
 CHEMBL504006

314315  0  0  0  0  0  0  0  0999 V2000
   -3.4488   14.7268   -0.8620 C   0  0  0  0  0
   -3.7551   13.2465   -0.6011 C   0  0  0  0  0
   -4.2225   12.5966   -1.9055 C   0  0  0  0  0
   -2.5267   12.5271    0.0010 C   0  0  0  0  0
   -2.0253   13.1667    1.3232 C   0  0  0  0  0
   -0.9552   13.7769    1.3599 O   0  0  0  0  0
   -2.7583   13.0559    2.4722 N   0  0  0  0  0
   -4.1807   12.7659    2.6319 C   0  0  0  0  0
   -4.5062   12.1200    3.9766 C   0  0  0  0  0
   -3.6290   11.6247    4.6870 O   0  0  0  0  0
   -5.8069   11.9971    4.3743 N   0  0  0  0  0
   -6.9885   12.8215    4.0353 C   0  0  0  0  0
   -6.7992   14.3194    4.4155 C   0  0  0  0  0
   -7.0958   15.3498    3.3301 C   0  0  0  0  0
   -7.6077   14.6340    5.5605 O   0  0  0  0  0
   -7.5275   12.6038    2.6011 C   0  0  0  0  0
   -6.7940   12.6067    1.6104 O   0  0  0  0  0
   -8.8731   12.4895    2.3823 N   0  0  0  0  0
   -9.8398   11.9103    3.3075 C   0  0  0  0  0
  -10.3436   12.8753    4.3873 C   0  0  0  0  0
   -9.9909   14.0596    4.4243 O   0  0  0  0  0
  -11.2040   12.4510    5.3517 N   0  0  0  0  0
  -11.5911   11.0926    5.7773 C   0  0  0  0  0
  -12.0701   10.1875    4.6345 C   0  0  0  0  0
  -12.9805    9.0686    5.1380 C   0  0  0  0  0
  -13.5481    8.0420    3.7461 S   0  0  0  0  0
  -14.7397    7.0182    4.6473 C   0  0  0  0  0
  -10.3978   10.4945    6.5525 C   0  0  0  0  0
   -9.3132   10.2965    5.9942 O   0  0  0  0  0
  -10.4622   10.2153    7.8806 N   0  0  0  0  0
  -11.5015   10.4512    8.8920 C   0  0  0  0  0
  -11.7938   11.9439    9.1055 C   0  0  0  0  0
  -12.4811   12.1863   10.4560 C   0  0  0  0  0
  -12.7192   13.6759   10.7073 C   0  0  0  0  0
  -13.3777   13.9026   12.0676 C   0  0  0  0  0
  -13.5916   15.3266   12.2945 N   0  0  0  0  0
  -12.7393    9.6050    8.5579 C   0  0  0  0  0
  -13.7765   10.1229    8.1343 O   0  0  0  0  0
  -12.6879    8.2395    8.5897 N   0  0  0  0  0
  -11.9875    7.3583    9.5364 C   0  0  0  0  0
  -10.4611    7.4741    9.6117 C   0  0  0  0  0
   -9.8401    6.2259   10.2562 C   0  0  0  0  0
   -8.3216    6.3529   10.3912 C   0  0  0  0  0
   -7.7243    5.1036   11.0384 C   0  0  0  0  0
   -6.2818    5.2502   11.1836 N   0  0  0  0  0
  -12.6867    7.5907   10.8848 C   0  0  0  0  0
  -12.3543    8.5282   11.6179 O   0  0  0  0  0
  -13.8057    6.8938   11.2370 N   0  0  0  0  0
  -14.3579    5.6146   10.7378 C   0  0  0  0  0
  -14.6882    5.5669    9.2224 C   0  0  0  0  0
  -15.8110    4.5870    8.8997 C   0  0  0  0  0
  -15.0778    6.8588    8.7301 O   0  0  0  0  0
  -13.3594    4.5212   11.1545 C   0  0  0  0  0
  -12.4093    4.2098   10.4300 O   0  0  0  0  0
  -13.3639    3.9834   12.4099 N   0  0  0  0  0
  -14.4900    3.7386   13.3260 C   0  0  0  0  0
  -15.2741    4.9560   13.8284 C   0  0  0  0  0
