
 [Sar1Gly]GAL-B2

321324  0  0  0  0  0  0  0  0999 V2000
    1.9312    9.5895   -1.2563 C   0  0  0  0  0
    2.9147    9.7974   -2.3967 C   0  0  0  0  0
    4.3623    9.7173   -1.9120 C   0  0  0  0  0
    5.3437    9.9408   -3.0633 C   0  0  0  0  0
    6.7950    9.8339   -2.5923 C   0  0  0  0  0
    7.7679   10.0770   -3.7471 C   0  0  0  0  0
    9.2225    9.9447   -3.2934 C   0  0  0  0  0
   10.1867   10.2057   -4.4518 C   0  0  0  0  0
   11.6430   10.0371   -4.0169 C   0  0  0  0  0
   12.6018   10.3074   -5.1778 C   0  0  0  0  0
   14.0563   10.0858   -4.7615 C   0  0  0  0  0
   15.0155   10.3598   -5.9214 C   0  0  0  0  0
   16.4626   10.0753   -5.5194 C   0  0  0  0  0
   17.4325   10.3625   -6.6664 C   0  0  0  0  0
   18.8625   10.0129   -6.2673 C   0  0  0  0  0
   19.8485   10.3942   -7.3504 C   0  0  0  0  0
   20.1821    9.5952   -8.2247 O   0  0  0  0  0
   20.3531   11.6615   -7.3800 N   0  0  0  0  0
   20.1663   12.7296   -6.4187 C   0  0  0  0  0
   21.1066   12.5862   -5.2232 C   0  0  0  0  0
   20.8177   13.6476   -4.1603 C   0  0  0  0  0
   21.5428   13.3281   -2.8489 C   0  0  0  0  0
   21.3812   14.4146   -1.7696 C   0  0  0  0  0
   19.8955   14.7850   -1.5358 C   0  0  0  0  0
   19.4128   15.7324   -2.1719 O   0  0  0  0  0
   19.0031   14.0799   -0.7997 N   0  0  0  0  0
   19.0860   12.9581    0.1456 C   0  0  0  0  0
   19.6670   11.6702   -0.4399 C   0  0  0  0  0
   19.2440   10.4109    0.3280 C   0  0  0  0  0
   19.9308    9.1696   -0.2507 C   0  0  0  0  0
   19.6010    7.9176    0.5588 C   0  0  0  0  0
   20.2948    6.7651   -0.0015 N   0  0  0  0  0
   19.7315   13.4338    1.4606 C   0  0  0  0  0
   20.5057   12.7582    2.1260 O   0  0  0  0  0
   19.2945   14.6455    1.9207 N   0  0  0  0  0
   22.1489   14.0799   -0.5703 N   0  0  0  0  0
   23.4225   14.4047   -0.2150 C   0  0  0  0  0
   23.8795   13.8821    0.8075 O   0  0  0  0  0
   24.2833   15.4290   -0.9783 C   0  0  0  0  0
   24.5789   15.0347   -2.4301 C   0  0  0  0  0
   25.8886   15.6557   -2.9323 C   0  0  0  0  0
   26.2439   15.1499   -4.3316 C   0  0  0  0  0
   27.5943   15.6987   -4.7891 C   0  0  0  0  0
   27.9059   15.2103   -6.1263 N   0  0  0  0  0
   23.7037   16.7640   -0.8502 N   0  0  0  0  0
   23.7055   17.6487    0.1842 C   0  0  0  0  0
   22.8777   18.5657    0.1038 O   0  0  0  0  0
   24.5685   17.5194    1.4699 C   0  0  0  0  0
   23.6995   16.9172    2.5891 C   0  0  0  0  0
   24.3988   16.9402    3.9538 C   0  0  0  0  0
   23.5300   16.3003    5.0390 C   0  0  0  0  0
   24.2540   16.2913    6.3852 C   0  0  0  0  0
   23.4515   15.6401    7.4120 N   0  0  0  0  0
   25.8075   16.7634    1.3311 N   0  0  0  0  0
   27.0181   17.1166    0.8297 C   0  0  0  0  0
   27.7318   16.1896    0.4327 O   0  0  0  0  0
   27.4941   18.5717    0.6459 C   0  0  0  0  0
   27.1732   19.1098   -0.7527 C   0  0  0  0  0
