
 CHEMBL500037

304306  0  0  0  0  0  0  0  0999 V2000
   -7.7745   16.7236   -0.9845 C   0  0  0  0  0
   -7.5901   15.2136   -1.1591 C   0  0  0  0  0
   -8.3577   14.7640   -2.4123 C   0  0  0  0  0
   -6.0968   14.8164   -1.2511 C   0  0  0  0  0
   -5.2434   15.3895   -0.0904 C   0  0  0  0  0
   -4.5212   16.3727   -0.2817 O   0  0  0  0  0
   -5.2917   14.8645    1.1622 N   0  0  0  0  0
   -6.1785   13.8421    1.6883 C   0  0  0  0  0
   -5.7298   13.3828    3.0706 C   0  0  0  0  0
   -4.6443   13.7280    3.5451 O   0  0  0  0  0
   -6.4786   12.4837    3.7725 N   0  0  0  0  0
   -7.9513   12.3906    3.9092 C   0  0  0  0  0
   -8.5497   13.6317    4.6268 C   0  0  0  0  0
   -9.1574   14.7152    3.7451 C   0  0  0  0  0
   -9.5101   13.2196    5.6073 O   0  0  0  0  0
   -8.7239   11.9323    2.6446 C   0  0  0  0  0
   -8.4139   12.2987    1.5078 O   0  0  0  0  0
   -9.8120   11.1201    2.7377 N   0  0  0  0  0
  -10.4189   10.4855    3.9013 C   0  0  0  0  0
  -11.5605   11.3278    4.4723 C   0  0  0  0  0
  -11.6994   12.5204    4.1780 O   0  0  0  0  0
  -12.3841   10.8223    5.4290 N   0  0  0  0  0
  -12.6200    9.4425    5.8681 C   0  0  0  0  0
  -13.2180    8.5566    4.7662 C   0  0  0  0  0
  -13.8814    7.3176    5.3751 C   0  0  0  0  0
  -14.6456    6.3096    4.0673 S   0  0  0  0  0
  -15.4442    5.0726    5.1200 C   0  0  0  0  0
  -11.3547    8.8269    6.4999 C   0  0  0  0  0
  -10.4873    8.2898    5.8049 O   0  0  0  0  0
  -11.1005    8.9292    7.8317 N   0  0  0  0  0
  -11.9413    9.3936    8.9416 C   0  0  0  0  0
  -12.2283   10.9000    8.8888 C   0  0  0  0  0
  -12.6185   11.4400   10.2712 C   0  0  0  0  0
  -12.8384   12.9536   10.2410 C   0  0  0  0  0
  -13.1974   13.4839   11.6285 C   0  0  0  0  0
  -13.3931   14.9280   11.5830 N   0  0  0  0  0
  -13.1990    8.5068    8.9989 C   0  0  0  0  0
  -14.3165    8.9444    8.7111 O   0  0  0  0  0
  -13.0947    7.1654    9.2478 N   0  0  0  0  0
  -12.2475    6.5086   10.2528 C   0  0  0  0  0
  -10.7380    6.5304    9.9892 C   0  0  0  0  0
  -10.0225    5.4300   10.7876 C   0  0  0  0  0
   -8.5237    5.3945   10.4826 C   0  0  0  0  0
   -7.8316    4.2802   11.2683 C   0  0  0  0  0
   -6.4062    4.2299   10.9650 N   0  0  0  0  0
  -12.6665    7.1025   11.6070 C   0  0  0  0  0
  -12.0346    8.0358   12.1118 O   0  0  0  0  0
  -13.8480    6.7405   12.1929 N   0  0  0  0  0
  -14.5703    5.4537   12.1566 C   0  0  0  0  0
  -14.9962    4.8839   10.7850 C   0  0  0  0  0
  -16.1579    3.9011   10.9091 C   0  0  0  0  0
  -15.4069    5.9279    9.8917 O   0  0  0  0  0
  -13.6823    4.4779   12.9385 C   0  0  0  0  0
  -12.7302    3.9066   12.3982 O   0  0  0  0  0
  -13.8083    4.3349   14.2896 N   0  0  0  0  0
  -14.9448    4.6529   15.1722 C   0  0  0  0  0