  -15.4780    4.8966   15.2433 O   0  0  0  0  0
  -15.3952    2.7353   12.6044 C   0  0  0  0  0
  -16.0929    3.0949   11.6502 O   0  0  0  0  0
  -15.3349    1.3977   12.8535 N   0  0  0  0  0
  -14.9800    0.6750   14.0891 C   0  0  0  0  0
  -13.5440    0.8621   14.5997 C   0  0  0  0  0
  -13.0329   -0.3626   15.3256 C   0  0  0  0  0
  -12.4644   -1.4240   14.6081 C   0  0  0  0  0
  -12.0092   -2.5628   15.2737 C   0  0  0  0  0
  -12.1167   -2.6520   16.6600 C   0  0  0  0  0
  -12.6821   -1.6030   17.3824 C   0  0  0  0  0
  -13.1418   -0.4637   16.7193 C   0  0  0  0  0
  -16.0319    1.0964   15.1270 C   0  0  0  0  0
  -16.0270    2.2402   15.5997 O   0  0  0  0  0
  -17.0824    0.2949   15.4439 N   0  0  0  0  0
  -17.4707   -1.0389   14.9692 C   0  0  0  0  0
  -17.7844   -1.0867   13.4687 C   0  0  0  0  0
  -18.6369   -2.3100   13.1218 C   0  0  0  0  0
  -18.7017   -2.5025   11.6279 C   0  0  0  0  0
  -19.6416   -2.1259   10.9398 O   0  0  0  0  0
  -17.5996   -3.0849   11.0767 N   0  0  0  0  0
  -16.4164   -2.0808   15.3977 C   0  0  0  0  0
  -15.6958   -2.6379   14.5641 O   0  0  0  0  0
  -16.2153   -2.3856   16.7169 N   0  0  0  0  0
  -17.2394   -2.5217   17.7695 C   0  0  0  0  0
  -17.9149   -1.2103   18.1841 C   0  0  0  0  0
  -18.5356   -1.2950   19.5843 C   0  0  0  0  0
  -19.2880   -0.0048   19.9177 C   0  0  0  0  0
  -19.7671   -0.0147   21.2888 N   0  0  0  0  0
  -18.9617    0.3134   22.3242 C   0  0  0  0  0
  -17.7621    0.7482   22.2145 N   0  0  0  0  0
  -19.5881    0.1473   23.5056 N   0  0  0  0  0
  -18.2124   -3.5809   17.2212 C   0  0  0  0  0
  -19.1942   -3.2610   16.5428 O   0  0  0  0  0
  -17.9084   -4.9093   17.2641 N   0  0  0  0  0
  -17.2390   -5.6758   18.3216 C   0  0  0  0  0
  -15.7344   -5.4477   18.4073 C   0  0  0  0  0
  -17.9858   -5.4158   19.6418 C   0  0  0  0  0
  -17.5525   -4.6060   20.4680 O   0  0  0  0  0
  -19.2247   -5.9292   19.8936 N   0  0  0  0  0
  -19.9592   -7.0845   19.3418 C   0  0  0  0  0
  -20.1339   -7.0841   17.8204 C   0  0  0  0  0
  -21.2425   -8.0230   17.3337 C   0  0  0  0  0
  -21.3642   -7.9662   15.8075 C   0  0  0  0  0
  -22.4842   -8.8715   15.3006 C   0  0  0  0  0
  -22.5704   -8.7905   13.8478 N   0  0  0  0  0
  -19.2647   -8.3500   19.8686 C   0  0  0  0  0
  -18.2368   -8.7764   19.3335 O   0  0  0  0  0
  -19.6616   -8.9548   21.0227 N   0  0  0  0  0
  -20.8468   -8.7961   21.8846 C   0  0  0  0  0
  -21.0858   -7.3901   22.4441 C   0  0  0  0  0
  -21.8696   -7.4581   23.6334 O   0  0  0  0  0
  -22.0902   -9.3114   21.1672 C   0  0  0  0  0
  -22.5549   -8.8699   20.1271 O   0  0  0  0  0
  -22.6256  -10.4060   21.7417 O   0  0  0  0  0
   -2.7409   11.1024    0.3104 N   0  0  0  0  0
   -2.0206   10.0781   -0.2383 C   0  0  0  0  0
   -1.6620    9.1545    0.4928 O   0  0  0  0  0
