
 BDBM86050

511514  0  0  0  0  0  0  0  0999 V2000
   10.9054   -0.1078   -9.8451 C   0  0  0  0  0
    9.8054    0.5099   -8.9781 C   0  0  0  0  0
    8.7359    1.1361   -9.8767 C   0  0  0  0  0
    9.2155   -0.5612   -8.0336 C   0  0  0  0  0
    8.2631    0.0237   -6.9730 C   0  0  0  0  0
    6.8129   -0.4215   -7.1894 C   0  0  0  0  0
    5.9806    0.4499   -7.4847 O   0  0  0  0  0
    6.3413   -1.6823   -7.1033 N   0  0  0  0  0
    6.7782   -2.9132   -6.4297 C   0  0  0  0  0
    8.1845   -3.4229   -6.7561 C   0  0  0  0  0
    8.4332   -4.8198   -6.1710 C   0  0  0  0  0
    9.6096   -5.5278   -6.8362 C   0  0  0  0  0
    9.8583   -6.7998   -6.1646 N   0  0  0  0  0
    9.2129   -7.8467   -6.5119 C   0  0  0  0  0
    8.2479   -8.0181   -7.4415 N   0  0  0  0  0
    9.4773   -9.0218   -5.9021 N   0  0  0  0  0
    6.4973   -2.8116   -4.9182 C   0  0  0  0  0
    7.2515   -2.1899   -4.1650 O   0  0  0  0  0
    5.3731   -3.3489   -4.3653 N   0  0  0  0  0
    4.2427   -4.1067   -4.9233 C   0  0  0  0  0
    3.4682   -3.3521   -6.0116 C   0  0  0  0  0
    2.0409   -3.8967   -6.1565 C   0  0  0  0  0
    1.2576   -3.1348   -7.2272 C   0  0  0  0  0
   -0.1733   -3.6590   -7.3389 C   0  0  0  0  0
   -0.8989   -2.9323   -8.3727 N   0  0  0  0  0
    4.7450   -5.4928   -5.3739 C   0  0  0  0  0
    5.1106   -5.7112   -6.5329 O   0  0  0  0  0
    4.9266   -6.5041   -4.4778 N   0  0  0  0  0
    4.1890   -6.8113   -3.2462 C   0  0  0  0  0
    4.5722   -5.8997   -2.0726 C   0  0  0  0  0
    4.0617   -6.4350   -0.7294 C   0  0  0  0  0
    3.3259   -5.3682    0.0487 C   0  0  0  0  0
    3.7747   -4.8396    1.0585 O   0  0  0  0  0
    2.1125   -5.0149   -0.4589 N   0  0  0  0  0
    2.6734   -6.8382   -3.5587 C   0  0  0  0  0
    1.9188   -5.9687   -3.1038 O   0  0  0  0  0
    2.1100   -7.7509   -4.4024 N   0  0  0  0  0
    2.4996   -9.1293   -4.7707 C   0  0  0  0  0
    3.9105   -9.2950   -5.3388 C   0  0  0  0  0
    4.1275  -10.6284   -6.0492 C   0  0  0  0  0
    5.8308  -10.6936   -6.7027 S   0  0  0  0  0
    5.7782  -12.3559   -7.4155 C   0  0  0  0  0
    2.2599  -10.0015   -3.5250 C   0  0  0  0  0
    2.8831   -9.7880   -2.4798 O   0  0  0  0  0
    1.3346  -10.9986   -3.5082 N   0  0  0  0  0
    0.3118  -11.4183   -4.4783 C   0  0  0  0  0
   -0.7360  -10.3367   -4.7248 C   0  0  0  0  0
    0.9548  -11.9434   -5.7699 C   0  0  0  0  0
    0.8921  -11.3028   -6.8239 O   0  0  0  0  0
    1.7288  -13.0659   -5.7832 N   0  0  0  0  0
    1.7203  -14.2705   -4.9373 C   0  0  0  0  0
    1.8011  -14.0698   -3.4325 C   0  0  0  0  0
    0.5017  -15.1231   -5.3286 C   0  0  0  0  0
   -0.6172  -14.6098   -5.4346 O   0  0  0  0  0
    0.6006  -16.4636   -5.5386 N   0  0  0  0  0
    1.7566  -17.3709   -5.6208 C   0  0  0  0  0
    2.7241  -17.0275   -6.7666 C   0  0  0  0  0
    3.6399  -18.2138   -7.1014 C   0  0  0  0  0
    4.6089  -17.8755   -8.2365 C   0  0  0  0  0
    5.5160  -19.0643   -8.5564 C   0  0  0  0  0
    6.4395  -18.7443   -9.6383 N   0  0  0  0  0
    2.4309  -17.4659   -4.2408 C   0  0  0  0  0
    3.4509  -16.8201   -3.9809 O   0  0  0  0  0
    1.8562  -18.1588   -3.2109 N   0  0  0  0  0
    0.9978  -19.3562   -3.2543 C   0  0  0  0  0
   -0.3585  -19.1776   -3.9477 C   0  0  0  0  0
   -1.3547  -20.2628   -3.5188 C   0  0  0  0  0
   -2.7077  -20.0868   -4.2107 C   0  0  0  0  0
   -3.6954  -21.1644   -3.7661 C   0  0  0  0  0
   -4.9782  -20.9761   -4.4321 N   0  0  0  0  0
    1.8728  -20.4612   -3.8630 C   0  0  0  0  0
    1.9444  -20.6144   -5.0871 O   0  0  0  0  0
    2.7653  -21.1610   -3.1066 N   0  0  0  0  0
    2.7153  -21.5977   -1.6980 C   0  0  0  0  0
    2.6724  -20.5072   -0.6151 C   0  0  0  0  0
    2.9917  -21.0569    0.7625 C   0  0  0  0  0
    4.3210  -21.2329    1.1689 C   0  0  0  0  0
    4.6113  -21.7978    2.4125 C   0  0  0  0  0
    3.5769  -22.1809    3.2571 C   0  0  0  0  0
    2.2508  -22.0015    2.8816 C   0  0  0  0  0
    1.9597  -21.4426    1.6333 C   0  0  0  0  0
    3.9119  -22.7557    4.4464 O   0  0  0  0  0
    1.5393  -22.5816   -1.5885 C   0  0  0  0  0
    0.3769  -22.1694   -1.5117 O   0  0  0  0  0
    1.7226  -23.9271   -1.7040 N   0  0  0  0  0
    2.9477  -24.7414   -1.7896 C   0  0  0  0  0
    3.7469  -24.5073   -3.0812 C   0  0  0  0  0
    4.7171  -25.6599   -3.4246 C   0  0  0  0  0
    3.9819  -26.9291   -3.8633 C   0  0  0  0  0
    5.6725  -25.2179   -4.5365 C   0  0  0  0  0
    3.7633  -24.5268   -0.5019 C   0  0  0  0  0