   26.1326   20.1999   -0.5344 C   0  0  0  0  0
   26.4361   20.7224    0.8553 C   0  0  0  0  0
   26.9889   19.5856    1.5712 N   0  0  0  0  0
   27.3722   19.7418    2.8905 C   0  0  0  0  0
   27.0856   20.7535    3.5350 O   0  0  0  0  0
   28.1608   18.5966    3.5396 C   0  0  0  0  0
   28.6262   18.9976    4.8568 N   0  0  0  0  0
   29.4348   18.3589    5.7417 C   0  0  0  0  0
   29.8071   18.9910    6.7351 O   0  0  0  0  0
   29.7518   16.8447    5.6383 C   0  0  0  0  0
   28.6646   16.0878    6.4252 C   0  0  0  0  0
   29.0173   14.6205    6.7443 C   0  0  0  0  0
   30.1687   14.5105    7.7465 C   0  0  0  0  0
   27.7854   13.9031    7.3035 C   0  0  0  0  0
   29.8443   16.3184    4.2785 N   0  0  0  0  0
   30.8540   16.3504    3.3742 C   0  0  0  0  0
   30.5622   16.0658    2.2087 O   0  0  0  0  0
   32.3069   16.7231    3.7227 C   0  0  0  0  0
   32.4623   18.1566    4.2475 C   0  0  0  0  0
   33.8895   18.7196    4.0694 C   0  0  0  0  0
   34.1686   19.1197    2.6183 C   0  0  0  0  0
   34.0919   19.9351    4.9778 C   0  0  0  0  0
   32.8735   15.7491    4.6559 N   0  0  0  0  0
   33.5448   14.5875    4.4306 C   0  0  0  0  0
   33.5983   13.7850    5.3680 O   0  0  0  0  0
   34.1777   14.2238    3.0737 C   0  0  0  0  0
   33.1116   13.7911    2.0559 C   0  0  0  0  0
   33.6735   12.8727    0.9934 C   0  0  0  0  0
   33.9530   11.5309    1.2940 C   0  0  0  0  0
   34.5071   10.6930    0.3265 C   0  0  0  0  0
   34.7755   11.1884   -0.9428 C   0  0  0  0  0
   34.4956   12.5121   -1.2646 C   0  0  0  0  0
   33.9444   13.3538   -0.2956 C   0  0  0  0  0
   35.3192   10.3338   -1.8544 O   0  0  0  0  0
   35.0426   15.3018    2.5795 N   0  0  0  0  0
   36.2613   15.2532    1.9798 C   0  0  0  0  0
   36.7498   16.3196    1.5983 O   0  0  0  0  0
   36.9826   13.9185    1.7872 C   0  0  0  0  0
   38.4208   14.1411    1.8201 N   0  0  0  0  0
   39.2837   14.1561    2.8700 C   0  0  0  0  0
   40.4024   14.6461    2.6887 O   0  0  0  0  0
   38.9145   13.6030    4.2622 C   0  0  0  0  0
   37.8876   14.4677    4.9794 C   0  0  0  0  0
   38.4805   12.2087    4.1957 N   0  0  0  0  0
   39.2259   11.0685    4.1533 C   0  0  0  0  0
   38.6745   10.0508    3.7315 O   0  0  0  0  0
   40.6651   11.0209    4.6874 C   0  0  0  0  0
   41.6763   11.8127    3.8592 C   0  0  0  0  0
   42.9439   11.1511    3.9361 O   0  0  0  0  0
   40.6404   11.4163    6.1068 N   0  0  0  0  0
   40.7593   10.5592    7.1610 C   0  0  0  0  0
   39.9425   10.6700    8.0805 O   0  0  0  0  0
   41.8058    9.4243    7.1801 C   0  0  0  0  0
   41.1883    8.1324    6.6543 C   0  0  0  0  0
   40.6494    7.3277    7.8151 C   0  0  0  0  0
   41.1869    6.3075    8.2287 O   0  0  0  0  0
   39.5277    7.8150    8.4151 N   0  0  0  0  0
   43.0224    9.8206    6.4568 N   0  0  0  0  0
   44.0652   10.5629    6.9416 C   0  0  0  0  0
   44.5147   11.4556    6.2153 O   0  0  0  0  0
