
 BDBM50389782

295301  0  0  0  0  0  0  0  0999 V2000
    2.7308   -2.5974   -1.8603 C   0  0  0  0  0
    3.1812   -1.4617   -0.9568 C   0  0  0  0  0
    2.8386   -0.1070   -1.5690 C   0  0  0  0  0
    3.3687    1.0525   -0.7272 C   0  0  0  0  0
    2.9629    2.4507   -1.2324 C   0  0  0  0  0
    4.0154    3.0864   -2.1639 C   0  0  0  0  0
    4.8037    3.9393   -1.7433 O   0  0  0  0  0
    4.2388    2.5916   -3.4210 N   0  0  0  0  0
    3.3024    2.5229   -4.5716 C   0  0  0  0  0
    2.7352    3.8948   -4.9835 C   0  0  0  0  0
    3.7835    4.8662   -5.5333 C   0  0  0  0  0
    4.4756    4.3146   -6.7638 C   0  0  0  0  0
    5.4935    3.6292   -6.6588 O   0  0  0  0  0
    3.9136    4.4807   -7.9945 N   0  0  0  0  0
    2.8905    5.4433   -8.3581 C   0  0  0  0  0
    2.3835    5.2446   -9.7870 C   0  0  0  0  0
    1.6911    3.9020  -10.0570 C   0  0  0  0  0
    0.4926    3.5721   -9.1589 C   0  0  0  0  0
   -0.6528    4.5990   -9.1981 C   0  0  0  0  0
   -1.5712    4.3737   -8.0841 N   0  0  0  0  0
   -1.2434    4.6722   -6.7784 C   0  0  0  0  0
   -0.1626    5.1680   -6.4699 O   0  0  0  0  0
   -2.3981    4.4439   -5.7789 C   0  0  0  0  0
   -2.9334    3.0805   -5.9004 N   0  0  0  0  0
   -3.7837    2.6544   -6.8951 C   0  0  0  0  0
   -4.1143    3.3866   -7.8285 O   0  0  0  0  0
   -4.3640    1.2356   -6.6771 C   0  0  0  0  0
   -3.3670    0.3948   -6.0245 N   0  0  0  0  0
   -3.6517   -0.4015   -4.9462 C   0  0  0  0  0
   -4.7903   -0.4739   -4.4848 O   0  0  0  0  0
   -2.4448   -1.1060   -4.2633 C   0  0  0  0  0
   -1.1902   -1.2521   -5.0377 N   0  0  0  0  0
   -0.3964   -0.1562   -5.3379 C   0  0  0  0  0
   -0.8734    0.9668   -5.4948 O   0  0  0  0  0
    1.0959   -0.4903   -5.5468 C   0  0  0  0  0
    1.3298   -1.2377   -6.8595 C   0  0  0  0  0
    1.7395   -0.1312   -7.8305 C   0  0  0  0  0
    2.5722    0.7965   -6.9481 C   0  0  0  0  0
    1.9469    0.6938   -5.6393 N   0  0  0  0  0
    2.1542    1.4866   -4.5336 C   0  0  0  0  0
    1.4055    1.3750   -3.5643 O   0  0  0  0  0
    2.4932   -0.6502   -8.9087 O   0  0  0  0  0
   -2.9613   -2.4856   -3.7848 C   0  0  0  0  0
   -1.9948   -3.2594   -2.9161 C   0  0  0  0  0
   -1.7604   -2.8682   -1.5911 C   0  0  0  0  0
   -0.9010   -3.6074   -0.7772 C   0  0  0  0  0
   -0.2661   -4.7413   -1.2800 C   0  0  0  0  0
   -0.4876   -5.1363   -2.5976 C   0  0  0  0  0
   -1.3502   -4.4015   -3.4121 C   0  0  0  0  0
   -4.8428    0.6107   -7.9946 C   0  0  0  0  0
   -5.4906   -0.7619   -7.7852 C   0  0  0  0  0
   -6.0885   -1.3179   -9.0747 C   0  0  0  0  0
   -6.5690   -2.6769   -8.8407 N   0  0  0  0  0
   -7.7592   -2.8662   -8.4164 C   0  0  0  0  0
   -8.7291   -1.9789   -8.1047 N   0  0  0  0  0