    4.8397  -23.9252   -0.5025 O   0  0  0  0  0
    3.2366  -24.8848    0.7143 N   0  0  0  0  0
    2.6970  -26.2147    1.0619 C   0  0  0  0  0
    1.4473  -26.6706    0.3207 C   0  0  0  0  0
    0.7177  -27.6948    1.1542 C   0  0  0  0  0
    0.9591  -28.8948    1.1005 O   0  0  0  0  0
   -0.2258  -27.2012    2.0041 N   0  0  0  0  0
    3.8799  -27.1729    0.8552 C   0  0  0  0  0
    4.2256  -27.5082   -0.2824 O   0  0  0  0  0
    4.6920  -27.5237    1.8907 N   0  0  0  0  0
    4.4937  -27.4575    3.3514 C   0  0  0  0  0
    4.4824  -26.0333    3.8976 C   0  0  0  0  0
    4.7585  -26.0442    5.3717 C   0  0  0  0  0
    3.9643  -25.7625    6.2533 O   0  0  0  0  0
    6.0256  -26.3905    5.6600 O   0  0  0  0  0
    3.2166  -28.2527    3.6800 C   0  0  0  0  0
    2.1681  -27.6735    3.9821 O   0  0  0  0  0
    3.1602  -29.6066    3.5118 N   0  0  0  0  0
    4.2060  -30.6363    3.6556 C   0  0  0  0  0
    5.4112  -30.5037    2.7129 C   0  0  0  0  0
    6.1819  -31.8248    2.4977 C   0  0  0  0  0
    5.4627  -32.7398    1.5018 C   0  0  0  0  0
    7.5918  -31.5315    1.9750 C   0  0  0  0  0
    4.5831  -30.6032    5.1477 C   0  0  0  0  0
    5.3776  -29.7636    5.5862 O   0  0  0  0  0
    3.9228  -31.3602    6.0695 N   0  0  0  0  0
    3.1367  -32.5958    5.9318 C   0  0  0  0  0
    1.8421  -32.4521    5.1201 C   0  0  0  0  0
    0.8595  -33.5897    5.4323 C   0  0  0  0  0
   -0.4116  -33.4750    4.5876 C   0  0  0  0  0
   -1.3931  -34.6001    4.9119 C   0  0  0  0  0
   -2.5856  -34.4855    4.0816 N   0  0  0  0  0
    4.0938  -33.6746    5.4010 C   0  0  0  0  0
    4.1444  -33.9612    4.2026 O   0  0  0  0  0
    5.0308  -34.2514    6.2063 N   0  0  0  0  0
    4.9999  -34.5188    7.6509 C   0  0  0  0  0
    5.0197  -33.2774    8.5515 C   0  0  0  0  0
    5.4045  -33.6211    9.9977 C   0  0  0  0  0
    5.3807  -32.3725   10.8846 C   0  0  0  0  0
    5.7135  -32.7130   12.3361 C   0  0  0  0  0
    5.6652  -31.5101   13.1583 N   0  0  0  0  0
    3.8106  -35.4672    7.9228 C   0  0  0  0  0
    2.7453  -35.0604    8.3904 O   0  0  0  0  0
    3.8849  -36.7764    7.5342 N   0  0  0  0  0
    5.0550  -37.5060    7.0715 C   0  0  0  0  0
    5.8804  -37.9441    8.2772 C   0  0  0  0  0
    6.7608  -37.2178    8.7437 O   0  0  0  0  0
    5.5538  -39.0745    8.9548 N   0  0  0  0  0
    4.6342  -40.1401    8.5844 C   0  0  0  0  0
    5.4317  -41.4332    8.5188 C   0  0  0  0  0
    6.2880  -41.5956    7.6444 O   0  0  0  0  0
    5.3026  -42.4069    9.4551 N   0  0  0  0  0
    4.4728  -42.5460   10.6643 C   0  0  0  0  0
    4.8425  -41.6390   11.8651 C   0  0  0  0  0
    4.0966  -40.3273   12.0661 C   0  0  0  0  0
    4.6675  -42.4199   13.0628 O   0  0  0  0  0
    2.9807  -42.6431   10.2927 C   0  0  0  0  0
    2.2522  -41.6787   10.0840 O   0  0  0  0  0
    2.5291  -43.9039   10.0073 N   0  0  0  0  0
    8.7436   -0.1764   -5.6151 N   0  0  0  0  0
    8.6516    0.6150   -4.5136 C   0  0  0  0  0
    9.4397    0.3734   -3.5926 O   0  0  0  0  0
    7.7243    1.8568   -4.4247 C   0  0  0  0  0
    8.2720    3.0005   -5.2982 C   0  0  0  0  0
    8.3849    4.3158   -4.5173 C   0  0  0  0  0
    9.0374    5.4130   -5.3613 C   0  0  0  0  0
    9.2119    6.6987   -4.5544 C   0  0  0  0  0
    9.8522    7.7220   -5.3707 N   0  0  0  0  0
    6.3149    1.5605   -4.7333 N   0  0  0  0  0
    5.4246    0.9631   -3.8687 C   0  0  0  0  0
    4.7821   -0.0142   -4.2597 O   0  0  0  0  0
    5.1891    1.5511   -2.4551 C   0  0  0  0  0
    5.8443    0.7083   -1.3369 C   0  0  0  0  0
    7.2665    1.0779   -0.9486 C   0  0  0  0  0
    5.0440    0.8272   -0.1461 O   0  0  0  0  0
    5.4571    2.9958   -2.4682 N   0  0  0  0  0
    4.7626    4.0253   -1.9192 C   0  0  0  0  0
    4.8532    5.1174   -2.4955 O   0  0  0  0  0
    3.9420    3.9204   -0.6196 C   0  0  0  0  0
    2.6571    3.0930   -0.7479 C   0  0  0  0  0
    1.6010    3.6252    0.2012 C   0  0  0  0  0
    0.7486    4.6640   -0.2035 C   0  0  0  0  0
   -0.1400    5.2460    0.7032 C   0  0  0  0  0
   -0.1763    4.7900    2.0168 C   0  0  0  0  0
    0.6478    3.7510    2.4301 C   0  0  0  0  0
    1.5351    3.1664    1.5240 C   0  0  0  0  0
   -1.0072    5.3560    2.9393 O   0  0  0  0  0
    4.8213    3.4733    0.4614 N   0  0  0  0  0
    5.7300    4.2295    1.1542 C   0  0  0  0  0
    6.8070    3.7176    1.4643 O   0  0  0  0  0
    5.4102    5.6961    1.5326 C   0  0  0  0  0
    5.4846    6.6325    0.3282 C   0  0  0  0  0
    5.9531    8.0110    0.7151 C   0  0  0  0  0