   44.6175   10.3627    8.3830 C   0  0  0  0  0
   43.7821   11.2271    9.3472 C   0  0  0  0  0
   44.2199   11.2234   10.8212 C   0  0  0  0  0
   45.5446   11.9531   11.0333 C   0  0  0  0  0
   43.1352   11.8964   11.6726 C   0  0  0  0  0
   44.6543    8.9338    8.7447 N   0  0  0  0  0
   45.4784    8.0677    8.0607 C   0  0  0  0  0
   44.9530    7.2625    7.2917 O   0  0  0  0  0
   47.0013    8.0657    8.3026 C   0  0  0  0  0
   47.7969    8.4104    7.0268 C   0  0  0  0  0
   47.8304    9.8828    6.6486 C   0  0  0  0  0
   49.1543    7.9758    7.1859 O   0  0  0  0  0
   47.4254    8.8307    9.4809 N   0  0  0  0  0
   47.5340    8.3913   10.7703 C   0  0  0  0  0
   47.3574    9.2257   11.6624 O   0  0  0  0  0
   47.7965    6.9133   11.1269 C   0  0  0  0  0
   46.4727    6.1302   11.1319 C   0  0  0  0  0
   46.6372    4.7167   11.6042 C   0  0  0  0  0
   46.7201    3.5930   10.8036 C   0  0  0  0  0
   46.8805    2.4988   11.6113 N   0  0  0  0  0
   46.8949    2.8829   12.9319 C   0  0  0  0  0
   47.0292    2.1105   14.0920 C   0  0  0  0  0
   47.0021    2.7764   15.3202 C   0  0  0  0  0
   46.8466    4.1588   15.3828 C   0  0  0  0  0
   46.7158    4.9167   14.2129 C   0  0  0  0  0
   46.7393    4.2692   12.9604 C   0  0  0  0  0
   48.8173    6.3186   10.2559 N   0  0  0  0  0
   50.1731    6.3906   10.3936 C   0  0  0  0  0
   50.8802    5.6457    9.7146 O   0  0  0  0  0
   50.7805    7.3460   11.4240 C   0  0  0  0  0
   51.1208    6.6087   12.6472 N   0  0  0  0  0
    0.9033    9.6420   -1.6285 H   0  0  0  0  0
    2.0539   10.3592   -0.4877 H   0  0  0  0  0
    2.0736    8.6101   -0.7885 H   0  0  0  0  0
    2.7292   10.7746   -2.8577 H   0  0  0  0  0
    2.7381    9.0370   -3.1664 H   0  0  0  0  0
    4.5437    8.7355   -1.4580 H   0  0  0  0  0
    4.5325   10.4703   -1.1329 H   0  0  0  0  0
    5.1721   10.9307   -3.5036 H   0  0  0  0  0
    5.1598    9.2006   -3.8516 H   0  0  0  0  0
    6.9702    8.8388   -2.1656 H   0  0  0  0  0
    6.9798   10.5650   -1.7959 H   0  0  0  0  0
    7.6017   11.0789   -4.1612 H   0  0  0  0  0
    7.5694    9.3582   -4.5515 H   0  0  0  0  0
    9.3915    8.9379   -2.8925 H   0  0  0  0  0
    9.4225   10.6545   -2.4816 H   0  0  0  0  0
   10.0323   11.2214   -4.8357 H   0  0  0  0  0
    9.9685    9.5130   -5.2739 H   0  0  0  0  0
   11.7971    9.0182   -3.6414 H   0  0  0  0  0
   11.8639   10.7235   -3.1905 H   0  0  0  0  0
   12.4714   11.3381   -5.5295 H   0  0  0  0  0
   12.3576    9.6457   -6.0177 H   0  0  0  0  0
   14.1836    9.0529   -4.4152 H   0  0  0  0  0
   14.3032   10.7421   -3.9181 H   0  0  0  0  0
   14.9182   11.4049   -6.2395 H   0  0  0  0  0
   14.7448    9.7331   -6.7798 H   0  0  0  0  0
   16.5570    9.0264   -5.2125 H   0  0  0  0  0
   16.7306   10.6905   -4.6515 H   0  0  0  0  0
   17.3611   11.4177   -6.9546 H   0  0  0  0  0
   17.1495    9.7792   -7.5514 H   0  0  0  0  0