   -8.2085   -4.1235   -8.2149 N   0  0  0  0  0
   -1.9018    4.7416   -4.3526 C   0  0  0  0  0
   -2.9930    4.6632   -3.3291 C   0  0  0  0  0
   -3.9294    5.6423   -3.0587 C   0  0  0  0  0
   -4.7713    5.1743   -2.0868 N   0  0  0  0  0
   -4.4025    3.9049   -1.7090 C   0  0  0  0  0
   -4.9800    3.0423   -0.7703 C   0  0  0  0  0
   -4.3760    1.7975   -0.5779 C   0  0  0  0  0
   -3.2338    1.4383   -1.2883 C   0  0  0  0  0
   -2.6721    2.3096   -2.2290 C   0  0  0  0  0
   -3.2723    3.5659   -2.4529 C   0  0  0  0  0
   -1.4090    4.4976  -10.5381 C   0  0  0  0  0
   -1.0311    5.0650  -11.5601 O   0  0  0  0  0
   -2.4372    3.5968  -10.6032 N   0  0  0  0  0
    2.5535    3.3329   -0.1174 N   0  0  0  0  0
    3.0949    3.7470    1.0493 C   0  0  0  0  0
    2.2932    4.2362    1.8612 O   0  0  0  0  0
    4.5927    3.8097    1.3988 C   0  0  0  0  0
    5.4401    2.5490    1.2172 C   0  0  0  0  0
    6.6447    2.5976    2.0541 N   0  0  0  0  0
    6.8256    2.0649    3.3019 C   0  0  0  0  0
    7.8306    2.3677    3.9497 O   0  0  0  0  0
    5.7725    1.1148    3.8858 C   0  0  0  0  0
    5.7708   -0.2022    3.2005 N   0  0  0  0  0
    7.0914   -0.8738    3.3825 C   0  0  0  0  0
    7.3132   -1.9905    2.3767 C   0  0  0  0  0
    7.3609   -3.1835    2.6370 O   0  0  0  0  0
    7.4283   -1.5507    1.1073 O   0  0  0  0  0
    4.6691   -1.0235    3.7793 C   0  0  0  0  0
    4.3970   -2.3098    3.0110 C   0  0  0  0  0
    4.3987   -2.4698    1.8022 O   0  0  0  0  0
    4.1104   -3.3411    3.8329 O   0  0  0  0  0
    5.1924    4.9813    0.7472 N   0  0  0  0  0
    5.4166    6.2389    1.2318 C   0  0  0  0  0
    5.3217    7.1902    0.4524 O   0  0  0  0  0
    5.7201    6.4932    2.7299 C   0  0  0  0  0
    4.4137    6.6194    3.5323 C   0  0  0  0  0
    4.6405    7.2466    4.8699 C   0  0  0  0  0
    4.8658    8.5549    5.2419 C   0  0  0  0  0
    5.1019    8.6452    6.5878 N   0  0  0  0  0
    4.9550    7.4249    7.0500 C   0  0  0  0  0
    4.6653    6.5401    6.0487 N   0  0  0  0  0
    6.6248    5.4612    3.2752 N   0  0  0  0  0
    7.9852    5.6249    3.1214 C   0  0  0  0  0
    8.5283    5.1603    2.1212 O   0  0  0  0  0
    8.7476    6.4095    4.2109 C   0  0  0  0  0
    8.8527    7.8924    3.8634 C   0  0  0  0  0
    9.8729    8.6051    4.7500 C   0  0  0  0  0
    9.9350   10.0736    4.4100 C   0  0  0  0  0
   10.8205   10.5702    3.7251 O   0  0  0  0  0
    8.8999   10.8226    4.8840 N   0  0  0  0  0
    8.0577    6.2274    5.4929 N   0  0  0  0  0
    8.1093    5.0869    6.2557 C   0  0  0  0  0
    7.0875    4.7484    6.8598 O   0  0  0  0  0
    9.4121    4.2607    6.2918 C   0  0  0  0  0
    9.2846    3.0636    7.2500 C   0  0  0  0  0