    5.9200    8.4540    1.8565 O   0  0  0  0  0
    6.3677    8.7826   -0.3291 N   0  0  0  0  0
    4.1058    5.7204    2.2172 N   0  0  0  0  0
    4.0673    5.5348    3.5824 C   0  0  0  0  0
    3.7602    4.4319    4.0325 O   0  0  0  0  0
    4.4675    6.7132    4.5075 C   0  0  0  0  0
    5.9622    6.6860    4.8427 C   0  0  0  0  0
    6.2988    7.5266    6.0753 C   0  0  0  0  0
    7.7030    7.3233    6.5764 C   0  0  0  0  0
    8.0665    7.4815    7.7310 O   0  0  0  0  0
    8.5938    7.0184    5.6185 O   0  0  0  0  0
    4.0517    7.9925    3.9059 N   0  0  0  0  0
    2.7111    8.3423    3.8715 C   0  0  0  0  0
    2.1028    8.3753    2.8035 O   0  0  0  0  0
    2.0406    8.7386    5.2101 C   0  0  0  0  0
    0.8892    7.7887    5.6025 C   0  0  0  0  0
    1.3020    6.3935    6.0435 C   0  0  0  0  0
    0.1344    8.3792    6.6755 O   0  0  0  0  0
    3.0607    8.9846    6.2499 N   0  0  0  0  0
    3.1287   10.2256    6.8401 C   0  0  0  0  0
    3.9514   11.0348    6.4113 O   0  0  0  0  0
    2.1660   10.5710    7.9929 C   0  0  0  0  0
    0.9217   11.3149    7.4817 C   0  0  0  0  0
    0.9610   12.7917    7.8117 C   0  0  0  0  0
    1.8415   13.6506    7.1390 C   0  0  0  0  0
    1.8891   15.0080    7.4600 C   0  0  0  0  0
    1.0551   15.5215    8.4507 C   0  0  0  0  0
    0.1732   14.6778    9.1226 C   0  0  0  0  0
    0.1266   13.3189    8.8065 C   0  0  0  0  0
    1.8056    9.3433    8.7142 N   0  0  0  0  0
    2.4916    8.6746    9.6826 C   0  0  0  0  0
    2.3735    7.4441    9.7055 O   0  0  0  0  0
    3.3839    9.3747   10.7486 C   0  0  0  0  0
    4.8822    9.0203   10.5767 C   0  0  0  0  0
    5.5331    9.6443    9.3441 C   0  0  0  0  0
    5.6814    9.3974   11.8308 C   0  0  0  0  0
    3.1655   10.8060   10.9429 N   0  0  0  0  0
    2.2834   11.4735   11.7278 C   0  0  0  0  0
    2.1859   12.6937   11.5559 O   0  0  0  0  0
    1.5116   10.8043   12.8828 C   0  0  0  0  0
    0.5473    9.7104   12.4507 C   0  0  0  0  0
    2.4732   10.3401   13.8847 N   0  0  0  0  0
    3.1567   11.0628   14.8189 C   0  0  0  0  0
    4.2385   10.6092   15.2005 O   0  0  0  0  0
    2.6220   12.3849   15.4055 C   0  0  0  0  0
    2.6271   13.5214   14.3901 C   0  0  0  0  0
    2.8836   14.8476   15.0534 C   0  0  0  0  0
    2.9313   15.0261   16.2595 O   0  0  0  0  0
    3.0336   15.8487   14.1544 O   0  0  0  0  0
    1.2984   12.1352   15.9718 N   0  0  0  0  0
    0.9659   11.6342   17.1883 C   0  0  0  0  0
   -0.1613   11.1237   17.2544 O   0  0  0  0  0
    1.7725   11.8605   18.4830 C   0  0  0  0  0
    3.2808   11.6517   18.4913 C   0  0  0  0  0
    3.6898   11.2867   19.8154 O   0  0  0  0  0
    1.3991   13.1681   19.0296 N   0  0  0  0  0
    0.4623   13.4590   19.9800 C   0  0  0  0  0
   -0.0265   14.5927   19.9652 O   0  0  0  0  0
   -0.0186   12.4198   21.0196 C   0  0  0  0  0
   -1.0194   11.4193   20.4210 C   0  0  0  0  0
   -1.7359   10.6339   21.4697 C   0  0  0  0  0
   -2.9394   10.8285   22.1113 C   0  0  0  0  0
   -3.1875    9.8158   23.0007 N   0  0  0  0  0
   -2.1573    9.0080   22.9053 C   0  0  0  0  0
   -1.2474    9.4623   21.9948 N   0  0  0  0  0
    1.1249   11.7674   21.6777 N   0  0  0  0  0
    1.6835   12.1148   22.8726 C   0  0  0  0  0
    2.7914   11.6691   23.1642 O   0  0  0  0  0
    0.9223   13.0247   23.7956 C   0  0  0  0  0
   10.5112   -0.9142  -10.4729 H   0  0  0  0  0
   11.7050   -0.5224   -9.2222 H   0  0  0  0  0
   11.3527    0.6460  -10.5016 H   0  0  0  0  0
   10.2617    1.3039   -8.3733 H   0  0  0  0  0
    9.1843    1.8628  -10.5627 H   0  0  0  0  0
    7.9781    1.6667   -9.2929 H   0  0  0  0  0
    8.2277    0.3743  -10.4777 H   0  0  0  0  0
   10.0513   -1.0753   -7.5429 H   0  0  0  0  0
    8.7015   -1.3088   -8.6491 H   0  0  0  0  0
    8.2443    1.1085   -7.1044 H   0  0  0  0  0
    5.3388   -1.6490   -7.2517 H   0  0  0  0  0
    6.1084   -3.6555   -6.8549 H   0  0  0  0  0
    8.9573   -2.7597   -6.3686 H   0  0  0  0  0
    8.3004   -3.4598   -7.8457 H   0  0  0  0  0
    7.5436   -5.4414   -6.2898 H   0  0  0  0  0
    8.6111   -4.7398   -5.0913 H   0  0  0  0  0
   10.5115   -4.9120   -6.7438 H   0  0  0  0  0
    9.4370   -5.6603   -7.9111 H   0  0  0  0  0
    7.7820   -7.1681   -7.7336 H   0  0  0  0  0
    7.5657   -8.7248   -7.1773 H   0  0  0  0  0
   10.3186   -8.9366   -5.3404 H   0  0  0  0  0
    9.5500   -9.7911   -6.5556 H   0  0  0  0  0
    5.3129   -3.1192   -3.3805 H   0  0  0  0  0
    3.5570   -4.2348   -4.0858 H   0  0  0  0  0