   -1.8246   10.0567   -1.7581 C   0  0  0  0  0
   -1.2068    8.8098   -2.1838 N   0  0  0  0  0
   -1.7591    7.5895   -2.4191 C   0  0  0  0  0
   -0.9898    6.6562   -2.6754 O   0  0  0  0  0
   -3.2784    7.3566   -2.5054 C   0  0  0  0  0
   -4.1080    7.8322   -1.3197 C   0  0  0  0  0
   -5.2410    6.8567   -1.0692 C   0  0  0  0  0
   -6.3164    7.0246   -1.6476 O   0  0  0  0  0
   -5.0022    5.7645   -0.2425 N   0  0  0  0  0
   -6.1394    4.9347    0.1257 C   0  0  0  0  0
   -3.8177    5.6259    0.5964 C   0  0  0  0  0
   -3.7790    7.8888   -3.7695 N   0  0  0  0  0
   -4.0640    7.3421   -4.9712 C   0  0  0  0  0
   -4.3342    8.1807   -5.8456 O   0  0  0  0  0
   -3.9834    5.8246   -5.3489 C   0  0  0  0  0
   -4.3921    4.7945   -4.2909 C   0  0  0  0  0
   -4.4740    3.3530   -4.8166 C   0  0  0  0  0
   -4.8050    2.3822   -3.6796 C   0  0  0  0  0
   -4.6813    1.0074   -4.1214 N   0  0  0  0  0
   -3.5149    0.3327   -4.2219 C   0  0  0  0  0
   -2.3682    0.6279   -3.7362 N   0  0  0  0  0
   -3.6620   -0.8059   -4.9235 N   0  0  0  0  0
   -4.8996    5.6923   -6.4996 N   0  0  0  0  0
   -4.6875    5.9033   -7.8277 C   0  0  0  0  0
   -5.6811    6.1440   -8.5226 O   0  0  0  0  0
   -3.3000    5.7970   -8.4832 C   0  0  0  0  0
   -2.3537    6.9425   -8.1006 C   0  0  0  0  0
   -1.1533    7.0092   -9.0205 C   0  0  0  0  0
   -1.2435    7.6613  -10.2580 C   0  0  0  0  0
   -0.1505    7.6837  -11.1252 C   0  0  0  0  0
    1.0413    7.0585  -10.7637 C   0  0  0  0  0
    1.1416    6.4090   -9.5352 C   0  0  0  0  0
    0.0492    6.3817   -8.6675 C   0  0  0  0  0
   -2.7413    4.4681   -8.2191 N   0  0  0  0  0
   -2.8483    3.3144   -8.9388 C   0  0  0  0  0
   -2.4725    2.2792   -8.3811 O   0  0  0  0  0
   -3.3394    3.2877  -10.4002 C   0  0  0  0  0
   -4.8069    3.7091  -10.5583 C   0  0  0  0  0
   -5.3888    3.0820  -11.7053 O   0  0  0  0  0
   -2.4029    4.0372  -11.2770 N   0  0  0  0  0
   -3.2211   15.2558    0.0688 H   0  0  0  0  0
   -4.3106   15.2281   -1.3159 H   0  0  0  0  0
   -2.5957   14.8424   -1.5391 H   0  0  0  0  0
   -4.6033   13.2118    0.0855 H   0  0  0  0  0
   -3.4194   12.5727   -2.6492 H   0  0  0  0  0
   -5.0620   13.1525   -2.3375 H   0  0  0  0  0
   -4.5710   11.5741   -1.7316 H   0  0  0  0  0
   -1.6897   12.5943   -0.7047 H   0  0  0  0  0
   -2.2985   13.4647    3.2799 H   0  0  0  0  0
   -4.5059   12.0709    1.8612 H   0  0  0  0  0
   -4.6946   13.7219    2.5346 H   0  0  0  0  0
   -5.8583   11.5502    5.2842 H   0  0  0  0  0
   -7.7365   12.4045    4.7166 H   0  0  0  0  0
   -5.7677   14.4815    4.7480 H   0  0  0  0  0
   -8.1401   15.3103    3.0061 H   0  0  0  0  0
   -6.4501   15.2227    2.4575 H   0  0  0  0  0
   -6.9382   16.3607    3.7229 H   0  0  0  0  0
   -8.5415   14.6654    5.2523 H   0  0  0  0  0