  -15.3571    6.1348   15.2415 C   0  0  0  0  0
  -14.2611    7.0138   14.9781 O   0  0  0  0  0
  -16.0961    3.7340   14.7414 C   0  0  0  0  0
  -16.9949    4.1354   13.9971 O   0  0  0  0  0
  -16.0763    2.3928   15.0023 N   0  0  0  0  0
  -15.5557    1.6768   16.1818 C   0  0  0  0  0
  -14.0446    1.7573   16.4280 C   0  0  0  0  0
  -13.5480    0.6920   17.3814 C   0  0  0  0  0
  -13.2427   -0.5935   16.9142 C   0  0  0  0  0
  -12.7832   -1.5756   17.7937 C   0  0  0  0  0
  -12.6239   -1.2834   19.1467 C   0  0  0  0  0
  -12.9294   -0.0099   19.6231 C   0  0  0  0  0
  -13.3921    0.9735   18.7462 C   0  0  0  0  0
  -16.3867    2.2064   17.3584 C   0  0  0  0  0
  -16.1803    3.3328   17.8236 O   0  0  0  0  0
  -17.4715    1.5281   17.8198 N   0  0  0  0  0
  -17.9775    0.1820   17.5246 C   0  0  0  0  0
  -18.5715    0.0730   16.1150 C   0  0  0  0  0
  -19.4999   -1.1375   15.9864 C   0  0  0  0  0
  -19.6725   -1.5210   14.5390 C   0  0  0  0  0
  -20.6563   -1.2210   13.8731 O   0  0  0  0  0
  -18.6198   -2.1952   13.9965 N   0  0  0  0  0
  -16.8841   -0.8753   17.7991 C   0  0  0  0  0
  -16.4730   -1.6104   16.8944 O   0  0  0  0  0
  -16.3123   -1.0118   19.0318 N   0  0  0  0  0
  -16.9083   -0.8346   20.3684 C   0  0  0  0  0
  -17.3727    0.5856   20.6944 C   0  0  0  0  0
  -17.4358    0.8640   22.2000 C   0  0  0  0  0
  -17.9775    2.2722   22.4582 C   0  0  0  0  0
  -17.7679    2.6564   23.8401 N   0  0  0  0  0
  -16.6586    3.2848   24.2879 C   0  0  0  0  0
  -15.5244    3.4198   23.7102 N   0  0  0  0  0
  -16.8446    3.8077   25.5138 N   0  0  0  0  0
  -18.0239   -1.8854   20.4252 C   0  0  0  0  0
  -19.1774   -1.6159   20.0711 O   0  0  0  0  0
  -17.7327   -3.2066   20.6173 N   0  0  0  0  0
  -16.8376   -3.8116   21.6175 C   0  0  0  0  0
  -15.3564   -3.4812   21.4934 C   0  0  0  0  0
  -17.4270   -3.4428   22.9865 C   0  0  0  0  0
  -17.1039   -2.3928   23.5527 O   0  0  0  0  0
  -18.4606   -4.1403   23.5377 N   0  0  0  0  0
  -19.0002   -5.4892   23.2906 C   0  0  0  0  0
  -19.4839   -5.7485   21.8577 C   0  0  0  0  0
  -20.3431   -7.0129   21.7366 C   0  0  0  0  0
  -20.7700   -7.2426   20.2836 C   0  0  0  0  0
  -21.5834   -8.5266   20.1359 C   0  0  0  0  0
  -21.9748   -8.7112   18.7443 N   0  0  0  0  0
  -17.9487   -6.5094   23.7607 C   0  0  0  0  0
  -16.9804   -6.7946   23.0498 O   0  0  0  0  0
  -17.9711   -7.0331   25.0163 N   0  0  0  0  0
  -18.9202   -6.9167   26.1363 C   0  0  0  0  0
  -19.2059   -5.4847   26.6010 C   0  0  0  0  0
  -19.5376   -5.4737   27.9875 O   0  0  0  0  0
  -20.2140   -7.6632   25.8211 C   0  0  0  0  0
  -21.0319   -7.3643   24.9639 O   0  0  0  0  0
  -20.3487   -8.8111   26.5147 O   0  0  0  0  0
   -5.9512   13.3603   -1.3371 N   0  0  0  0  0