    3.9642   -3.4242   -6.9839 H   0  0  0  0  0
    3.4162   -2.2870   -5.7535 H   0  0  0  0  0
    1.5175   -3.8131   -5.1962 H   0  0  0  0  0
    2.0741   -4.9618   -6.4156 H   0  0  0  0  0
    1.7680   -3.2347   -8.1934 H   0  0  0  0  0
    1.2433   -2.0662   -6.9781 H   0  0  0  0  0
   -0.6940   -3.5454   -6.3816 H   0  0  0  0  0
   -0.1658   -4.7251   -7.5899 H   0  0  0  0  0
   -0.9297   -1.9402   -8.1400 H   0  0  0  0  0
   -1.8670   -3.2500   -8.3957 H   0  0  0  0  0
    5.4302   -7.2756   -4.8974 H   0  0  0  0  0
    4.4914   -7.8235   -2.9644 H   0  0  0  0  0
    4.2223   -4.8768   -2.2272 H   0  0  0  0  0
    5.6672   -5.8335   -2.0224 H   0  0  0  0  0
    4.9047   -6.7812   -0.1201 H   0  0  0  0  0
    3.3884   -7.2917   -0.8485 H   0  0  0  0  0
    1.7911   -5.3265   -1.3746 H   0  0  0  0  0
    1.6014   -4.2739    0.0006 H   0  0  0  0  0
    1.1133   -7.5789   -4.4707 H   0  0  0  0  0
    1.7976   -9.3905   -5.5597 H   0  0  0  0  0
    4.6513   -9.2255   -4.5375 H   0  0  0  0  0
    4.0897   -8.4885   -6.0592 H   0  0  0  0  0
    3.4367  -10.7312   -6.8893 H   0  0  0  0  0
    3.9896  -11.4598   -5.3528 H   0  0  0  0  0
    6.7455  -12.5833   -7.8711 H   0  0  0  0  0
    5.0070  -12.4142   -8.1880 H   0  0  0  0  0
    5.5767  -13.0973   -6.6379 H   0  0  0  0  0
    1.2619  -11.4121   -2.5853 H   0  0  0  0  0
   -0.2258  -12.2539   -4.0219 H   0  0  0  0  0
   -0.3272   -9.4495   -5.2139 H   0  0  0  0  0
   -1.1873  -10.0141   -3.7803 H   0  0  0  0  0
   -1.5344  -10.7196   -5.3700 H   0  0  0  0  0
    2.0233  -13.2454   -6.7365 H   0  0  0  0  0
    2.6344  -14.7779   -5.2348 H   0  0  0  0  0
    0.8653  -13.7061   -3.0040 H   0  0  0  0  0
    2.6111  -13.3832   -3.1694 H   0  0  0  0  0
    1.9952  -15.0171   -2.9219 H   0  0  0  0  0
   -0.2928  -16.8612   -5.8066 H   0  0  0  0  0
    1.3366  -18.3432   -5.8714 H   0  0  0  0  0
    3.3513  -16.1645   -6.5286 H   0  0  0  0  0
    2.1470  -16.7603   -7.6611 H   0  0  0  0  0
    3.0292  -19.0776   -7.3910 H   0  0  0  0  0
    4.2112  -18.5056   -6.2122 H   0  0  0  0  0
    5.2188  -17.0092   -7.9508 H   0  0  0  0  0
    4.0398  -17.5902   -9.1301 H   0  0  0  0  0
    4.9150  -19.9324   -8.8479 H   0  0  0  0  0
    6.0931  -19.3504   -7.6703 H   0  0  0  0  0
    5.9169  -18.4705  -10.4693 H   0  0  0  0  0
    7.0070  -17.9379   -9.3811 H   0  0  0  0  0
    2.4441  -18.0907   -2.3883 H   0  0  0  0  0
    0.7811  -19.5859   -2.2152 H   0  0  0  0  0
   -0.2733  -19.2247   -5.0357 H   0  0  0  0  0
   -0.7741  -18.1959   -3.6904 H   0  0  0  0  0
   -1.4947  -20.2243   -2.4318 H   0  0  0  0  0
   -0.9497  -21.2520   -3.7630 H   0  0  0  0  0
   -2.5700  -20.1327   -5.2984 H   0  0  0  0  0
   -3.1113  -19.0933   -3.9777 H   0  0  0  0  0
   -3.8448  -21.1138   -2.6823 H   0  0  0  0  0
   -3.3045  -22.1600   -4.0031 H   0  0  0  0  0
   -4.8600  -21.0700   -5.4402 H   0  0  0  0  0
   -5.6166  -21.7197   -4.1513 H   0  0  0  0  0
    3.2954  -21.7791   -3.7106 H   0  0  0  0  0
    3.6559  -22.1266   -1.5668 H   0  0  0  0  0
    1.6980  -20.0187   -0.5465 H   0  0  0  0  0
    3.3934  -19.7153   -0.8546 H   0  0  0  0  0
    5.1441  -20.9594    0.5116 H   0  0  0  0  0
    5.6448  -21.9460    2.7141 H   0  0  0  0  0
    1.4363  -22.2964    3.5358 H   0  0  0  0  0
    0.9181  -21.3188    1.3404 H   0  0  0  0  0
    3.1116  -22.8686    4.9883 H   0  0  0  0  0
    0.8457  -24.4329   -1.6873 H   0  0  0  0  0
    2.5971  -25.7689   -1.8071 H   0  0  0  0  0
    4.3343  -23.5877   -3.0000 H   0  0  0  0  0
    3.0543  -24.3598   -3.9202 H   0  0  0  0  0
    5.3221  -25.8981   -2.5414 H   0  0  0  0  0
    3.3254  -26.7315   -4.7175 H   0  0  0  0  0
    3.3721  -27.3452   -3.0569 H   0  0  0  0  0
    4.6950  -27.7061   -4.1597 H   0  0  0  0  0
    5.1266  -24.9591   -5.4501 H   0  0  0  0  0
    6.3830  -26.0153   -4.7792 H   0  0  0  0  0
    6.2514  -24.3415   -4.2264 H   0  0  0  0  0
    3.8619  -24.5229    1.4287 H   0  0  0  0  0
    2.4480  -26.1299    2.1150 H   0  0  0  0  0
    1.6553  -27.1467   -0.6420 H   0  0  0  0  0
    0.7707  -25.8285    0.1398 H   0  0  0  0  0
   -0.2098  -26.2384    2.3126 H   0  0  0  0  0
   -0.6058  -27.8703    2.6645 H   0  0  0  0  0
    5.4856  -28.0656    1.5697 H   0  0  0  0  0
    5.3459  -27.9778    3.7880 H   0  0  0  0  0
    3.5286  -25.5197    3.7554 H   0  0  0  0  0
    5.2473  -25.4139    3.4144 H   0  0  0  0  0
    6.0662  -26.4043    6.6398 H   0  0  0  0  0