   -9.0752   12.3589    1.3978 H   0  0  0  0  0
   -9.3755   11.0302    3.7497 H   0  0  0  0  0
  -10.6966   11.6111    2.6971 H   0  0  0  0  0
  -11.4123   13.1907    6.0138 H   0  0  0  0  0
  -12.4325   11.2664    6.4456 H   0  0  0  0  0
  -11.2165    9.7379    4.1156 H   0  0  0  0  0
  -12.6226   10.7933    3.9044 H   0  0  0  0  0
  -13.8594    9.4940    5.6298 H   0  0  0  0  0
  -12.4432    8.4257    5.8394 H   0  0  0  0  0
  -15.1950    6.3035    3.9567 H   0  0  0  0  0
  -15.5308    7.6411    5.0731 H   0  0  0  0  0
  -14.2391    6.4629    5.4448 H   0  0  0  0  0
   -9.5700    9.8893    8.2346 H   0  0  0  0  0
  -11.0868   10.0846    9.8315 H   0  0  0  0  0
  -12.4207   12.3530    8.3073 H   0  0  0  0  0
  -10.8502   12.5041    9.0831 H   0  0  0  0  0
  -11.8578   11.7795   11.2620 H   0  0  0  0  0
  -13.4381   11.6524   10.4889 H   0  0  0  0  0
  -13.3551   14.0845    9.9120 H   0  0  0  0  0
  -11.7620   14.2108   10.6636 H   0  0  0  0  0
  -12.7463   13.4990   12.8669 H   0  0  0  0  0
  -14.3417   13.3845   12.1105 H   0  0  0  0  0
  -12.6954   15.8124   12.2961 H   0  0  0  0  0
  -13.9896   15.4632   13.2229 H   0  0  0  0  0
  -13.6114    7.8722    8.3452 H   0  0  0  0  0
  -12.1947    6.3544    9.1758 H   0  0  0  0  0
  -10.1461    8.3393   10.1994 H   0  0  0  0  0
  -10.0505    7.5845    8.6016 H   0  0  0  0  0
  -10.0747    5.3454    9.6464 H   0  0  0  0  0
  -10.2792    6.0636   11.2479 H   0  0  0  0  0
   -8.0811    7.2357   10.9969 H   0  0  0  0  0
   -7.8778    6.5093    9.4000 H   0  0  0  0  0
   -7.9413    4.2194   10.4290 H   0  0  0  0  0
   -8.1674    4.9435   12.0273 H   0  0  0  0  0
   -5.8517    5.3630   10.2663 H   0  0  0  0  0
   -5.8918    4.3947   11.5772 H   0  0  0  0  0
  -14.1501    7.2169   12.1330 H   0  0  0  0  0
  -15.2959    5.4975   11.2819 H   0  0  0  0  0
  -13.8240    5.2578    8.6289 H   0  0  0  0  0
  -16.7289    4.8463    9.4380 H   0  0  0  0  0
  -15.5266    3.5611    9.1489 H   0  0  0  0  0
  -16.0545    4.6260    7.8321 H   0  0  0  0  0
  -15.8298    7.1694    9.2691 H   0  0  0  0  0
  -12.5978    3.3254   12.5022 H   0  0  0  0  0
  -14.0257    3.2805   14.1917 H   0  0  0  0  0
  -16.2578    5.0564   13.3607 H   0  0  0  0  0
  -14.7136    5.8766   13.6606 H   0  0  0  0  0
  -15.8591    4.0196   15.4722 H   0  0  0  0  0
  -15.9749    0.9038   12.2403 H   0  0  0  0  0
  -15.1061   -0.3708   13.8198 H   0  0  0  0  0
  -13.4580    1.7066   15.2918 H   0  0  0  0  0
  -12.8662    1.0751   13.7633 H   0  0  0  0  0
  -12.3761   -1.3760   13.5250 H   0  0  0  0  0
  -11.5700   -3.3809   14.7084 H   0  0  0  0  0
  -11.7537   -3.5367   17.1763 H   0  0  0  0  0
  -12.7604   -1.6690   18.4648 H   0  0  0  0  0
  -13.5792    0.3447   17.3023 H   0  0  0  0  0
  -17.7258    0.7476   16.0828 H   0  0  0  0  0
  -18.4079   -1.2557   15.4793 H   0  0  0  0  0