   10.5560    2.4700    7.5078 O   0  0  0  0  0
   10.5862    5.1218    6.5195 N   0  0  0  0  0
   10.9977    5.7905    7.6304 C   0  0  0  0  0
   12.1038    6.3362    7.6089 O   0  0  0  0  0
   10.1469    5.7948    8.8943 C   0  0  0  0  0
   10.7449    4.8637    9.8366 N   0  0  0  0  0
   11.5712    5.1761   10.8805 C   0  0  0  0  0
   12.2233    4.2769   11.4144 O   0  0  0  0  0
   11.6569    6.6267   11.3550 C   0  0  0  0  0
   10.3701    7.1248   11.7114 O   0  0  0  0  0
   10.4394    8.4573   12.2128 C   0  0  0  0  0
    9.0382    8.9025   12.6170 C   0  0  0  0  0
    9.0897   10.2219   13.1583 O   0  0  0  0  0
    7.8078   10.6415   13.6276 C   0  0  0  0  0
    7.9430   12.0236   14.2679 C   0  0  0  0  0
    6.7296   12.4474   14.9445 N   0  0  0  0  0
    6.3150   12.1241   16.2040 C   0  0  0  0  0
    5.1863   12.4512   16.5673 O   0  0  0  0  0
    7.2722   11.4094   17.1336 C   0  0  0  0  0
    8.2178   12.3973   17.8109 C   0  0  0  0  0
    9.3121   11.6693   18.5917 C   0  0  0  0  0
   10.2544   12.6574   19.2799 C   0  0  0  0  0
   11.3840   11.9315   20.0122 C   0  0  0  0  0
   12.3146   12.9215   20.7137 C   0  0  0  0  0
   13.4653   12.2024   21.4192 C   0  0  0  0  0
   14.3772   13.1954   22.1410 C   0  0  0  0  0
   15.5425   12.4851   22.8314 C   0  0  0  0  0
   16.4338   13.4819   23.5737 C   0  0  0  0  0
   17.6114   12.7822   24.2539 C   0  0  0  0  0
   18.4840   13.7834   25.0124 C   0  0  0  0  0
   19.6722   13.0942   25.6846 C   0  0  0  0  0
   20.5310   14.0993   26.4542 C   0  0  0  0  0
   21.7255   13.4173   27.1217 C   0  0  0  0  0
   22.5558   14.3941   27.8658 C   0  0  0  0  0
   23.5717   15.1041   27.4234 N   0  0  0  0  0
   24.0002   15.8603   28.4882 N   0  0  0  0  0
   23.2657   15.6232   29.5660 N   0  0  0  0  0
   22.3663   14.7101   29.1806 N   0  0  0  0  0
    1.6639   -2.5157   -2.0861 H   0  0  0  0  0
    3.2784   -2.5838   -2.8079 H   0  0  0  0  0
    2.9094   -3.5623   -1.3763 H   0  0  0  0  0
    4.2611   -1.5388   -0.7893 H   0  0  0  0  0
    2.6839   -1.5561    0.0149 H   0  0  0  0  0
    3.2705   -0.0575   -2.5729 H   0  0  0  0  0
    1.7486   -0.0344   -1.6482 H   0  0  0  0  0
    3.0057    0.9095    0.2982 H   0  0  0  0  0
    4.4589    0.9618   -0.7051 H   0  0  0  0  0
    2.0357    2.3939   -1.7939 H   0  0  0  0  0
    5.1211    2.9869   -3.7373 H   0  0  0  0  0
    3.9667    2.1677   -5.3624 H   0  0  0  0  0
    2.2376    4.3601   -4.1239 H   0  0  0  0  0
    1.9615    3.7477   -5.7457 H   0  0  0  0  0
    3.3197    5.8302   -5.7643 H   0  0  0  0  0
    4.5519    5.0777   -4.7808 H   0  0  0  0  0
    4.5132    4.1335   -8.7356 H   0  0  0  0  0