   -4.8588   12.6616   -1.7505 C   0  0  0  0  0
   -4.9756   11.4474   -1.9506 O   0  0  0  0  0
   -3.5110   13.3829   -1.8917 C   0  0  0  0  0
   -2.5323   12.3842   -2.2910 N   0  0  0  0  0
   -2.2664   12.1722   -3.6245 C   0  0  0  0  0
   -2.5467   12.9797   -4.5071 O   0  0  0  0  0
   -1.5722   10.8347   -3.9303 C   0  0  0  0  0
   -2.5291    9.9918   -4.7795 C   0  0  0  0  0
   -3.0780    8.8310   -3.9931 C   0  0  0  0  0
   -2.7968    7.6670   -4.2566 O   0  0  0  0  0
   -3.8752    9.1313   -2.9356 N   0  0  0  0  0
   -0.3495   11.1756   -4.6649 N   0  0  0  0  0
    0.7083   10.4204   -5.0504 C   0  0  0  0  0
    1.2531   10.8064   -6.0954 O   0  0  0  0  0
    1.3698    9.2791   -4.2115 C   0  0  0  0  0
    0.4599    8.4125   -3.3398 C   0  0  0  0  0
    1.1770    7.3517   -2.5352 C   0  0  0  0  0
    1.8557    7.6798   -1.3567 C   0  0  0  0  0
    2.4479    6.6613   -0.6250 C   0  0  0  0  0
    2.4125    5.3624   -0.9845 N   0  0  0  0  0
    1.7657    5.0676   -2.1319 C   0  0  0  0  0
    1.1391    6.0126   -2.9294 C   0  0  0  0  0
    2.0664    8.4263   -5.1948 N   0  0  0  0  0
    3.2683    8.5523   -5.8166 C   0  0  0  0  0
    3.4249    7.8460   -6.8229 O   0  0  0  0  0
    4.4789    9.3163   -5.2389 C   0  0  0  0  0
    4.2483   10.7371   -4.7138 C   0  0  0  0  0
    5.5347   11.5311   -4.6188 C   0  0  0  0  0
    5.9965   12.2664   -5.7188 C   0  0  0  0  0
    7.2053   12.9593   -5.6447 C   0  0  0  0  0
    7.9598   12.9262   -4.4733 C   0  0  0  0  0
    7.5074   12.2008   -3.3732 C   0  0  0  0  0
    6.3011   11.5043   -3.4449 C   0  0  0  0  0
    5.0906    8.4391   -4.2366 N   0  0  0  0  0
    6.1608    7.5998   -4.3306 C   0  0  0  0  0
    6.3319    6.8252   -3.3825 O   0  0  0  0  0
    7.1675    7.6338   -5.5013 C   0  0  0  0  0
    6.5575    7.1863   -6.8378 C   0  0  0  0  0
    7.5708    6.6836   -7.7148 O   0  0  0  0  0
    7.8703    8.9373   -5.5623 N   0  0  0  0  0
   -7.3528   17.0696   -0.0359 H   0  0  0  0  0
   -8.8382   16.9858   -0.9793 H   0  0  0  0  0
   -7.2943   17.2778   -1.7979 H   0  0  0  0  0
   -8.0538   14.7169   -0.2993 H   0  0  0  0  0
   -7.9326   15.2095   -3.3182 H   0  0  0  0  0
   -9.4101   15.0615   -2.3508 H   0  0  0  0  0
   -8.3381   13.6760   -2.5296 H   0  0  0  0  0
   -5.6711   15.2240   -2.1775 H   0  0  0  0  0
   -4.6806   15.3186    1.8361 H   0  0  0  0  0
   -6.1535   12.9734    1.0328 H   0  0  0  0  0
   -7.1682   14.2860    1.7309 H   0  0  0  0  0
   -5.9881   12.2529    4.6304 H   0  0  0  0  0
   -8.0312   11.5539    4.6123 H   0  0  0  0  0
   -7.7527   14.1027    5.2155 H   0  0  0  0  0
   -9.9312   14.3172    3.0823 H   0  0  0  0  0
   -8.4006   15.2202    3.1438 H   0  0  0  0  0
   -9.6459   15.4746    4.3664 H   0  0  0  0  0