  -16.8701   -1.1004   12.8688 H   0  0  0  0  0
  -18.3298   -0.1818   13.1708 H   0  0  0  0  0
  -19.6566   -2.1950   13.5065 H   0  0  0  0  0
  -18.2298   -3.2244   13.5688 H   0  0  0  0  0
  -16.8651   -3.5010   11.6354 H   0  0  0  0  0
  -17.6166   -3.2736   10.0826 H   0  0  0  0  0
  -15.4464   -3.0431   16.7957 H   0  0  0  0  0
  -16.7148   -2.9059   18.6425 H   0  0  0  0  0
  -18.7081   -0.9248   17.4888 H   0  0  0  0  0
  -17.1723   -0.4029   18.1860 H   0  0  0  0  0
  -17.7453   -1.4771   20.3223 H   0  0  0  0  0
  -19.2262   -2.1452   19.6429 H   0  0  0  0  0
  -20.1550    0.0905   19.2537 H   0  0  0  0  0
  -18.6595    0.8752   19.7358 H   0  0  0  0  0
  -20.4047   -0.7729   21.4945 H   0  0  0  0  0
  -17.3651    0.9107   23.1400 H   0  0  0  0  0
  -20.5632    0.4205   23.4634 H   0  0  0  0  0
  -19.1291    0.5981   24.2869 H   0  0  0  0  0
  -18.5653   -5.4334   16.7023 H   0  0  0  0  0
  -17.3612   -6.7274   18.0557 H   0  0  0  0  0
  -15.4572   -4.4878   18.8459 H   0  0  0  0  0
  -15.2723   -5.5141   17.4166 H   0  0  0  0  0
  -15.2788   -6.2144   19.0443 H   0  0  0  0  0
  -19.5404   -5.6056   20.7988 H   0  0  0  0  0
  -20.9563   -7.0018   19.7702 H   0  0  0  0  0
  -19.2115   -7.3844   17.3167 H   0  0  0  0  0
  -20.3905   -6.0694   17.4948 H   0  0  0  0  0
  -22.1973   -7.7273   17.7826 H   0  0  0  0  0
  -21.0293   -9.0509   17.6487 H   0  0  0  0  0
  -20.4107   -8.2664   15.3539 H   0  0  0  0  0
  -21.5551   -6.9309   15.4966 H   0  0  0  0  0
  -23.4424   -8.5739   15.7400 H   0  0  0  0  0
  -22.2900   -9.9094   15.5907 H   0  0  0  0  0
  -22.7885   -7.8350   13.5663 H   0  0  0  0  0
  -23.3467   -9.3649   13.5210 H   0  0  0  0  0
  -19.0851   -9.7644   21.2275 H   0  0  0  0  0
  -20.6629   -9.4687   22.7327 H   0  0  0  0  0
  -21.6182   -6.7420   21.7439 H   0  0  0  0  0
  -20.1336   -6.9185   22.7081 H   0  0  0  0  0
  -21.9989   -6.5477   23.9558 H   0  0  0  0  0
  -23.3822  -10.6515   21.1684 H   0  0  0  0  0
   -2.8276   10.9184    1.3074 H   0  0  0  0  0
   -1.1504   10.8645   -2.0528 H   0  0  0  0  0
   -2.7844   10.1684   -2.2608 H   0  0  0  0  0
   -0.1984    8.7521   -2.0885 H   0  0  0  0  0
   -3.3604    6.2786   -2.5283 H   0  0  0  0  0
   -4.5543    8.8181   -1.4964 H   0  0  0  0  0
   -3.5226    7.9201   -0.4077 H   0  0  0  0  0
   -5.8134    3.8947    0.2168 H   0  0  0  0  0
   -6.9367    4.9842   -0.6209 H   0  0  0  0  0
   -6.5307    5.2853    1.0856 H   0  0  0  0  0
   -2.9177    5.9225    0.0539 H   0  0  0  0  0
   -3.7008    4.5823    0.9021 H   0  0  0  0  0
   -3.9386    6.2598    1.4796 H   0  0  0  0  0
   -3.8545    8.8976   -3.8304 H   0  0  0  0  0
   -2.9593    5.6236   -5.6662 H   0  0  0  0  0
   -5.3419    5.0804   -3.8240 H   0  0  0  0  0
   -3.6318    4.7591   -3.5114 H   0  0  0  0  0