    2.2169  -29.9415    3.6715 H   0  0  0  0  0
    3.7106  -31.5709    3.4152 H   0  0  0  0  0
    6.1177  -29.7661    3.1030 H   0  0  0  0  0
    5.0691  -30.1515    1.7333 H   0  0  0  0  0
    6.2829  -32.3476    3.4560 H   0  0  0  0  0
    5.4123  -32.2808    0.5081 H   0  0  0  0  0
    4.4391  -32.9611    1.8142 H   0  0  0  0  0
    5.9932  -33.6930    1.4031 H   0  0  0  0  0
    7.5585  -30.9882    1.0243 H   0  0  0  0  0
    8.1497  -32.4605    1.8161 H   0  0  0  0  0
    8.1545  -30.9248    2.6924 H   0  0  0  0  0
    4.2564  -31.1538    7.0029 H   0  0  0  0  0
    2.8332  -32.8600    6.9448 H   0  0  0  0  0
    2.0283  -32.4598    4.0435 H   0  0  0  0  0
    1.3640  -31.4942    5.3589 H   0  0  0  0  0
    0.5956  -33.5650    6.4966 H   0  0  0  0  0
    1.3380  -34.5575    5.2396 H   0  0  0  0  0
   -0.1462  -33.5099    3.5232 H   0  0  0  0  0
   -0.8854  -32.5023    4.7702 H   0  0  0  0  0
   -1.6803  -34.5593    5.9683 H   0  0  0  0  0
   -0.9244  -35.5733    4.7306 H   0  0  0  0  0
   -3.0449  -33.5931    4.2578 H   0  0  0  0  0
   -3.2535  -35.2084    4.3461 H   0  0  0  0  0
    5.6152  -34.8751    5.6633 H   0  0  0  0  0
    5.9290  -35.0597    7.8474 H   0  0  0  0  0
    4.0456  -32.7840    8.5806 H   0  0  0  0  0
    5.7416  -32.5523    8.1562 H   0  0  0  0  0
    6.4056  -34.0681   10.0184 H   0  0  0  0  0
    4.7082  -34.3656   10.4012 H   0  0  0  0  0
    4.3872  -31.9084   10.8346 H   0  0  0  0  0
    6.0987  -31.6378   10.4986 H   0  0  0  0  0
    6.7108  -33.1610   12.4030 H   0  0  0  0  0
    4.9932  -33.4399   12.7266 H   0  0  0  0  0
    6.3606  -30.8401   12.8322 H   0  0  0  0  0
    5.9219  -31.7433   14.1167 H   0  0  0  0  0
    3.0600  -37.3103    7.7818 H   0  0  0  0  0
    5.6807  -36.8810    6.4314 H   0  0  0  0  0
    4.7240  -38.3529    6.4691 H   0  0  0  0  0
    6.1722  -39.2439    9.7392 H   0  0  0  0  0
    4.1732  -39.9713    7.6100 H   0  0  0  0  0
    3.8420  -40.1659    9.3210 H   0  0  0  0  0
    5.9391  -43.1739    9.2678 H   0  0  0  0  0
    4.7389  -43.5610   10.9972 H   0  0  0  0  0
    5.9159  -41.4196   11.8134 H   0  0  0  0  0
    3.0172  -40.4779   12.1522 H   0  0  0  0  0
    4.3004  -39.6035   11.2799 H   0  0  0  0  0
    4.4066  -39.8598   13.0086 H   0  0  0  0  0
    4.8944  -41.8588   13.8266 H   0  0  0  0  0
    3.0592  -44.7415   10.2064 H   0  0  0  0  0
    1.5567  -44.0066    9.7468 H   0  0  0  0  0
    9.3370   -0.9757   -5.4260 H   0  0  0  0  0
    7.7661    2.1609   -3.3772 H   0  0  0  0  0
    7.6342    3.1609   -6.1762 H   0  0  0  0  0
    9.2723    2.7464   -5.6710 H   0  0  0  0  0
    8.9823    4.1531   -3.6116 H   0  0  0  0  0
    7.3906    4.6462   -4.1981 H   0  0  0  0  0
    8.4208    5.6064   -6.2480 H   0  0  0  0  0
   10.0161    5.0670   -5.7177 H   0  0  0  0  0
    9.8326    6.5073   -3.6723 H   0  0  0  0  0
    8.2400    7.0645   -4.2054 H   0  0  0  0  0
    9.2624    7.9461   -6.1710 H   0  0  0  0  0
    9.9443    8.5813   -4.8309 H   0  0  0  0  0
    6.1689    1.1830   -5.6655 H   0  0  0  0  0
    4.1026    1.4739   -2.3296 H   0  0  0  0  0
    5.8137   -0.3511   -1.6183 H   0  0  0  0  0
    7.3790    2.1532   -0.7834 H   0  0  0  0  0
    7.9783    0.7609   -1.7057 H   0  0  0  0  0
    7.5507    0.5893   -0.0095 H   0  0  0  0  0
    5.3644    0.1461    0.4790 H   0  0  0  0  0
    5.8763    3.3123   -3.3350 H   0  0  0  0  0
    3.6441    4.9464   -0.4021 H   0  0  0  0  0
    2.8226    2.0327   -0.5321 H   0  0  0  0  0
    2.2661    3.1428   -1.7720 H   0  0  0  0  0
    0.7884    5.0460   -1.2217 H   0  0  0  0  0
   -0.7765    6.0607    0.3722 H   0  0  0  0  0
    0.6208    3.4085    3.4611 H   0  0  0  0  0
    2.1995    2.3770    1.8722 H   0  0  0  0  0
   -1.5124    6.0578    2.4962 H   0  0  0  0  0
    5.1399    2.5094    0.3557 H   0  0  0  0  0
    6.1832    5.9611    2.2575 H   0  0  0  0  0
    4.5103    6.7700   -0.1502 H   0  0  0  0  0
    6.1912    6.2394   -0.4118 H   0  0  0  0  0
    6.2570    8.5002   -1.2944 H   0  0  0  0  0
    6.6250    9.7422   -0.1348 H   0  0  0  0  0
    3.5123    4.9964    1.8231 H   0  0  0  0  0
    3.8959    6.5686    5.4270 H   0  0  0  0  0
    6.5568    7.0569    4.0025 H   0  0  0  0  0
    6.2786    5.6493    5.0159 H   0  0  0  0  0
    5.6254    7.2529    6.8956 H   0  0  0  0  0
    6.1749    8.5928    5.8600 H   0  0  0  0  0
    9.4499    6.9579    6.0919 H   0  0  0  0  0
    4.4424    8.0646    2.9641 H   0  0  0  0  0
    1.5945    9.7189    4.9968 H   0  0  0  0  0