  -10.4029   13.3381    5.2147 H   0  0  0  0  0
  -10.2738   10.9688    1.8481 H   0  0  0  0  0
   -9.6670   10.3319    4.6743 H   0  0  0  0  0
  -10.8005    9.5278    3.5485 H   0  0  0  0  0
  -13.0871   11.4973    5.7105 H   0  0  0  0  0
  -13.3872    9.5495    6.6303 H   0  0  0  0  0
  -12.4520    8.2473    4.0478 H   0  0  0  0  0
  -13.9658    9.1361    4.2087 H   0  0  0  0  0
  -14.6608    7.6185    6.0827 H   0  0  0  0  0
  -13.1451    6.7053    5.9050 H   0  0  0  0  0
  -15.9700    4.3496    4.4910 H   0  0  0  0  0
  -16.1710    5.5491    5.7832 H   0  0  0  0  0
  -14.6976    4.5394    5.7144 H   0  0  0  0  0
  -10.2089    8.5208    8.0830 H   0  0  0  0  0
  -11.3570    9.2156    9.8460 H   0  0  0  0  0
  -13.0280   11.1343    8.1796 H   0  0  0  0  0
  -11.3310   11.4291    8.5428 H   0  0  0  0  0
  -11.8267   11.2050   10.9933 H   0  0  0  0  0
  -13.5312   10.9431   10.6209 H   0  0  0  0  0
  -13.6398   13.1933    9.5310 H   0  0  0  0  0
  -11.9273   13.4468    9.8791 H   0  0  0  0  0
  -12.4003   13.2489   12.3426 H   0  0  0  0  0
  -14.1169   13.0092   11.9871 H   0  0  0  0  0
  -12.5303   15.3819   11.2852 H   0  0  0  0  0
  -13.5849   15.2714   12.5233 H   0  0  0  0  0
  -14.0337    6.7591    9.2220 H   0  0  0  0  0
  -12.5331    5.4599   10.2206 H   0  0  0  0  0
  -10.2864    7.4888   10.2570 H   0  0  0  0  0
  -10.5543    6.3619    8.9215 H   0  0  0  0  0
  -10.4615    4.4548   10.5434 H   0  0  0  0  0
  -10.1746    5.5936   11.8612 H   0  0  0  0  0
   -8.0751    6.3634   10.7350 H   0  0  0  0  0
   -8.3740    5.2385    9.4069 H   0  0  0  0  0
   -8.2793    3.3101   11.0261 H   0  0  0  0  0
   -7.9607    4.4388   12.3444 H   0  0  0  0  0
   -6.2731    4.0764    9.9659 H   0  0  0  0  0
   -5.9788    5.1324   11.1697 H   0  0  0  0  0
  -13.9512    7.2288   13.0856 H   0  0  0  0  0
  -15.4904    5.6609   12.6969 H   0  0  0  0  0
  -14.1824    4.3425   10.2972 H   0  0  0  0  0
  -17.0543    4.3975   11.2955 H   0  0  0  0  0
  -15.9047    3.0598   11.5606 H   0  0  0  0  0
  -16.4258    3.5062    9.9228 H   0  0  0  0  0
  -16.0727    6.4736   10.3543 H   0  0  0  0  0
  -13.1070    3.7034   14.6561 H   0  0  0  0  0
  -14.6137    4.3965   16.1763 H   0  0  0  0  0
  -15.7500    6.3648   16.2388 H   0  0  0  0  0
  -16.1572    6.3934   14.5433 H   0  0  0  0  0
  -13.5685    6.8293   15.6392 H   0  0  0  0  0
  -16.8939    1.9624   14.5827 H   0  0  0  0  0
  -15.7969    0.6349   15.9809 H   0  0  0  0  0
  -13.7369    2.7236   16.8347 H   0  0  0  0  0
  -13.5089    1.6420   15.4775 H   0  0  0  0  0
  -13.3602   -0.8430   15.8614 H   0  0  0  0  0
  -12.5434   -2.5677   17.4186 H   0  0  0  0  0
  -12.2526   -2.0453   19.8275 H   0  0  0  0  0
  -12.7979    0.2217   20.6775 H   0  0  0  0  0