   -3.5149    3.0827   -5.2756 H   0  0  0  0  0
   -5.2375    3.2630   -5.5979 H   0  0  0  0  0
   -5.8368    2.5501   -3.3499 H   0  0  0  0  0
   -4.1707    2.5627   -2.8044 H   0  0  0  0  0
   -5.3099    0.7785   -4.8853 H   0  0  0  0  0
   -2.4220    1.5079   -3.2272 H   0  0  0  0  0
   -4.4313   -1.3743   -4.5958 H   0  0  0  0  0
   -2.7931   -1.3312   -4.8924 H   0  0  0  0  0
   -5.8715    5.8946   -6.2860 H   0  0  0  0  0
   -3.4873    5.8789   -9.5555 H   0  0  0  0  0
   -1.9928    6.8526   -7.0721 H   0  0  0  0  0
   -2.8849    7.9016   -8.1489 H   0  0  0  0  0
   -2.1674    8.1518  -10.5584 H   0  0  0  0  0
   -0.2293    8.1873  -12.0854 H   0  0  0  0  0
    1.8918    7.0762  -11.4402 H   0  0  0  0  0
    2.0705    5.9195   -9.2534 H   0  0  0  0  0
    0.1440    5.8610   -7.7170 H   0  0  0  0  0
   -2.4126    4.2745   -7.2820 H   0  0  0  0  0
   -3.2696    2.2397  -10.7219 H   0  0  0  0  0
   -4.9100    4.7894  -10.6861 H   0  0  0  0  0
   -5.3983    3.4079   -9.6873 H   0  0  0  0  0
   -5.9958    3.7315  -12.0998 H   0  0  0  0  0
   -1.5231    3.5191  -11.3019 H   0  0  0  0  0
   -2.1594    4.9296  -10.8504 H   0  0  0  0  0
  1  2  1  0  0  0
  1156  1  0  0  0
  1157  1  0  0  0
  1158  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2159  1  0  0  0
  3160  1  0  0  0
  3161  1  0  0  0
  3162  1  0  0  0
  4113  1  0  0  0
  4  5  1  0  0  0
  4163  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  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 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11167  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12168  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 13169  1  0  0  0
 14170  1  0  0  0
 14171  1  0  0  0
 14172  1  0  0  0
 15173  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18174  1  0  0  0
 19 20  1  0  0  0
 19175  1  0  0  0
 19176  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22177  1  0  0  0
 23 28  1  0  0  0
 23 24  1  0  0  0
 23178  1  0  0  0
 24 25  1  0  0  0
 24179  1  0  0  0
 24180  1  0  0  0
 25 26  1  0  0  0
 25181  1  0  0  0
 25182  1  0  0  0
 26 27  1  0  0  0
 27183  1  0  0  0
 27184  1  0  0  0
 27185  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 30186  1  0  0  0
 31 37  1  0  0  0
 31 32  1  0  0  0
 31187  1  0  0  0
 32 33  1  0  0  0
 32188  1  0  0  0
 32189  1  0  0  0
 33 34  1  0  0  0
 33190  1  0  0  0
 33191  1  0  0  0
 34 35  1  0  0  0
 34192  1  0  0  0
 34193  1  0  0  0
 35 36  1  0  0  0
 35194  1  0  0  0
 35195  1  0  0  0
 36196  1  0  0  0
 36197  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 40  1  0  0  0
 39198  1  0  0  0
 40 46  1  0  0  0
 40 41  1  0  0  0
 40199  1  0  0  0
 41 42  1  0  0  0
 41200  1  0  0  0
 41201  1  0  0  0
 42 43  1  0  0  0
 42202  1  0  0  0
 42203  1  0  0  0