   18.9561    8.9337   -6.0954 H   0  0  0  0  0
   19.1297   10.4922   -5.3220 H   0  0  0  0  0
   21.0127   11.8068   -8.1364 H   0  0  0  0  0
   19.1228   12.7337   -6.0907 H   0  0  0  0  0
   20.3577   13.6724   -6.9419 H   0  0  0  0  0
   22.1484   12.6678   -5.5575 H   0  0  0  0  0
   21.0043   11.5878   -4.7831 H   0  0  0  0  0
   19.7374   13.6858   -3.9792 H   0  0  0  0  0
   21.1243   14.6322   -4.5326 H   0  0  0  0  0
   22.6063   13.1786   -3.0620 H   0  0  0  0  0
   21.1895   12.3627   -2.4828 H   0  0  0  0  0
   21.8181   15.3348   -2.1657 H   0  0  0  0  0
   18.0820   14.4977   -0.8819 H   0  0  0  0  0
   18.0363   12.7538    0.4007 H   0  0  0  0  0
   20.7587   11.7079   -0.4469 H   0  0  0  0  0
   19.3322   11.5612   -1.4792 H   0  0  0  0  0
   18.1555   10.2908    0.2714 H   0  0  0  0  0
   19.5040   10.5070    1.3875 H   0  0  0  0  0
   21.0176    9.3246   -0.2562 H   0  0  0  0  0
   19.6206    9.0350   -1.2948 H   0  0  0  0  0
   18.5213    7.7334    0.5547 H   0  0  0  0  0
   19.9143    8.0504    1.5998 H   0  0  0  0  0
   19.9635    6.5831   -0.9477 H   0  0  0  0  0
   20.0710    5.9341    0.5449 H   0  0  0  0  0
   18.8325   15.3043    1.3073 H   0  0  0  0  0
   19.7256   15.0045    2.7634 H   0  0  0  0  0
   21.7808   13.3884    0.0719 H   0  0  0  0  0
   25.2447   15.4144   -0.4751 H   0  0  0  0  0
   23.7706   15.3389   -3.1024 H   0  0  0  0  0
   24.6702   13.9437   -2.4938 H   0  0  0  0  0
   26.7037   15.4049   -2.2427 H   0  0  0  0  0
   25.7974   16.7477   -2.9471 H   0  0  0  0  0
   25.4584   15.4475   -5.0375 H   0  0  0  0  0
   26.2749   14.0528   -4.3269 H   0  0  0  0  0
   28.3846   15.3898   -4.0959 H   0  0  0  0  0
   27.5714   16.7935   -4.8029 H   0  0  0  0  0
   27.9763   14.1929   -6.1130 H   0  0  0  0  0
   28.8263   15.5504   -6.4039 H   0  0  0  0  0
   23.0035   17.0261   -1.5345 H   0  0  0  0  0
   24.8241   18.5412    1.7512 H   0  0  0  0  0
   23.4271   15.8861    2.3408 H   0  0  0  0  0
   22.7562   17.4737    2.6612 H   0  0  0  0  0
   24.6335   17.9755    4.2290 H   0  0  0  0  0
   25.3492   16.3967    3.8977 H   0  0  0  0  0
   23.2809   15.2726    4.7456 H   0  0  0  0  0
   22.5849   16.8503    5.1260 H   0  0  0  0  0
   24.4785   17.3154    6.7022 H   0  0  0  0  0
   25.2085   15.7622    6.2974 H   0  0  0  0  0
   23.2307   14.6868    7.1242 H   0  0  0  0  0
   22.5562   16.1182    7.5059 H   0  0  0  0  0
   25.7097   15.7536    1.3990 H   0  0  0  0  0
   28.5848   18.5421    0.7662 H   0  0  0  0  0
   26.8243   18.3441   -1.4507 H   0  0  0  0  0
   28.0766   19.5601   -1.1832 H   0  0  0  0  0
   26.1797   20.9852   -1.2945 H   0  0  0  0  0
   25.1290   19.7729   -0.5689 H   0  0  0  0  0
   27.2001   21.5080    0.8224 H   0  0  0  0  0
   25.5525   21.1124    1.3696 H   0  0  0  0  0
   29.0392   18.3822    2.9307 H   0  0  0  0  0