    2.0737    5.3916   -7.6375 H   0  0  0  0  0
    3.3416    6.4378   -8.2658 H   0  0  0  0  0
    3.2299    5.3325  -10.4804 H   0  0  0  0  0
    1.7022    6.0653  -10.0382 H   0  0  0  0  0
    1.3741    3.8809  -11.1065 H   0  0  0  0  0
    2.4270    3.0947   -9.9532 H   0  0  0  0  0
    0.8560    3.4425   -8.1336 H   0  0  0  0  0
    0.1066    2.5871   -9.4542 H   0  0  0  0  0
   -0.2872    5.6253   -9.0936 H   0  0  0  0  0
   -2.5708    4.3047   -8.2729 H   0  0  0  0  0
   -3.2000    5.1425   -6.0513 H   0  0  0  0  0
   -2.5548    2.3746   -5.2730 H   0  0  0  0  0
   -5.2233    1.3631   -6.0071 H   0  0  0  0  0
   -2.3905    0.5366   -6.2660 H   0  0  0  0  0
   -2.1858   -0.4882   -3.3961 H   0  0  0  0  0
   -0.6656   -2.0830   -4.7863 H   0  0  0  0  0
    1.4245   -1.0890   -4.6878 H   0  0  0  0  0
    2.1506   -1.9578   -6.7467 H   0  0  0  0  0
    0.4614   -1.7952   -7.2240 H   0  0  0  0  0
    0.8584    0.3945   -8.2164 H   0  0  0  0  0
    3.6125    0.4601   -6.8729 H   0  0  0  0  0
    2.5665    1.8291   -7.3052 H   0  0  0  0  0
    1.9098   -1.2205   -9.4395 H   0  0  0  0  0
   -3.8920   -2.3753   -3.2126 H   0  0  0  0  0
   -3.2284   -3.0920   -4.6612 H   0  0  0  0  0
   -2.2653   -2.0005   -1.1731 H   0  0  0  0  0
   -0.7335   -3.3046    0.2535 H   0  0  0  0  0
    0.3978   -5.3201   -0.6427 H   0  0  0  0  0
   -0.0002   -6.0277   -2.9847 H   0  0  0  0  0
   -1.5326   -4.7430   -4.4291 H   0  0  0  0  0
   -5.5662    1.2820   -8.4739 H   0  0  0  0  0
   -3.9979    0.5128   -8.6887 H   0  0  0  0  0
   -6.2713   -0.6868   -7.0189 H   0  0  0  0  0
   -4.7462   -1.4730   -7.4066 H   0  0  0  0  0
   -5.3134   -1.3654   -9.8483 H   0  0  0  0  0
   -6.8718   -0.6601   -9.4687 H   0  0  0  0  0
   -8.4015   -1.0305   -7.9777 H   0  0  0  0  0
   -9.2725   -2.2769   -7.3022 H   0  0  0  0  0
   -9.1299   -4.2717   -8.6076 H   0  0  0  0  0
   -7.5445   -4.7914   -8.5940 H   0  0  0  0  0
   -1.4625    5.7473   -4.3124 H   0  0  0  0  0
   -1.0932    4.0484   -4.0853 H   0  0  0  0  0
   -4.0723    6.6287   -3.4800 H   0  0  0  0  0
   -5.5538    5.6822   -1.6984 H   0  0  0  0  0
   -5.8653    3.3234   -0.2095 H   0  0  0  0  0
   -4.8040    1.1025    0.1409 H   0  0  0  0  0
   -2.7740    0.4713   -1.1098 H   0  0  0  0  0
   -1.7783    2.0191   -2.7745 H   0  0  0  0  0
   -2.9460    3.5429  -11.4763 H   0  0  0  0  0
   -2.8623    3.1758   -9.7868 H   0  0  0  0  0
    1.5519    3.4962   -0.0900 H   0  0  0  0  0
    4.5720    3.9969    2.4764 H   0  0  0  0  0
    4.8633    1.6625    1.4793 H   0  0  0  0  0
    5.8000    2.4545    0.1901 H   0  0  0  0  0
    7.4375    3.1421    1.7090 H   0  0  0  0  0
    5.9730    1.0005    4.9590 H   0  0  0  0  0
