.1449  -10.0211 H   0  0  0  0  0
   16.8982    5.3385  -10.9573 H   0  0  0  0  0
  1  2  1  0  0  0
  1141  1  0  0  0
  1142  1  0  0  0
  1143  1  0  0  0
  2140  1  0  0  0
  2  3  1  0  0  0
  2144  1  0  0  0
  3109  1  0  0  0
  3  4  1  0  0  0
  3145  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6146  1  0  0  0
  7  8  1  0  0  0
  7147  1  0  0  0
  7148  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10149  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 11150  1  0  0  0
 12151  1  0  0  0
 12152  1  0  0  0
 12153  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15154  1  0  0  0
 16 24  1  0  0  0
 16 17  1  0  0  0
 16155  1  0  0  0
 17 18  1  0  0  0
 17156  1  0  0  0
 17157  1  0  0  0
 18 19  1  0  0  0
 18158  1  0  0  0
 18159  1  0  0  0
 19 20  1  0  0  0
 19160  1  0  0  0
 19161  1  0  0  0
 20 21  1  0  0  0
 20162  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 22163  1  0  0  0
 23164  1  0  0  0
 23165  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26166  1  0  0  0
 27 33  1  0  0  0
 27 28  1  0  0  0
 27167  1  0  0  0
 28 29  1  0  0  0
 28168  1  0  0  0
 28169  1  0  0  0
 29 30  1  0  0  0
 29170  1  0  0  0
 29171  1  0  0  0
 30 31  1  0  0  0
 30172  1  0  0  0
 30173  1  0  0  0
 31 32  1  0  0  0
 31174  1  0  0  0
 31175  1  0  0  0
 32176  1  0  0  0
 32177  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 36  1  0  0  0
 35178  1  0  0  0
 36 39  1  0  0  0
 36 37  1  0  0  0
 36179  1  0  0  0
 37 38  1  0  0  0
 37180  1  0  0  0
 37181  1  0  0  0
 38182  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41 42  1  0  0  0
 41183  1  0  0  0
 42 44  1  0  0  0
 42 43  1  0  0  0
 42184  1  0  0  0
 43185  1  0  0  0
 43186  1  0  0  0
 43187  1  0  0  0
 44 46  1  0  0  0
 44 45  2  0  0  0
 46 47  1  0  0  0
 46188  1  0  0  0
 47 55  1  0  0  0
 47 48  1  0  0  0
 47189  1  0  0  0
 48 49  1  0  0  0
 48190  1  0  0  0
 48191  1  0  0  0
 49 50  1  0  0  0
 49192  1  0  0  0
 49193  1  0  0  0
 50 51  1  0  0  0
 50194  1  0  0  0
 50195  1  0  0  0
 51 52  1  0  0  0
 51196  1  0  0  0
 52 54  1  0  0  0
 52 53  2  0  0  0
 53197  1  0  0  0
 54198  1  0  0  0
 54199  1  0  0  0
 55 57  1  0  0  0
 55 56  2  0  0  0
 57 58  1  0  0  0
 57200  1  0  0  0
 58 64  1  0  0  0
 58 59  1  0  0  0
 58201  1  0  0  0
 59 60  1  0  0  0
 59202  1  0  0  0
 59203  1  0  0  0
 60 61  1  0  0  0
 60204  1  0  0  0
 60205  1  0  0  0
 61 62  1  0  0  0
 61206  1  0  0  0
 61207  1  0  0  0
 62 63  1  0  0  0
 62208  1  0  0  0
 62209  1  0  0  0
 63210  1  0  0  0
 63211  1  0  0  0
 64 66  1  0  0  0
 64 65  2  0  0  0
 66 67  1  0  0  0
 66212  1  0  0  0
 67 75  1  0  0  0
 67 68  1  0  0  0
 67213  1  0  0  0
 68 69  1  0  0  0
 68214  1  0  0  0
 68215  1  0  0  0
 69 70  1  0  0  0
 69216  1  0  0  0
 69217  1  0  0  0
 70 71  1  0  0  0
 70218  1  0  0  0
 70219  1  0  0  0
 71 72  1  0  0  0
 71220  1  0  0  0
 72 74  1  0  0  0
 72 73  2  0  0  0
 73221  1  0  0  0
 74222  1  0  0  0
 74223  1  0  0  0
 75 77  1  0  0  0
 75 76  2  0  0  0
 77 78  1  0  0  0
 77224  1  0  0  0
 78 89  1  0  0  0
 78 79  1  0  0  0
 78225  1  0  0  0
 79 80  1  0  0  0
 79226  1  0  0  0
 79227  1  0  0  0
 80 88  1  0  0  0
 80 81  2  0  0  0
 81 82  1  0  0  0
 81228  1  0  0  0
 82 83  1  0  0  0
 82229  1  0  0  0
 83 88  1  0  0  0
 83 84  2  0  0  0
 84 85  1  0  0  0
 84230  1  0  0  0
 85 86  2  0  0  0
 85231  1  0  0  0
 86 87  1  0  0  0
 86232  1  0  0  0
 87 88  2  0  0  0
 87233  1  0  0  0
 89 91  1  0  0  0
 89 90  2  0  0  0
 91 92  1  0  0  0
 91234  1  0  0  0
 92 97  1  0  0  0
 92 93  1  0  0  0
 92235  1  0  0  0
 93 94  1  0  0  0
 93236  1  0  0  0
 93237  1  0  0  0
 94 96  1  0  0  0
 94 95  2  0  0  0
 96238  1  0  0  0
 96239  1  0  0  0
 97 99  1  0  0  0
 97 98  2  0  0  0
 99100  1  0  0  0
 99240  1  0  0  0
100106  1  0  0  0
100101  1  0  0  0
100241  1  0  0  0
101102  1  0  0  0
101242  1  0  0  0
101243  1  0  0  0
102103  1  0  0  0
102244  1  0  0  0
102245  1  0  0  0
103105  1  0  0  0
103104  2  0  0  0
105246  1  0  0  0
105247  1  0  0  0
106108  1  0  0  0
106107  2  0  0  0
108248  1  0  0  0
109110  1  0  0  0
109249  1  0  0  0
110112  1  0  0  0
110111  2  0  0  0
112120  1  0  0  0
112113  1  0  0  0
112250  1  0  0  0
113114  1  0  0  0
113251  1  0  0  0
113252  1  0  0  0
114115  2  0  0  0
114119  1  0  0  0
115116  1  0  0  0
115253  1  0  0  0
116117  2  0  0  0
116254  1  0  0  0
117118  1  0  0  0
117255  1  0  0  0
118119  2  0  0  0
118256  1  0  0  0
119257  1  0  0  0
120121  1  0  0  0
120258  1  0  0  0
121123  1  0  0  0
121122  2  0  0  0
123124  1  0  0  0
123259  1  0  0  0
123260  1  0  0  0
124125  1  0  0  0
124261  1  0  0  0
125127  1  0  0  0
125126  2  0  0  0
127128  1  0  0  0
127262  1  0  0  0
127263  1  0  0  0
128129  1  0  0  0
128264  1  0  0  0
129131  1  0  0  0
129130  2  0  0  0
131139  1  0  0  0
131132  1  0  0  0
131265  1  0  0  0
132133  1  0  0  0
132266  1  0  0  0
132267  1  0  0  0
133134  2  0  0  0
133138  1  0  0  0
134135  1  0  0  0
134268  1  0  0  0
135136  2  0  0  0
135269  1  0  0  0
136137  1  0  0  0
136270  1  0  0  0
137138  2  0  0  0
137271  1  0  0  0
138272  1  0  0  0
139273  1  0  0  0
139274  1  0  0  0
140275  1  0  0  0
M  END