    0.2032    7.6956    4.7520 H   0  0  0  0  0
    2.0120    6.4298    6.8757 H   0  0  0  0  0
    1.7360    5.8286    5.2173 H   0  0  0  0  0
    0.4326    5.8328    6.4052 H   0  0  0  0  0
   -0.6424    7.8044    6.8178 H   0  0  0  0  0
    3.9527    8.8947    5.7727 H   0  0  0  0  0
    2.7450   11.2072    8.6537 H   0  0  0  0  0
    0.0126   10.8857    7.9228 H   0  0  0  0  0
    0.8001   11.2211    6.3974 H   0  0  0  0  0
    2.5015   13.2717    6.3607 H   0  0  0  0  0
    2.5784   15.6643    6.9348 H   0  0  0  0  0
    1.0919   16.5791    8.6976 H   0  0  0  0  0
   -0.4778   15.0776    9.8953 H   0  0  0  0  0
   -0.5645   12.6760    9.3461 H   0  0  0  0  0
    1.2908    8.6917    8.1209 H   0  0  0  0  0
    3.0746    8.8922   11.6787 H   0  0  0  0  0
    4.9616    7.9307   10.4621 H   0  0  0  0  0
    5.4598   10.7356    9.3429 H   0  0  0  0  0
    5.0728    9.2615    8.4321 H   0  0  0  0  0
    6.5967    9.3868    9.2984 H   0  0  0  0  0
    5.6878   10.4799   11.9966 H   0  0  0  0  0
    6.7218    9.0670   11.7407 H   0  0  0  0  0
    5.2597    8.9182   12.7205 H   0  0  0  0  0
    3.6505   11.4366   10.3162 H   0  0  0  0  0
    0.9023   11.5950   13.3256 H   0  0  0  0  0
    1.0433    8.7667   12.2147 H   0  0  0  0  0
   -0.0327   10.0204   11.5754 H   0  0  0  0  0
   -0.1551    9.4905   13.2630 H   0  0  0  0  0
    2.9978    9.5056   13.6479 H   0  0  0  0  0
    3.3020   12.6334   16.2167 H   0  0  0  0  0
    1.6681   13.6031   13.8707 H   0  0  0  0  0
    3.4394   13.3674   13.6713 H   0  0  0  0  0
    2.9477   15.5668   13.2199 H   0  0  0  0  0
    0.5634   11.9001   15.3161 H   0  0  0  0  0
    1.3845   11.0883   19.1477 H   0  0  0  0  0
    3.8400   12.5491   18.2115 H   0  0  0  0  0
    3.5666   10.8271   17.8340 H   0  0  0  0  0
    3.7981   12.1103   20.3302 H   0  0  0  0  0
    1.5726   13.9676   18.4224 H   0  0  0  0  0
   -0.5499   13.0078   21.7766 H   0  0  0  0  0
   -0.5299   10.7062   19.7538 H   0  0  0  0  0
   -1.7564   11.9563   19.8105 H   0  0  0  0  0
   -3.6421   11.6413   21.9782 H   0  0  0  0  0
   -2.0145    8.0912   23.4615 H   0  0  0  0  0
   -0.3732    9.0126   21.7578 H   0  0  0  0  0
    1.7665   11.2114   21.1218 H   0  0  0  0  0
   -0.0948   12.6538   23.9469 H   0  0  0  0  0
    0.9044   14.0380   23.3864 H   0  0  0  0  0
    1.4196   13.0485   24.7700 H   0  0  0  0  0
  1  2  1  0  0  0
  1254  1  0  0  0
  1255  1  0  0  0
  1256  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2257  1  0  0  0
  3258  1  0  0  0
  3259  1  0  0  0
  3260  1  0  0  0
  4  5  1  0  0  0
  4261  1  0  0  0
  4262  1  0  0  0
  5151  1  0  0  0
  5  6  1  0  0  0
  5263  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8264  1  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
  9265  1  0  0  0
 10 11  1  0  0  0
 10266  1  0  0  0
 10267  1  0  0  0
 11 12  1  0  0  0
 11268  1  0  0  0
 11269  1  0  0  0
 12 13  1  0  0  0
 12270  1  0  0  0
 12271  1  0  0  0
 13 14  2  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 15272  1  0  0  0
 15273  1  0  0  0
 16274  1  0  0  0
 16275  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19276  1  0  0  0
 20 26  1  0  0  0
 20 21  1  0  0  0
 20277  1  0  0  0
 21 22  1  0  0  0
 21278  1  0  0  0
 21279  1  0  0  0
 22 23  1  0  0  0
 22280  1  0  0  0
 22281  1  0  0  0
 23 24  1  0  0  0
 23282  1  0  0  0
 23283  1  0  0  0
 24 25  1  0  0  0
 24284  1  0  0  0
 24285  1  0  0  0
 25286  1  0  0  0
 25287  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 28288  1  0  0  0
 29 35  1  0  0  0
 29 30  1  0  0  0
 29289  1  0  0  0
 30 31  1  0  0  0
 30290  1  0  0  0
 30291  1  0  0  0
 31 32  1  0  0  0
 31292  1  0  0  0
 31293  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34294  1  0  0  0
 34295  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 38  1  0  0  0
 37296  1  0  0  0
 38 43  1  0  0  0
 38 39  1  0  0  0
 38297  1  0  0  0
 39 40  1  0  0  0
 39298  1  0  0  0
 39299  1  0  0  0
 40 41  1  0  0  0
 40300  1  0  0  0
 40301  1  0  0  0
 41 42  1  0  0  0
 42302  1  0  0  0
 42303  1  0  0  0
 42304  1  0  0  0
 43 45  1  0  0  0
 43 44  2  0  0  0
 45 46  1  0  0  0
 45305  1  0  0  0
 46 48  1  0  0  0
 46 47  1  0  0  0
 46306  1  0  0  0
 47307  1  0  0  0
 47308  1  0  0  0
 47309  1  0  0  0
 48 50  1  0  0  0
 48 49  2  0  0  0
 50 51  1  0  0  0
 50310  1  0  0  0
 51 53  1  0  0  0
 51 52  1  0  0  0
 51311  1  0  0  0
 52312  1  0  0  0
 52313  1  0  0  0