    4.7958    1.6049    3.7933 H   0  0  0  0  0
    7.9307   -0.1868    3.2285 H   0  0  0  0  0
    7.2026   -1.2759    4.3969 H   0  0  0  0  0
    7.4451   -2.3679    0.5689 H   0  0  0  0  0
    3.7270   -0.4621    3.7487 H   0  0  0  0  0
    4.8818   -1.2634    4.8284 H   0  0  0  0  0
    4.0470   -4.1122    3.2297 H   0  0  0  0  0
    5.0623    4.9893   -0.2695 H   0  0  0  0  0
    6.2629    7.4452    2.7537 H   0  0  0  0  0
    3.6947    7.2354    2.9773 H   0  0  0  0  0
    3.9378    5.6437    3.6730 H   0  0  0  0  0
    4.8980    9.4315    4.6064 H   0  0  0  0  0
    5.0622    7.1136    8.0810 H   0  0  0  0  0
    4.5696    5.5388    6.1649 H   0  0  0  0  0
    6.4340    4.6090    2.7702 H   0  0  0  0  0
    9.7433    5.9618    4.2625 H   0  0  0  0  0
    7.8767    8.3809    3.9655 H   0  0  0  0  0
    9.1440    8.0102    2.8118 H   0  0  0  0  0
   10.8725    8.1760    4.6159 H   0  0  0  0  0
    9.6180    8.5026    5.8113 H   0  0  0  0  0
    8.9241   11.8176    4.7019 H   0  0  0  0  0
    8.2134   10.4684    5.5372 H   0  0  0  0  0
    7.1417    6.6563    5.5313 H   0  0  0  0  0
    9.5650    3.8529    5.2858 H   0  0  0  0  0
    8.8474    3.3446    8.2120 H   0  0  0  0  0
    8.6278    2.3051    6.8088 H   0  0  0  0  0
   10.3963    1.6291    7.9722 H   0  0  0  0  0
   11.3245    5.0611    5.8282 H   0  0  0  0  0
    9.1199    5.4849    8.7111 H   0  0  0  0  0
   10.1209    6.8169    9.2762 H   0  0  0  0  0
   10.8537    3.9022    9.5318 H   0  0  0  0  0
   12.1004    7.2351   10.5592 H   0  0  0  0  0
   12.3156    6.6558   12.2307 H   0  0  0  0  0
   11.1077    8.5021   13.0810 H   0  0  0  0  0
   10.8400    9.1291   11.4445 H   0  0  0  0  0
    8.3735    8.8825   11.7451 H   0  0  0  0  0
    8.6336    8.2048   13.3603 H   0  0  0  0  0
    7.1008   10.6820   12.7907 H   0  0  0  0  0
    7.4324    9.9175   14.3597 H   0  0  0  0  0
    8.1692   12.7697   13.4981 H   0  0  0  0  0
    8.7831   12.0332   14.9686 H   0  0  0  0  0
    6.0176   12.9202   14.3993 H   0  0  0  0  0
    7.8263   10.6438   16.5826 H   0  0  0  0  0
    6.6800   10.8741   17.8856 H   0  0  0  0  0
    7.6431   13.0433   18.4863 H   0  0  0  0  0
    8.6772   13.0607   17.0688 H   0  0  0  0  0
    9.8856   11.0316   17.9078 H   0  0  0  0  0
    8.8560   11.0117   19.3417 H   0  0  0  0  0
   10.6817   13.3388   18.5342 H   0  0  0  0  0
    9.6870   13.2705   19.9906 H   0  0  0  0  0
   10.9606   11.2391   20.7499 H   0  0  0  0  0
   11.9581   11.3305   19.2965 H   0  0  0  0  0
   12.7203   13.6287   19.9799 H   0  0  0  0  0
   11.7427   13.5066   21.4442 H   0  0  0  0  0
   13.0625   11.4818   22.1412 H   0  0  0  0  0
   14.0481   11.6335   20.6846 H   0  0  0  0  0