  -13.6200    1.9634   19.1376 H   0  0  0  0  0
  -18.0024    2.0721   18.4889 H   0  0  0  0  0
  -18.7935    0.0163   18.2324 H   0  0  0  0  0
  -17.7808    0.0179   15.3608 H   0  0  0  0  0
  -19.1463    0.9782   15.8797 H   0  0  0  0  0
  -20.4832   -0.9170   16.4160 H   0  0  0  0  0
  -19.1105   -2.0104   16.5227 H   0  0  0  0  0
  -17.8358   -2.5216   14.5496 H   0  0  0  0  0
  -18.6989   -2.5082   13.0371 H   0  0  0  0  0
  -15.5858   -1.7190   18.9933 H   0  0  0  0  0
  -16.1176   -1.0802   21.0708 H   0  0  0  0  0
  -18.3612    0.7887   20.2724 H   0  0  0  0  0
  -16.6622    1.3012   20.2650 H   0  0  0  0  0
  -16.4335    0.7522   22.6310 H   0  0  0  0  0
  -18.0796    0.1298   22.6983 H   0  0  0  0  0
  -19.0532    2.2844   22.2457 H   0  0  0  0  0
  -17.5208    3.0075   21.7848 H   0  0  0  0  0
  -18.6058    3.0272   24.2770 H   0  0  0  0  0
  -15.5470    2.9618   22.8004 H   0  0  0  0  0
  -17.2263    3.1366   26.1679 H   0  0  0  0  0
  -15.9577    4.1652   25.8580 H   0  0  0  0  0
  -18.5799   -3.7383   20.4647 H   0  0  0  0  0
  -16.9078   -4.8859   21.4602 H   0  0  0  0  0
  -15.0779   -2.5318   21.9561 H   0  0  0  0  0
  -15.0333   -3.4786   20.4481 H   0  0  0  0  0
  -14.7685   -4.2419   22.0212 H   0  0  0  0  0
  -18.7602   -3.6937   24.3951 H   0  0  0  0  0
  -19.8790   -5.5426   23.9307 H   0  0  0  0  0
  -18.6460   -5.8651   21.1673 H   0  0  0  0  0
  -20.0756   -4.8903   21.5172 H   0  0  0  0  0
  -21.2351   -6.9158   22.3650 H   0  0  0  0  0
  -19.7799   -7.8831   22.0939 H   0  0  0  0  0
  -19.8793   -7.2963   19.6443 H   0  0  0  0  0
  -21.3608   -6.3840   19.9397 H   0  0  0  0  0
  -22.4785   -8.4863   20.7658 H   0  0  0  0  0
  -20.9869   -9.3878   20.4559 H   0  0  0  0  0
  -22.5721   -7.9402   18.4471 H   0  0  0  0  0
  -22.5395   -9.5557   18.6588 H   0  0  0  0  0
  -17.2003   -7.6758   25.1654 H   0  0  0  0  0
  -18.4373   -7.4490   26.9666 H   0  0  0  0  0
  -20.0374   -5.0247   26.0599 H   0  0  0  0  0
  -18.3154   -4.8594   26.4777 H   0  0  0  0  0
  -19.6473   -4.5439   28.2579 H   0  0  0  0  0
  -21.1779   -9.2136   26.1800 H   0  0  0  0  0
   -6.7826   12.7877   -1.2324 H   0  0  0  0  0
   -3.1962   13.7669   -0.9190 H   0  0  0  0  0
   -3.5803   14.1855   -2.6291 H   0  0  0  0  0
   -2.4285   11.6056   -1.6510 H   0  0  0  0  0
   -1.3078   10.3627   -2.9895 H   0  0  0  0  0
   -2.0156    9.5718   -5.6536 H   0  0  0  0  0
   -3.3795   10.5669   -5.1657 H   0  0  0  0  0
   -4.3479   10.0295   -2.8099 H   0  0  0  0  0
   -4.3179    8.3489   -2.4678 H   0  0  0  0  0
   -0.5029   11.9195   -5.3464 H   0  0  0  0  0
    2.1070    9.7509   -3.5658 H   0  0  0  0  0
   -0.3119    7.9438   -3.9568 H   0  0  0  0  0
   -0.0503    9.0231   -2.5954 H   0  0  0  0  0