 52314  1  0  0  0
 53 55  1  0  0  0
 53 54  2  0  0  0
 55 56  1  0  0  0
 55315  1  0  0  0
 56 62  1  0  0  0
 56 57  1  0  0  0
 56316  1  0  0  0
 57 58  1  0  0  0
 57317  1  0  0  0
 57318  1  0  0  0
 58 59  1  0  0  0
 58319  1  0  0  0
 58320  1  0  0  0
 59 60  1  0  0  0
 59321  1  0  0  0
 59322  1  0  0  0
 60 61  1  0  0  0
 60323  1  0  0  0
 60324  1  0  0  0
 61325  1  0  0  0
 61326  1  0  0  0
 62 64  1  0  0  0
 62 63  2  0  0  0
 64 65  1  0  0  0
 64327  1  0  0  0
 65 71  1  0  0  0
 65 66  1  0  0  0
 65328  1  0  0  0
 66 67  1  0  0  0
 66329  1  0  0  0
 66330  1  0  0  0
 67 68  1  0  0  0
 67331  1  0  0  0
 67332  1  0  0  0
 68 69  1  0  0  0
 68333  1  0  0  0
 68334  1  0  0  0
 69 70  1  0  0  0
 69335  1  0  0  0
 69336  1  0  0  0
 70337  1  0  0  0
 70338  1  0  0  0
 71 73  1  0  0  0
 71 72  2  0  0  0
 73 74  1  0  0  0
 73339  1  0  0  0
 74 83  1  0  0  0
 74 75  1  0  0  0
 74340  1  0  0  0
 75 76  1  0  0  0
 75341  1  0  0  0
 75342  1  0  0  0
 76 77  2  0  0  0
 76 81  1  0  0  0
 77 78  1  0  0  0
 77343  1  0  0  0
 78 79  2  0  0  0
 78344  1  0  0  0
 79 80  1  0  0  0
 79 82  1  0  0  0
 80 81  2  0  0  0
 80345  1  0  0  0
 81346  1  0  0  0
 82347  1  0  0  0
 83 85  1  0  0  0
 83 84  2  0  0  0
 85 86  1  0  0  0
 85348  1  0  0  0
 86 91  1  0  0  0
 86 87  1  0  0  0
 86349  1  0  0  0
 87 88  1  0  0  0
 87350  1  0  0  0
 87351  1  0  0  0
 88 90  1  0  0  0
 88 89  1  0  0  0
 88352  1  0  0  0
 89353  1  0  0  0
 89354  1  0  0  0
 89355  1  0  0  0
 90356  1  0  0  0
 90357  1  0  0  0
 90358  1  0  0  0
 91 93  1  0  0  0
 91 92  2  0  0  0
 93 94  1  0  0  0
 93359  1  0  0  0
 94 99  1  0  0  0
 94 95  1  0  0  0
 94360  1  0  0  0
 95 96  1  0  0  0
 95361  1  0  0  0
 95362  1  0  0  0
 96 98  1  0  0  0
 96 97  2  0  0  0
 98363  1  0  0  0
 98364  1  0  0  0
 99101  1  0  0  0
 99100  2  0  0  0
101102  1  0  0  0
101365  1  0  0  0
102107  1  0  0  0
102103  1  0  0  0
102366  1  0  0  0
103104  1  0  0  0
103367  1  0  0  0
103368  1  0  0  0
104106  1  0  0  0
104105  2  0  0  0
106369  1  0  0  0
107109  1  0  0  0
107108  2  0  0  0
109110  1  0  0  0
109370  1  0  0  0
110115  1  0  0  0
110111  1  0  0  0
110371  1  0  0  0
111112  1  0  0  0
111372  1  0  0  0
111373  1  0  0  0
112114  1  0  0  0
112113  1  0  0  0
112374  1  0  0  0
113375  1  0  0  0
113376  1  0  0  0
113377  1  0  0  0
114378  1  0  0  0
114379  1  0  0  0
114380  1  0  0  0
115117  1  0  0  0
115116  2  0  0  0
117118  1  0  0  0
117381  1  0  0  0
118124  1  0  0  0
118119  1  0  0  0
118382  1  0  0  0
119120  1  0  0  0
119383  1  0  0  0
119384  1  0  0  0
120121  1  0  0  0
120385  1  0  0  0
120386  1  0  0  0
121122  1  0  0  0
121387  1  0  0  0
121388  1  0  0  0
122123  1  0  0  0
122389  1  0  0  0
122390  1  0  0  0
123391  1  0  0  0
123392  1  0  0  0
124126  1  0  0  0
124125  2  0  0  0
126127  1  0  0  0
126393  1  0  0  0
127133  1  0  0  0
127128  1  0  0  0
127394  1  0  0  0
128129  1  0  0  0
128395  1  0  0  0
128396  1  0  0  0
129130  1  0  0  0
129397  1  0  0  0
129398  1  0  0  0
130131  1  0  0  0
130399  1  0  0  0
130400  1  0  0  0
131132  1  0  0  0
131401  1  0  0  0
131402  1  0  0  0
132403  1  0  0  0
132404  1  0  0  0
133135  1  0  0  0
133134  2  0  0  0
135136  1  0  0  0
135405  1  0  0  0
136137  1  0  0  0
136406  1  0  0  0
136407  1  0  0  0
137139  1  0  0  0
137138  2  0  0  0
139140  1  0  0  0
139408  1  0  0  0
140141  1  0  0  0
140409  1  0  0  0
140410  1  0  0  0
141143  1  0  0  0
141142  2  0  0  0
143144  1  0  0  0
143411  1  0  0  0
144148  1  0  0  0
144145  1  0  0  0
144412  1  0  0  0
145147  1  0  0  0
145146  1  0  0  0
145413  1  0  0  0
146414  1  0  0  0
146415  1  0  0  0
146416  1  0  0  0
147417  1  0  0  0
148150  1  0  0  0
148149  2  0  0  0
150418  1  0  0  0
150419  1  0  0  0
151152  1  0  0  0
151420  1  0  0  0
152154  1  0  0  0
152153  2  0  0  0
154160  1  0  0  0
154155  1  0  0  0
154421  1  0  0  0
155156  1  0  0  0
155422  1  0  0  0
155423  1  0  0  0
156157  1  0  0  0
156424  1  0  0  0
156425  1  0  0  0
157158  1  0  0  0
157426  1  0  0  0
157427  1  0  0  0
158159  1  0  0  0
158428  1  0  0  0
158429  1  0  0  0
159430  1  0  0  0
159431  1  0  0  0
160161  1  0  0  0
160432  1  0  0  0
161163  1  0  0  0
161162  2  0  0  0
163167  1  0  0  0
163164  1  0  0  0
163433  1  0  0  0
164166  1  0  0  0
164165  1  0  0  0
164434  1  0  0  0
165435  1  0  0  0
165436  1  0  0  0
165437  1  0  0  0
166438  1  0  0  0