   14.7678   13.9259   21.4221 H   0  0  0  0  0
   13.7945   13.7534   22.8842 H   0  0  0  0  0
   15.1547   11.7419   23.5385 H   0  0  0  0  0
   16.1366   11.9435   22.0853 H   0  0  0  0  0
   16.8114   14.2330   22.8691 H   0  0  0  0  0
   15.8391   14.0148   24.3257 H   0  0  0  0  0
   17.2365   12.0211   24.9489 H   0  0  0  0  0
   18.2156   12.2631   23.5001 H   0  0  0  0  0
   18.8496   14.5511   24.3195 H   0  0  0  0  0
   17.8790   14.2949   25.7711 H   0  0  0  0  0
   19.3087   12.3200   26.3712 H   0  0  0  0  0
   20.2839   12.5926   24.9249 H   0  0  0  0  0
   20.8850   14.8810   25.7697 H   0  0  0  0  0
   19.9166   14.6004   27.2134 H   0  0  0  0  0
   21.3770   12.6301   27.8012 H   0  0  0  0  0
   22.3459   12.9281   26.3612 H   0  0  0  0  0
   21.6830   14.3685   29.8441 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 70  1  0  0  0
  5  6  1  0  0  0
  5159  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8160  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9161  1  0  0  0
 10 11  1  0  0  0
 10162  1  0  0  0
 10163  1  0  0  0
 11 12  1  0  0  0
 11164  1  0  0  0
 11165  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14166  1  0  0  0
 15 16  1  0  0  0
 15167  1  0  0  0
 15168  1  0  0  0
 16 17  1  0  0  0
 16169  1  0  0  0
 16170  1  0  0  0
 17 18  1  0  0  0
 17171  1  0  0  0
 17172  1  0  0  0
 18 19  1  0  0  0
 18173  1  0  0  0
 18174  1  0  0  0
 19 67  1  0  0  0
 19 20  1  0  0  0
 19175  1  0  0  0
 20 21  1  0  0  0
 20176  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 57  1  0  0  0
 23 24  1  0  0  0
 23177  1  0  0  0
 24 25  1  0  0  0
 24178  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 50  1  0  0  0
 27 28  1  0  0  0
 27179  1  0  0  0
 28 29  1  0  0  0
 28180  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 43  1  0  0  0
 31 32  1  0  0  0
 31181  1  0  0  0
 32 33  1  0  0  0
 32182  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 39  1  0  0  0
 35 36  1  0  0  0
 35183  1  0  0  0
 36 37  1  0  0  0
 36184  1  0  0  0
 36185  1  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 37186  1  0  0  0
 38 39  1  0  0  0
 38187  1  0  0  0
 38188  1  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 42189  1  0  0  0
 43 44  1  0  0  0
 43190  1  0  0  0
 43191  1  0  0  0
 44 45  2  0  0  0
 44 49  1  0  0  0
 45 46  1  0  0  0
 45192  1  0  0  0
 46 47  2  0  0  0
 46193  1  0  0  0
 47 48  1  0  0  0
 47194  1  0  0  0
 48 49  2  0  0  0
 48195  1  0  0  0
 49196  1  0  0  0
 50 51  1  0  0  0
 50197  1  0  0  0
 50198  1  0  0  0
 51 52  1  0  0  0
 51199  1  0  0  0
 51200  1  0  0  0
 52 53  1  0  0  0
 52201  1  0  0  0
 52202  1  0  0  0
 53 54  2  0  0  0