>  <Chemical Name>
D0SG5A

>  <PubChem CID>
45268422

>  <Formula>
C87H135N31O22

>  <Molecular Weight>
1967.232000

>  <IUPAC Name>


>  <XlogP>
-10.6

>  <Hydrogen Bond Donors>
34

>  <Hydrogen Bond Acceptors>
28

>  <Canonical SMILES>
CC(C(C(=O)NCC(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)CNC(=O)CNC(=O)C(CC4=CC=CC=C4)N)O

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CNC(=O)CNC(=O)[C@H](CC4=CC=CC=C4)N)O

>  <InChI Std. ID>
InChI=1S/C87H135N31O22/c1-46(106-68(124)44-105-83(138)70(48(3)120)118-81(136)61(38-50-21-8-5-9-22-50)108-69(125)43-103-67(123)42-104-73(128)53(90)37-49-19-6-4-7-20-49)71(126)109-57(27-16-34-99-85(93)94)75(130)112-56(26-13-15-33-89)78(133)117-64(45-119)82(137)107-47(2)72(127)110-58(28-17-35-100-86(95)96)76(131)111-55(25-12-14-32-88)74(129)113-59(29-18-36-101-87(97)98)77(132)115-62(39-51-41-102-54-24-11-10-23-52(51)54)79(134)116-63(40-66(92)122)80(135)114-60(84(139)140)30-31-65(91)121/h4-11,19-24,41,46-48,53,55-64,70,102,119-120H,12-18,25-40,42-45,88-90H2,1-3H3,(H2,91,121)(H2,92,122)(H,103,123)(H,104,128)(H,105,138)(H,106,124)(H,107,137)(H,108,125)(H,109,126)(H,110,127)(H,111,131)(H,112,130)(H,113,129)(H,114,135)(H,115,132)(H,116,134)(H,117,133)(H,118,136)(H,139,140)(H4,93,94,99)(H4,95,96,100)(H4,97,98,101)/t46-,47-,48+,53-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,70-/m0/s1

>  <InChI Key>
HCNFEYAQXGBVLO-UWALROLSSA-N