   27.5215   17.7186    3.6464 H   0  0  0  0  0
   28.4477   19.9713    5.0997 H   0  0  0  0  0
   30.7241   16.7164    6.1157 H   0  0  0  0  0
   27.7284   16.1168    5.8510 H   0  0  0  0  0
   28.4547   16.6132    7.3669 H   0  0  0  0  0
   29.3118   14.1069    5.8211 H   0  0  0  0  0
   29.9430   15.0530    8.6711 H   0  0  0  0  0
   31.0995   14.9113    7.3366 H   0  0  0  0  0
   30.3563   13.4636    8.0087 H   0  0  0  0  0
   27.4285   14.3817    8.2220 H   0  0  0  0  0
   28.0136   12.8568    7.5327 H   0  0  0  0  0
   26.9674   13.9119    6.5756 H   0  0  0  0  0
   28.9798   16.0022    3.8532 H   0  0  0  0  0
   32.8285   16.6392    2.7699 H   0  0  0  0  0
   32.2198   18.1801    5.3154 H   0  0  0  0  0
   31.7466   18.8206    3.7465 H   0  0  0  0  0
   34.6198   17.9580    4.3690 H   0  0  0  0  0
   33.4840   19.9080    2.2870 H   0  0  0  0  0
   34.0616   18.2754    1.9324 H   0  0  0  0  0
   35.1915   19.4975    2.5138 H   0  0  0  0  0
   33.3817   20.7337    4.7385 H   0  0  0  0  0
   35.1052   20.3364    4.8702 H   0  0  0  0  0
   33.9541   19.6614    6.0293 H   0  0  0  0  0
   32.5132   15.7654    5.6028 H   0  0  0  0  0
   34.8228   13.3689    3.2997 H   0  0  0  0  0
   32.6634   14.6637    1.5697 H   0  0  0  0  0
   32.2880   13.2674    2.5587 H   0  0  0  0  0
   33.7386   11.1249    2.2807 H   0  0  0  0  0
   34.7248    9.6540    0.5601 H   0  0  0  0  0
   34.6980   12.9047   -2.2559 H   0  0  0  0  0
   33.7288   14.3889   -0.5545 H   0  0  0  0  0
   35.4272   10.8006   -2.6990 H   0  0  0  0  0
   34.7281   16.2559    2.6778 H   0  0  0  0  0
   36.7408   13.5325    0.7943 H   0  0  0  0  0
   36.6982   13.1918    2.5369 H   0  0  0  0  0
   38.7945   14.6537    1.0269 H   0  0  0  0  0
   39.8340   13.6483    4.8510 H   0  0  0  0  0
   36.8768   14.3192    4.5946 H   0  0  0  0  0
   38.1340   15.5309    4.8922 H   0  0  0  0  0
   37.8563   14.2115    6.0445 H   0  0  0  0  0
   37.5541   12.0230    3.8346 H   0  0  0  0  0
   40.9413    9.9638    4.6350 H   0  0  0  0  0
   41.8050   12.8390    4.2141 H   0  0  0  0  0
   41.3908   11.8362    2.8033 H   0  0  0  0  0
   43.5626   11.7358    4.4278 H   0  0  0  0  0
   39.9171   12.0933    6.3237 H   0  0  0  0  0
   42.0607    9.3045    8.2321 H   0  0  0  0  0
   41.9372    7.5142    6.1453 H   0  0  0  0  0
   40.3674    8.3002    5.9494 H   0  0  0  0  0
   39.2115    8.7758    8.3051 H   0  0  0  0  0
   39.1980    7.3210    9.2355 H   0  0  0  0  0
   42.8917   10.0293    5.4680 H   0  0  0  0  0
   45.6487   10.7243    8.3633 H   0  0  0  0  0
   42.7352   10.9155    9.3119 H   0  0  0  0  0
   43.7838   12.2623    8.9774 H   0  0  0  0  0
   44.3237   10.1881   11.1668 H   0  0  0  0  0
   45.4683   13.0077   10.7477 H   0  0  0  0  0
   46.3500   11.5078   10.4475 H   0  0  0  0  0
   45.8397   11.9116   12.0876 H   0  0  0  0  0
   42.9943   12.9432   11.3801 H   0  0  0  0  0