 54 56  1  0  0  0
 54 55  1  0  0  0
 55203  1  0  0  0
 55204  1  0  0  0
 56205  1  0  0  0
 56206  1  0  0  0
 57 58  1  0  0  0
 57207  1  0  0  0
 57208  1  0  0  0
 58 66  1  0  0  0
 58 59  2  0  0  0
 59 60  1  0  0  0
 59209  1  0  0  0
 60 61  1  0  0  0
 60210  1  0  0  0
 61 66  1  0  0  0
 61 62  2  0  0  0
 62 63  1  0  0  0
 62211  1  0  0  0
 63 64  2  0  0  0
 63212  1  0  0  0
 64 65  1  0  0  0
 64213  1  0  0  0
 65 66  2  0  0  0
 65214  1  0  0  0
 67 69  1  0  0  0
 67 68  2  0  0  0
 69215  1  0  0  0
 69216  1  0  0  0
 70 71  1  0  0  0
 70217  1  0  0  0
 71 73  1  0  0  0
 71 72  2  0  0  0
 73 88  1  0  0  0
 73 74  1  0  0  0
 73218  1  0  0  0
 74 75  1  0  0  0
 74219  1  0  0  0
 74220  1  0  0  0
 75 76  1  0  0  0
 75221  1  0  0  0
 76 78  1  0  0  0
 76 77  2  0  0  0
 78 79  1  0  0  0
 78222  1  0  0  0
 78223  1  0  0  0
 79 84  1  0  0  0
 79 80  1  0  0  0
 80 81  1  0  0  0
 80224  1  0  0  0
 80225  1  0  0  0
 81 83  1  0  0  0
 81 82  2  0  0  0
 83226  1  0  0  0
 84 85  1  0  0  0
 84227  1  0  0  0
 84228  1  0  0  0
 85 87  1  0  0  0
 85 86  2  0  0  0
 87229  1  0  0  0
 88 89  1  0  0  0
 88230  1  0  0  0
 89 91  1  0  0  0
 89 90  2  0  0  0
 91 98  1  0  0  0
 91 92  1  0  0  0
 91231  1  0  0  0
 92 93  1  0  0  0
 92232  1  0  0  0
 92233  1  0  0  0
 93 94  2  0  0  0
 93 97  1  0  0  0
 94 95  1  0  0  0
 94234  1  0  0  0
 95 96  2  0  0  0
 96 97  1  0  0  0
 96235  1  0  0  0
 97236  1  0  0  0
 98 99  1  0  0  0
 98237  1  0  0  0
 99101  1  0  0  0
 99100  2  0  0  0
101107  1  0  0  0
101102  1  0  0  0
101238  1  0  0  0
102103  1  0  0  0
102239  1  0  0  0
102240  1  0  0  0
103104  1  0  0  0
103241  1  0  0  0
103242  1  0  0  0
104106  1  0  0  0
104105  2  0  0  0
106243  1  0  0  0
106244  1  0  0  0
107108  1  0  0  0
107245  1  0  0  0
108110  1  0  0  0
108109  2  0  0  0
110113  1  0  0  0
110111  1  0  0  0
110246  1  0  0  0
111112  1  0  0  0
111247  1  0  0  0
111248  1  0  0  0
112249  1  0  0  0
113114  1  0  0  0
113250  1  0  0  0
114116  1  0  0  0
114115  2  0  0  0
116117  1  0  0  0
116251  1  0  0  0
116252  1  0  0  0
117118  1  0  0  0
117253  1  0  0  0
118120  1  0  0  0
118119  2  0  0  0
120121  1  0  0  0
120254  1  0  0  0
120255  1  0  0  0
121122  1  0  0  0
122123  1  0  0  0
122256  1  0  0  0
122257  1  0  0  0
123124  1  0  0  0
123258  1  0  0  0
123259  1  0  0  0
124125  1  0  0  0
125126  1  0  0  0
125260  1  0  0  0
125261  1  0  0  0
126127  1  0  0  0
126262  1  0  0  0
126263  1  0  0  0
127128  1  0  0  0
127264  1  0  0  0
128130  1  0  0  0
128129  2  0  0  0
130131  1  0  0  0
130265  1  0  0  0
130266  1  0  0  0
131132  1  0  0  0
131267  1  0  0  0
131268  1  0  0  0