    1.9080    8.7000   -0.9918 H   0  0  0  0  0
    2.9754    6.8681    0.3021 H   0  0  0  0  0
    1.7560    4.0150   -2.4004 H   0  0  0  0  0
    0.6216    5.6993   -3.8306 H   0  0  0  0  0
    1.4518    7.8736   -5.7836 H   0  0  0  0  0
    5.1609    9.4100   -6.0862 H   0  0  0  0  0
    3.8037   10.7342   -3.7150 H   0  0  0  0  0
    3.5602   11.2823   -5.3665 H   0  0  0  0  0
    5.4232   12.2991   -6.6433 H   0  0  0  0  0
    7.5624   13.5216   -6.5038 H   0  0  0  0  0
    8.9033   13.4631   -4.4197 H   0  0  0  0  0
    8.0981   12.1724   -2.4612 H   0  0  0  0  0
    5.9705   10.9306   -2.5818 H   0  0  0  0  0
    4.5198    8.1976   -3.4344 H   0  0  0  0  0
    7.9450    6.9016   -5.2446 H   0  0  0  0  0
    6.0587    8.0072   -7.3581 H   0  0  0  0  0
    5.8319    6.3814   -6.6811 H   0  0  0  0  0
    7.1511    6.5657   -8.5835 H   0  0  0  0  0
    8.2903    9.1214   -4.6513 H   0  0  0  0  0
    7.2142    9.6971   -5.7180 H   0  0  0  0  0
  1  2  1  0  0  0
  1154  1  0  0  0
  1155  1  0  0  0
  1156  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2157  1  0  0  0
  3158  1  0  0  0
  3159  1  0  0  0
  3160  1  0  0  0
  4113  1  0  0  0
  4  5  1  0  0  0
  4161  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7162  1  0  0  0
  8  9  1  0  0  0
  8163  1  0  0  0
  8164  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11165  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12166  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 13167  1  0  0  0
 14168  1  0  0  0
 14169  1  0  0  0
 14170  1  0  0  0
 15171  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18172  1  0  0  0
 19 20  1  0  0  0
 19173  1  0  0  0
 19174  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22175  1  0  0  0
 23 28  1  0  0  0
 23 24  1  0  0  0
 23176  1  0  0  0
 24 25  1  0  0  0
 24177  1  0  0  0
 24178  1  0  0  0
 25 26  1  0  0  0
 25179  1  0  0  0
 25180  1  0  0  0
 26 27  1  0  0  0
 27181  1  0  0  0
 27182  1  0  0  0
 27183  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 30184  1  0  0  0
 31 37  1  0  0  0
 31 32  1  0  0  0
 31185  1  0  0  0
 32 33  1  0  0  0
 32186  1  0  0  0
 32187  1  0  0  0
 33 34  1  0  0  0
 33188  1  0  0  0
 33189  1  0  0  0
 34 35  1  0  0  0
 34190  1  0  0  0
 34191  1  0  0  0
 35 36  1  0  0  0
 35192  1  0  0  0
 35193  1  0  0  0
 36194  1  0  0  0
 36195  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 40  1  0  0  0
 39196  1  0  0  0
 40 46  1  0  0  0
 40 41  1  0  0  0
 40197  1  0  0  0
 41 42  1  0  0  0
 41198  1  0  0  0
 41199  1  0  0  0
 42 43  1  0  0  0
 42200  1  0  0  0
 42201  1  0  0  0
 43 44  1  0  0  0
 43202  1  0  0  0
 43203  1  0  0  0
 44 45  1  0  0  0
 44204  1  0  0  0
 44205  1  0  0  0
 45206  1  0  0  0