   43.4012   11.8743   12.7344 H   0  0  0  0  0
   42.1737   11.3841   11.5592 H   0  0  0  0  0
   43.7323    8.5241    8.6880 H   0  0  0  0  0
   47.2194    7.0171    8.5161 H   0  0  0  0  0
   47.3910    7.8464    6.1791 H   0  0  0  0  0
   48.2384   10.5002    7.4550 H   0  0  0  0  0
   46.8391   10.2489    6.3833 H   0  0  0  0  0
   48.4868   10.0348    5.7842 H   0  0  0  0  0
   49.4892    8.3449    8.0224 H   0  0  0  0  0
   47.2205    9.8201    9.4640 H   0  0  0  0  0
   48.2095    6.9105   12.1428 H   0  0  0  0  0
   46.0218    6.1116   10.1341 H   0  0  0  0  0
   45.7450    6.6416   11.7754 H   0  0  0  0  0
   46.6782    3.4758    9.7285 H   0  0  0  0  0
   46.9709    1.5443   11.2902 H   0  0  0  0  0
   47.1490    1.0329   14.0459 H   0  0  0  0  0
   47.1005    2.2045   16.2401 H   0  0  0  0  0
   46.8241    4.6561   16.3491 H   0  0  0  0  0
   46.5908    5.9934   14.2785 H   0  0  0  0  0
   48.5356    5.5802    9.6202 H   0  0  0  0  0
   50.1094    8.1748   11.6543 H   0  0  0  0  0
   51.6858    7.7832   10.9892 H   0  0  0  0  0
   50.2923    6.1213   12.9905 H   0  0  0  0  0
   51.7744    5.8650   12.3893 H   0  0  0  0  0
  1  2  1  0  0  0
  1150  1  0  0  0
  1151  1  0  0  0
  1152  1  0  0  0
  2  3  1  0  0  0
  2153  1  0  0  0
  2154  1  0  0  0
  3  4  1  0  0  0
  3155  1  0  0  0
  3156  1  0  0  0
  4  5  1  0  0  0
  4157  1  0  0  0
  4158  1  0  0  0
  5  6  1  0  0  0
  5159  1  0  0  0
  5160  1  0  0  0
  6  7  1  0  0  0
  6161  1  0  0  0
  6162  1  0  0  0
  7  8  1  0  0  0
  7163  1  0  0  0
  7164  1  0  0  0
  8  9  1  0  0  0
  8165  1  0  0  0
  8166  1  0  0  0
  9 10  1  0  0  0
  9167  1  0  0  0
  9168  1  0  0  0
 10 11  1  0  0  0
 10169  1  0  0  0
 10170  1  0  0  0
 11 12  1  0  0  0
 11171  1  0  0  0
 11172  1  0  0  0
 12 13  1  0  0  0
 12173  1  0  0  0
 12174  1  0  0  0
 13 14  1  0  0  0
 13175  1  0  0  0
 13176  1  0  0  0
 14 15  1  0  0  0
 14177  1  0  0  0
 14178  1  0  0  0
 15 16  1  0  0  0
 15179  1  0  0  0
 15180  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18181  1  0  0  0
 19 20  1  0  0  0
 19182  1  0  0  0
 19183  1  0  0  0
 20 21  1  0  0  0
 20184  1  0  0  0
 20185  1  0  0  0
 21 22  1  0  0  0
 21186  1  0  0  0
 21187  1  0  0  0
 22 23  1  0  0  0
 22188  1  0  0  0
 22189  1  0  0  0
 23 36  1  0  0  0
 23 24  1  0  0  0
 23190  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26191  1  0  0  0
 27 33  1  0  0  0
 27 28  1  0  0  0
 27192  1  0  0  0
 28 29  1  0  0  0
 28193  1  0  0  0
 28194  1  0  0  0
 29 30  1  0  0  0
 29195  1  0  0  0
 29196  1  0  0  0
 30 31  1  0  0  0
 30197  1  0  0  0
 30198  1  0  0  0
 31 32  1  0  0  0
 31199  1  0  0  0
 31200  1  0  0  0
 32201  1  0  0  0
 32202  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35203  1  0  0  0
 35204  1  0  0  0
 36 37  1  0  0  0