 43 44  1  0  0  0
 43204  1  0  0  0
 43205  1  0  0  0
 44 45  1  0  0  0
 44206  1  0  0  0
 44207  1  0  0  0
 45208  1  0  0  0
 45209  1  0  0  0
 46 48  1  0  0  0
 46 47  2  0  0  0
 48 49  1  0  0  0
 48210  1  0  0  0
 49 53  1  0  0  0
 49 50  1  0  0  0
 49211  1  0  0  0
 50 52  1  0  0  0
 50 51  1  0  0  0
 50212  1  0  0  0
 51213  1  0  0  0
 51214  1  0  0  0
 51215  1  0  0  0
 52216  1  0  0  0
 53 55  1  0  0  0
 53 54  2  0  0  0
 55 56  1  0  0  0
 55217  1  0  0  0
 56 59  1  0  0  0
 56 57  1  0  0  0
 56218  1  0  0  0
 57 58  1  0  0  0
 57219  1  0  0  0
 57220  1  0  0  0
 58221  1  0  0  0
 59 61  1  0  0  0
 59 60  2  0  0  0
 61 62  1  0  0  0
 61222  1  0  0  0
 62 70  1  0  0  0
 62 63  1  0  0  0
 62223  1  0  0  0
 63 64  1  0  0  0
 63224  1  0  0  0
 63225  1  0  0  0
 64 65  2  0  0  0
 64 69  1  0  0  0
 65 66  1  0  0  0
 65226  1  0  0  0
 66 67  2  0  0  0
 66227  1  0  0  0
 67 68  1  0  0  0
 67228  1  0  0  0
 68 69  2  0  0  0
 68229  1  0  0  0
 69230  1  0  0  0
 70 72  1  0  0  0
 70 71  2  0  0  0
 72 73  1  0  0  0
 72231  1  0  0  0
 73 79  1  0  0  0
 73 74  1  0  0  0
 73232  1  0  0  0
 74 75  1  0  0  0
 74233  1  0  0  0
 74234  1  0  0  0
 75 76  1  0  0  0
 75235  1  0  0  0
 75236  1  0  0  0
 76 78  1  0  0  0
 76 77  2  0  0  0
 78237  1  0  0  0
 78238  1  0  0  0
 79 81  1  0  0  0
 79 80  2  0  0  0
 81 82  1  0  0  0
 81239  1  0  0  0
 82 90  1  0  0  0
 82 83  1  0  0  0
 82240  1  0  0  0
 83 84  1  0  0  0
 83241  1  0  0  0
 83242  1  0  0  0
 84 85  1  0  0  0
 84243  1  0  0  0
 84244  1  0  0  0
 85 86  1  0  0  0
 85245  1  0  0  0
 85246  1  0  0  0
 86 87  1  0  0  0
 86247  1  0  0  0
 87 89  1  0  0  0
 87 88  2  0  0  0
 88248  1  0  0  0
 89249  1  0  0  0
 89250  1  0  0  0
 90 92  1  0  0  0
 90 91  2  0  0  0
 92 93  1  0  0  0
 92251  1  0  0  0
 93 95  1  0  0  0
 93 94  1  0  0  0
 93252  1  0  0  0
 94253  1  0  0  0
 94254  1  0  0  0
 94255  1  0  0  0
 95 97  1  0  0  0
 95 96  2  0  0  0
 97 98  1  0  0  0
 97256  1  0  0  0
 98104  1  0  0  0
 98 99  1  0  0  0
 98257  1  0  0  0
 99100  1  0  0  0
 99258  1  0  0  0
 99259  1  0  0  0
100101  1  0  0  0
100260  1  0  0  0
100261  1  0  0  0
101102  1  0  0  0
101262  1  0  0  0
101263  1  0  0  0
102103  1  0  0  0
102264  1  0  0  0
102265  1  0  0  0
103266  1  0  0  0
103267  1  0  0  0
104106  1  0  0  0
104105  2  0  0  0
106107  1  0  0  0
106268  1  0  0  0
107110  1  0  0  0
107108  1  0  0  0
107269  1  0  0  0
108109  1  0  0  0
108270  1  0  0  0
108271  1  0  0  0
109272  1  0  0  0
110112  1  0  0  0
110111  2  0  0  0
112273  1  0  0  0
113114  1  0  0  0
113274  1  0  0  0
114116  1  0  0  0
114115  2  0  0  0
116117  1  0  0  0
116275  1  0  0  0
116276  1  0  0  0
117118  1  0  0  0
117277  1  0  0  0
118120  1  0  0  0
118119  2  0  0  0