 45207  1  0  0  0
 46 48  1  0  0  0
 46 47  2  0  0  0
 48 49  1  0  0  0
 48208  1  0  0  0
 49 53  1  0  0  0
 49 50  1  0  0  0
 49209  1  0  0  0
 50 52  1  0  0  0
 50 51  1  0  0  0
 50210  1  0  0  0
 51211  1  0  0  0
 51212  1  0  0  0
 51213  1  0  0  0
 52214  1  0  0  0
 53 55  1  0  0  0
 53 54  2  0  0  0
 55 56  1  0  0  0
 55215  1  0  0  0
 56 59  1  0  0  0
 56 57  1  0  0  0
 56216  1  0  0  0
 57 58  1  0  0  0
 57217  1  0  0  0
 57218  1  0  0  0
 58219  1  0  0  0
 59 61  1  0  0  0
 59 60  2  0  0  0
 61 62  1  0  0  0
 61220  1  0  0  0
 62 70  1  0  0  0
 62 63  1  0  0  0
 62221  1  0  0  0
 63 64  1  0  0  0
 63222  1  0  0  0
 63223  1  0  0  0
 64 65  2  0  0  0
 64 69  1  0  0  0
 65 66  1  0  0  0
 65224  1  0  0  0
 66 67  2  0  0  0
 66225  1  0  0  0
 67 68  1  0  0  0
 67226  1  0  0  0
 68 69  2  0  0  0
 68227  1  0  0  0
 69228  1  0  0  0
 70 72  1  0  0  0
 70 71  2  0  0  0
 72 73  1  0  0  0
 72229  1  0  0  0
 73 79  1  0  0  0
 73 74  1  0  0  0
 73230  1  0  0  0
 74 75  1  0  0  0
 74231  1  0  0  0
 74232  1  0  0  0
 75 76  1  0  0  0
 75233  1  0  0  0
 75234  1  0  0  0
 76 78  1  0  0  0
 76 77  2  0  0  0
 78235  1  0  0  0
 78236  1  0  0  0
 79 81  1  0  0  0
 79 80  2  0  0  0
 81 82  1  0  0  0
 81237  1  0  0  0
 82 90  1  0  0  0
 82 83  1  0  0  0
 82238  1  0  0  0
 83 84  1  0  0  0
 83239  1  0  0  0
 83240  1  0  0  0
 84 85  1  0  0  0
 84241  1  0  0  0
 84242  1  0  0  0
 85 86  1  0  0  0
 85243  1  0  0  0
 85244  1  0  0  0
 86 87  1  0  0  0
 86245  1  0  0  0
 87 89  1  0  0  0
 87 88  2  0  0  0
 88246  1  0  0  0
 89247  1  0  0  0
 89248  1  0  0  0
 90 92  1  0  0  0
 90 91  2  0  0  0
 92 93  1  0  0  0
 92249  1  0  0  0
 93 95  1  0  0  0
 93 94  1  0  0  0
 93250  1  0  0  0
 94251  1  0  0  0
 94252  1  0  0  0
 94253  1  0  0  0
 95 97  1  0  0  0
 95 96  2  0  0  0
 97 98  1  0  0  0
 97254  1  0  0  0
 98104  1  0  0  0
 98 99  1  0  0  0
 98255  1  0  0  0
 99100  1  0  0  0
 99256  1  0  0  0
 99257  1  0  0  0
100101  1  0  0  0
100258  1  0  0  0
100259  1  0  0  0
101102  1  0  0  0
101260  1  0  0  0
101261  1  0  0  0
102103  1  0  0  0
102262  1  0  0  0
102263  1  0  0  0
103264  1  0  0  0
103265  1  0  0  0
104106  1  0  0  0
104105  2  0  0  0
106107  1  0  0  0
106266  1  0  0  0
107110  1  0  0  0
107108  1  0  0  0
107267  1  0  0  0
108109  1  0  0  0
108268  1  0  0  0
108269  1  0  0  0
109270  1  0  0  0
110112  1  0  0  0
110111  2  0  0  0
112271  1  0  0  0
113114  1  0  0  0
113272  1  0  0  0
114116  1  0  0  0
114115  2  0  0  0
116117  1  0  0  0
116273  1  0  0  0
116274  1  0  0  0
117118  1  0  0  0
117275  1  0  0  0
118120  1  0  0  0
118119  2  0  0  0
120125  1  0  0  0
120121  1  0  0  0
120276  1  0  0  0
121122  1  0  0  0