 36205  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 45  1  0  0  0
 39 40  1  0  0  0
 39206  1  0  0  0
 40 41  1  0  0  0
 40207  1  0  0  0
 40208  1  0  0  0
 41 42  1  0  0  0
 41209  1  0  0  0
 41210  1  0  0  0
 42 43  1  0  0  0
 42211  1  0  0  0
 42212  1  0  0  0
 43 44  1  0  0  0
 43213  1  0  0  0
 43214  1  0  0  0
 44215  1  0  0  0
 44216  1  0  0  0
 45 46  1  0  0  0
 45217  1  0  0  0
 46 48  1  0  0  0
 46 47  2  0  0  0
 48 54  1  0  0  0
 48 49  1  0  0  0
 48218  1  0  0  0
 49 50  1  0  0  0
 49219  1  0  0  0
 49220  1  0  0  0
 50 51  1  0  0  0
 50221  1  0  0  0
 50222  1  0  0  0
 51 52  1  0  0  0
 51223  1  0  0  0
 51224  1  0  0  0
 52 53  1  0  0  0
 52225  1  0  0  0
 52226  1  0  0  0
 53227  1  0  0  0
 53228  1  0  0  0
 54 55  1  0  0  0
 54229  1  0  0  0
 55 57  1  0  0  0
 55 56  2  0  0  0
 57 61  1  0  0  0
 57 58  1  0  0  0
 57230  1  0  0  0
 58 59  1  0  0  0
 58231  1  0  0  0
 58232  1  0  0  0
 59 60  1  0  0  0
 59233  1  0  0  0
 59234  1  0  0  0
 60 61  1  0  0  0
 60235  1  0  0  0
 60236  1  0  0  0
 61 62  1  0  0  0
 62 64  1  0  0  0
 62 63  2  0  0  0
 64 65  1  0  0  0
 64237  1  0  0  0
 64238  1  0  0  0
 65 66  1  0  0  0
 65239  1  0  0  0
 66 68  1  0  0  0
 66 67  2  0  0  0
 68 73  1  0  0  0
 68 69  1  0  0  0
 68240  1  0  0  0
 69 70  1  0  0  0
 69241  1  0  0  0
 69242  1  0  0  0
 70 72  1  0  0  0
 70 71  1  0  0  0
 70243  1  0  0  0
 71244  1  0  0  0
 71245  1  0  0  0
 71246  1  0  0  0
 72247  1  0  0  0
 72248  1  0  0  0
 72249  1  0  0  0
 73 74  1  0  0  0
 73250  1  0  0  0
 74 76  1  0  0  0
 74 75  2  0  0  0
 76 81  1  0  0  0
 76 77  1  0  0  0
 76251  1  0  0  0
 77 78  1  0  0  0
 77252  1  0  0  0
 77253  1  0  0  0
 78 80  1  0  0  0
 78 79  1  0  0  0
 78254  1  0  0  0
 79255  1  0  0  0
 79256  1  0  0  0
 79257  1  0  0  0
 80258  1  0  0  0
 80259  1  0  0  0
 80260  1  0  0  0
 81 82  1  0  0  0
 81261  1  0  0  0
 82 84  1  0  0  0
 82 83  2  0  0  0
 84 93  1  0  0  0
 84 85  1  0  0  0
 84262  1  0  0  0
 85 86  1  0  0  0
 85263  1  0  0  0
 85264  1  0  0  0
 86 87  2  0  0  0
 86 91  1  0  0  0
 87 88  1  0  0  0
 87265  1  0  0  0
 88 89  2  0  0  0
 88266  1  0  0  0
 89 90  1  0  0  0
 89 92  1  0  0  0
 90 91  2  0  0  0
 90267  1  0  0  0
 91268  1  0  0  0
 92269  1  0  0  0
 93 94  1  0  0  0
 93270  1  0  0  0
 94 96  1  0  0  0
 94 95  2  0  0  0
 96 97  1  0  0  0
 96271  1  0  0  0
 96272  1  0  0  0
 97 98  1  0  0  0
 97273  1  0  0  0
 98100  1  0  0  0
 98 99  2  0  0  0
100102  1  0  0  0
100101  1  0  0  0
100274  1  0  0  0
101275  1  0  0  0
101276  1  0  0  0
101277  1  0  0  0
102103  1  0  0  0
102278  1  0  0  0
103105  1  0  0  0
103104  2  0  0  0
105108  1  0  0  0
105106  1  0  0  0
105279  1  0  0  0
106107  1  0  0  0
106280  1  0  0  0
106281  1  0  0  0
107282  1  0  0  0
108109  1  0  0  0
108283  1  0  0  0
109111  1  0  0  0
109110  2  0  0  0