132133  1  0  0  0
132269  1  0  0  0
132270  1  0  0  0
133134  1  0  0  0
133271  1  0  0  0
133272  1  0  0  0
134135  1  0  0  0
134273  1  0  0  0
134274  1  0  0  0
135136  1  0  0  0
135275  1  0  0  0
135276  1  0  0  0
136137  1  0  0  0
136277  1  0  0  0
136278  1  0  0  0
137138  1  0  0  0
137279  1  0  0  0
137280  1  0  0  0
138139  1  0  0  0
138281  1  0  0  0
138282  1  0  0  0
139140  1  0  0  0
139283  1  0  0  0
139284  1  0  0  0
140141  1  0  0  0
140285  1  0  0  0
140286  1  0  0  0
141142  1  0  0  0
141287  1  0  0  0
141288  1  0  0  0
142143  1  0  0  0
142289  1  0  0  0
142290  1  0  0  0
143144  1  0  0  0
143291  1  0  0  0
143292  1  0  0  0
144145  1  0  0  0
144293  1  0  0  0
144294  1  0  0  0
145149  1  0  0  0
145146  2  0  0  0
146147  1  0  0  0
147148  2  0  0  0
148149  1  0  0  0
149295  1  0  0  0
M  END

>  <Chemical Name>
BDBM50389782

>  <PubChem CID>
91929812

>  <Formula>
C96H146N28O25

>  <Molecular Weight>
2092.395000

>  <IUPAC Name>
2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid

>  <XlogP>
-3.0

>  <Hydrogen Bond Donors>
25

>  <Hydrogen Bond Acceptors>
31

>  <Canonical SMILES>
CCCCC(C(=O)NC1CCC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2CC(CN2C1=O)O)CC3=CC=CC=C3)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)N)NC(=O)C(CNC(=O)CN(CC(=O)O)CC(=O)O)NC(=O)C(CC6=CN=CN6)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCC7=NN=NN7

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)N[C@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]2C[C@H](CN2C1=O)O)CC3=CC=CC=C3)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)N)NC(=O)[C@H](CNC(=O)CN(CC(=O)O)CC(=O)O)NC(=O)[C@H](CC6=CN=CN6)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCC7=NN=NN7

>  <InChI Std. ID>
InChI=1S/C96H146N28O25/c1-2-3-28-66(86(138)114-69-35-37-79(129)102-38-23-22-30-65(85(98)137)110-90(142)71(45-60-48-105-64-29-21-20-27-63(60)64)115-87(139)67(31-24-39-104-96(99)100)111-89(141)70(44-59-25-16-15-17-26-59)117-94(146)75-47-62(126)52-124(75)95(69)147)112-92(144)73(50-106-81(131)53-123(54-83(133)134)55-84(135)136)118-91(143)72(46-61-49-101-58-108-61)116-88(140)68(34-36-76(97)127)113-93(145)74(56-125)109-80(130)51-107-82(132)57-149-43-42-148-41-40-103-78(128)33-19-14-12-10-8-6-4-5-7-9-11-13-18-32-77-119-121-122-120-77/h15-17,20-21,25-27,29,48-49,58,62,65-75,105,125-126H,2-14,18-19,22-24,28,30-47,50-57H2,1H3,(H2,97,127)(H2,98,137)(H,101,108)(H,102,129)(H,103,128)(H,106,131)(H,107,132)(H,109,130)(H,110,142)(H,111,141)(H,112,144)(H,113,145)(H,114,138)(H,115,139)(H,116,140)(H,117,146)(H,118,143)(H,133,134)(H,135,136)(H4,99,100,104)(H,119,120,121,122)/t62-,65+,66+,67+,68+,69+,70-,71+,72+,73+,74+,75+/m1/s1

>  <InChI Key>
BGQGGVJRXUWNNU-UVBMYVOISA-N