121277  1  0  0  0
121278  1  0  0  0
122124  1  0  0  0
122123  2  0  0  0
124279  1  0  0  0
124280  1  0  0  0
125126  1  0  0  0
125281  1  0  0  0
126128  1  0  0  0
126127  2  0  0  0
128136  1  0  0  0
128129  1  0  0  0
128282  1  0  0  0
129130  1  0  0  0
129283  1  0  0  0
129284  1  0  0  0
130131  2  0  0  0
130135  1  0  0  0
131132  1  0  0  0
131285  1  0  0  0
132133  2  0  0  0
132286  1  0  0  0
133134  1  0  0  0
134135  2  0  0  0
134287  1  0  0  0
135288  1  0  0  0
136137  1  0  0  0
136289  1  0  0  0
137139  1  0  0  0
137138  2  0  0  0
139147  1  0  0  0
139140  1  0  0  0
139290  1  0  0  0
140141  1  0  0  0
140291  1  0  0  0
140292  1  0  0  0
141142  2  0  0  0
141146  1  0  0  0
142143  1  0  0  0
142293  1  0  0  0
143144  2  0  0  0
143294  1  0  0  0
144145  1  0  0  0
144295  1  0  0  0
145146  2  0  0  0
145296  1  0  0  0
146297  1  0  0  0
147148  1  0  0  0
147298  1  0  0  0
148150  1  0  0  0
148149  2  0  0  0
150153  1  0  0  0
150151  1  0  0  0
150299  1  0  0  0
151152  1  0  0  0
151300  1  0  0  0
151301  1  0  0  0
152302  1  0  0  0
153303  1  0  0  0
153304  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL500037

>  <PubChem CID>
44580141

>  <Formula>
C95H151N29O28S

>  <Molecular Weight>
2179.488000

>  <IUPAC Name>


>  <XlogP>
-12.3

>  <Hydrogen Bond Donors>
34

>  <Hydrogen Bond Acceptors>
35

>  <Canonical SMILES>
CC(C)C(C(=O)NCC(=O)NC(C(C)O)C(=O)NCC(=O)NC(CCSC)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)O)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)C(CC2=CC=NC=C2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CO)N

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC2=CC=NC=C2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CO)N)O

>  <InChI Std. ID>
InChI=1S/C95H151N29O28S/c1-50(2)75(122-73(133)45-106-80(137)67(43-71(101)131)119-89(146)66(42-56-30-37-104-38-31-56)117-88(145)64(116-79(136)57(99)47-125)40-54-20-9-7-10-21-54)91(148)107-46-74(134)123-76(52(4)128)92(149)108-44-72(132)110-63(32-39-153-6)85(142)112-59(25-14-17-34-97)82(139)113-60(26-15-18-35-98)86(143)124-77(53(5)129)93(150)120-68(48-126)90(147)118-65(41-55-22-11-8-12-23-55)87(144)115-62(28-29-70(100)130)84(141)114-61(27-19-36-105-95(102)103)81(138)109-51(3)78(135)111-58(24-13-16-33-96)83(140)121-69(49-127)94(151)152/h7-12,20-23,30-31,37-38,50-53,57-69,75-77,125-129H,13-19,24-29,32-36,39-49,96-99H2,1-6H3,(H2,100,130)(H2,101,131)(H,106,137)(H,107,148)(H,108,149)(H,109,138)(H,110,132)(H,111,135)(H,112,142)(H,113,139)(H,114,141)(H,115,144)(H,116,136)(H,117,145)(H,118,147)(H,119,146)(H,120,150)(H,121,140)(H,122,133)(H,123,134)(H,124,143)(H,151,152)(H4,102,103,105)/t51-,52+,53+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,75-,76-,77-/m0/s1

>  <InChI Key>
LLKOIAMLJWHOKP-JXPMTHCYSA-N