111116  1  0  0  0
111112  1  0  0  0
111284  1  0  0  0
112113  1  0  0  0
112285  1  0  0  0
112286  1  0  0  0
113115  1  0  0  0
113114  2  0  0  0
115287  1  0  0  0
115288  1  0  0  0
116117  1  0  0  0
116289  1  0  0  0
117119  1  0  0  0
117118  2  0  0  0
119124  1  0  0  0
119120  1  0  0  0
119290  1  0  0  0
120121  1  0  0  0
120291  1  0  0  0
120292  1  0  0  0
121123  1  0  0  0
121122  1  0  0  0
121293  1  0  0  0
122294  1  0  0  0
122295  1  0  0  0
122296  1  0  0  0
123297  1  0  0  0
123298  1  0  0  0
123299  1  0  0  0
124125  1  0  0  0
124300  1  0  0  0
125127  1  0  0  0
125126  2  0  0  0
127131  1  0  0  0
127128  1  0  0  0
127301  1  0  0  0
128130  1  0  0  0
128129  1  0  0  0
128302  1  0  0  0
129303  1  0  0  0
129304  1  0  0  0
129305  1  0  0  0
130306  1  0  0  0
131132  1  0  0  0
131307  1  0  0  0
132134  1  0  0  0
132133  2  0  0  0
134145  1  0  0  0
134135  1  0  0  0
134308  1  0  0  0
135136  1  0  0  0
135309  1  0  0  0
135310  1  0  0  0
136144  1  0  0  0
136137  2  0  0  0
137138  1  0  0  0
137311  1  0  0  0
138139  1  0  0  0
138312  1  0  0  0
139144  1  0  0  0
139140  2  0  0  0
140141  1  0  0  0
140313  1  0  0  0
141142  2  0  0  0
141314  1  0  0  0
142143  1  0  0  0
142315  1  0  0  0
143144  2  0  0  0
143316  1  0  0  0
145146  1  0  0  0
145317  1  0  0  0
146148  1  0  0  0
146147  2  0  0  0
148149  1  0  0  0
148318  1  0  0  0
148319  1  0  0  0
149320  1  0  0  0
149321  1  0  0  0
M  END

>  <Chemical Name>
[Sar1Gly]GAL-B2

>  <PubChem CID>
25180489

>  <Formula>
C103H172N24O22

>  <Molecular Weight>
2098.655000

>  <IUPAC Name>


>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
26

>  <Hydrogen Bond Acceptors>
26

>  <Canonical SMILES>
CCCCCCCCCCCCCCCC(=O)NCCCCC(C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)CNC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)CN

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)CN

>  <InChI Std. ID>
InChI=1S/C103H172N24O22/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-41-85(132)110-49-32-28-39-74(93(139)117-72(90(109)136)36-25-29-46-104)119-94(140)73(37-26-30-47-105)118-95(141)75(38-27-31-48-106)120-102(148)83-40-33-50-127(83)88(135)60-113-92(138)76(51-62(2)3)121-96(142)77(52-63(4)5)122-98(144)79(54-67-42-44-69(130)45-43-67)116-87(134)59-112-91(137)65(8)114-101(147)82(61-128)125-99(145)81(56-84(108)131)123-97(143)78(53-64(6)7)124-103(149)89(66(9)129)126-100(146)80(115-86(133)57-107)55-68-58-111-71-35-24-23-34-70(68)71/h23-24,34-35,42-45,58,62-66,72-83,89,111,128-130H,10-22,25-33,36-41,46-57,59-61,104-107H2,1-9H3,(H2,108,131)(H2,109,136)(H,110,132)(H,112,137)(H,113,138)(H,114,147)(H,115,133)(H,116,134)(H,117,139)(H,118,141)(H,119,140)(H,120,148)(H,121,142)(H,122,144)(H,123,143)(H,124,149)(H,125,145)(H,126,146)/t65-,66+,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,89-/m0/s1

>  <InChI Key>
FUVBWPLFMCRKPJ-RUUCUJBTSA-N