120127  1  0  0  0
120121  1  0  0  0
120278  1  0  0  0
121122  1  0  0  0
121279  1  0  0  0
121280  1  0  0  0
122124  1  0  0  0
122123  2  0  0  0
124126  1  0  0  0
124125  1  0  0  0
125281  1  0  0  0
125282  1  0  0  0
125283  1  0  0  0
126284  1  0  0  0
126285  1  0  0  0
126286  1  0  0  0
127128  1  0  0  0
127287  1  0  0  0
128130  1  0  0  0
128129  2  0  0  0
130138  1  0  0  0
130131  1  0  0  0
130288  1  0  0  0
131132  1  0  0  0
131289  1  0  0  0
131290  1  0  0  0
132133  1  0  0  0
132291  1  0  0  0
132292  1  0  0  0
133134  1  0  0  0
133293  1  0  0  0
133294  1  0  0  0
134135  1  0  0  0
134295  1  0  0  0
135137  1  0  0  0
135136  2  0  0  0
136296  1  0  0  0
137297  1  0  0  0
137298  1  0  0  0
138139  1  0  0  0
138299  1  0  0  0
139141  1  0  0  0
139140  2  0  0  0
141149  1  0  0  0
141142  1  0  0  0
141300  1  0  0  0
142143  1  0  0  0
142301  1  0  0  0
142302  1  0  0  0
143144  2  0  0  0
143148  1  0  0  0
144145  1  0  0  0
144303  1  0  0  0
145146  2  0  0  0
145304  1  0  0  0
146147  1  0  0  0
146305  1  0  0  0
147148  2  0  0  0
147306  1  0  0  0
148307  1  0  0  0
149150  1  0  0  0
149308  1  0  0  0
150152  1  0  0  0
150151  2  0  0  0
152155  1  0  0  0
152153  1  0  0  0
152309  1  0  0  0
153154  1  0  0  0
153310  1  0  0  0
153311  1  0  0  0
154312  1  0  0  0
155313  1  0  0  0
155314  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL504006

>  <PubChem CID>
44580150

>  <Formula>
C95H159N31O28S

>  <Molecular Weight>
2215.566000

>  <IUPAC Name>


>  <XlogP>
-13.1

>  <Hydrogen Bond Donors>
36

>  <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(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC2=CC=CC=C2)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(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)N)O

>  <InChI Std. ID>
InChI=1S/C95H159N31O28S/c1-50(2)74(123-71(134)45-107-79(139)66(43-73(136)126(6)7)120-82(142)61(31-22-39-106-95(103)104)116-87(147)64(118-78(138)56(99)47-127)41-54-23-11-9-12-24-54)90(150)108-46-72(135)124-75(52(4)130)91(151)109-44-70(133)111-63(34-40-155-8)85(145)113-58(28-16-19-36-97)81(141)114-59(29-17-20-37-98)86(146)125-76(53(5)131)92(152)121-67(48-128)89(149)119-65(42-55-25-13-10-14-26-55)88(148)117-62(32-33-69(100)132)84(144)115-60(30-21-38-105-94(101)102)80(140)110-51(3)77(137)112-57(27-15-18-35-96)83(143)122-68(49-129)93(153)154/h9-14,23-26,50-53,56-68,74-76,127-131H,15-22,27-49,96-99H2,1-8H3,(H2,100,132)(H,107,139)(H,108,150)(H,109,151)(H,110,140)(H,111,133)(H,112,137)(H,113,145)(H,114,141)(H,115,144)(H,116,147)(H,117,148)(H,118,138)(H,119,149)(H,120,142)(H,121,152)(H,122,143)(H,123,134)(H,124,135)(H,125,146)(H,153,154)(H4,101,102,105)(H4,103,104,106)/t51-,52+,53+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,74-,75-,76-/m0/s1

>  <InChI Key>
BIFIFILQXUGJET-XGYQTWCRSA-N