167168  1  0  0  0
167439  1  0  0  0
168170  1  0  0  0
168169  2  0  0  0
170179  1  0  0  0
170171  1  0  0  0
170440  1  0  0  0
171172  1  0  0  0
171441  1  0  0  0
171442  1  0  0  0
172173  2  0  0  0
172177  1  0  0  0
173174  1  0  0  0
173443  1  0  0  0
174175  2  0  0  0
174444  1  0  0  0
175176  1  0  0  0
175178  1  0  0  0
176177  2  0  0  0
176445  1  0  0  0
177446  1  0  0  0
178447  1  0  0  0
179180  1  0  0  0
179448  1  0  0  0
180182  1  0  0  0
180181  2  0  0  0
182187  1  0  0  0
182183  1  0  0  0
182449  1  0  0  0
183184  1  0  0  0
183450  1  0  0  0
183451  1  0  0  0
184186  1  0  0  0
184185  2  0  0  0
186452  1  0  0  0
186453  1  0  0  0
187188  1  0  0  0
187454  1  0  0  0
188190  1  0  0  0
188189  2  0  0  0
190196  1  0  0  0
190191  1  0  0  0
190455  1  0  0  0
191192  1  0  0  0
191456  1  0  0  0
191457  1  0  0  0
192193  1  0  0  0
192458  1  0  0  0
192459  1  0  0  0
193195  1  0  0  0
193194  2  0  0  0
195460  1  0  0  0
196197  1  0  0  0
196461  1  0  0  0
197199  1  0  0  0
197198  2  0  0  0
199203  1  0  0  0
199200  1  0  0  0
199462  1  0  0  0
200202  1  0  0  0
200201  1  0  0  0
200463  1  0  0  0
201464  1  0  0  0
201465  1  0  0  0
201466  1  0  0  0
202467  1  0  0  0
203204  1  0  0  0
203468  1  0  0  0
204206  1  0  0  0
204205  2  0  0  0
206214  1  0  0  0
206207  1  0  0  0
206469  1  0  0  0
207208  1  0  0  0
207470  1  0  0  0
207471  1  0  0  0
208209  2  0  0  0
208213  1  0  0  0
209210  1  0  0  0
209472  1  0  0  0
210211  2  0  0  0
210473  1  0  0  0
211212  1  0  0  0
211474  1  0  0  0
212213  2  0  0  0
212475  1  0  0  0
213476  1  0  0  0
214215  1  0  0  0
214477  1  0  0  0
215217  1  0  0  0
215216  2  0  0  0
217221  1  0  0  0
217218  1  0  0  0
217478  1  0  0  0
218220  1  0  0  0
218219  1  0  0  0
218479  1  0  0  0
219480  1  0  0  0
219481  1  0  0  0
219482  1  0  0  0
220483  1  0  0  0
220484  1  0  0  0
220485  1  0  0  0
221222  1  0  0  0
221486  1  0  0  0
222224  1  0  0  0
222223  2  0  0  0
224226  1  0  0  0
224225  1  0  0  0
224487  1  0  0  0
225488  1  0  0  0
225489  1  0  0  0
225490  1  0  0  0
226227  1  0  0  0
226491  1  0  0  0
227229  1  0  0  0
227228  2  0  0  0
229234  1  0  0  0
229230  1  0  0  0
229492  1  0  0  0
230231  1  0  0  0
230493  1  0  0  0
230494  1  0  0  0
231233  1  0  0  0
231232  2  0  0  0
233495  1  0  0  0
234235  1  0  0  0
234496  1  0  0  0
235237  1  0  0  0
235236  2  0  0  0
237240  1  0  0  0
237238  1  0  0  0
237497  1  0  0  0
238239  1  0  0  0
238498  1  0  0  0
238499  1  0  0  0
239500  1  0  0  0
240241  1  0  0  0
240501  1  0  0  0
241243  1  0  0  0
241242  2  0  0  0
243250  1  0  0  0
243244  1  0  0  0
243502  1  0  0  0
244245  1  0  0  0
244503  1  0  0  0
244504  1  0  0  0
245246  2  0  0  0
245249  1  0  0  0
246247  1  0  0  0
246505  1  0  0  0
247248  2  0  0  0
248249  1  0  0  0
248506  1  0  0  0
249507  1  0  0  0
250251  1  0  0  0
250508  1  0  0  0
251253  1  0  0  0
251252  2  0  0  0
253509  1  0  0  0
253510  1  0  0  0
253511  1  0  0  0
M  END

>  <Chemical Name>
BDBM86050

>  <PubChem CID>
91899075

>  <Formula>
C159H258N46O47S

>  <Molecular Weight>
3598.148000

>  <IUPAC Name>


>  <XlogP>
-18.9

>  <Hydrogen Bond Donors>
53

>  <Hydrogen Bond Acceptors>
56

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CCSC)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NCC(=O)NCC(=O)NC(C(C)O)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(C(C)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC4=CN=CN4)NC(=O)C

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NC([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)O)C(=O)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CN=CN4)NC(=O)C)O

>  <InChI Std. ID>
InChI=1S/C159H258N46O47S/c1-79(2)63-106(191-141(235)101(40-25-31-60-165)189-157(251)128(87(13)208)204-153(247)110(68-92-44-48-95(212)49-45-92)195-150(244)113(70-119(167)214)196-143(237)104(51-53-123(218)219)190-158(252)129(88(14)209)205-154(248)111(66-90-33-18-17-19-34-90)200-156(250)126(82(7)8)203-133(227)85(11)179-144(238)115(72-124(220)221)199-155(249)117(77-206)201-149(243)112(180-89(15)210)69-93-74-172-78-176-93)145(239)186-102(41-32-61-173-159(170)171)139(233)183-98(37-22-28-57-162)138(232)187-103(50-52-118(166)213)142(236)188-105(54-62-253-16)135(229)178-83(9)131(225)177-84(10)132(226)181-97(36-21-27-56-161)136(230)184-100(39-24-30-59-164)140(234)194-109(67-91-42-46-94(211)47-43-91)148(242)192-108(65-81(5)6)147(241)197-114(71-120(168)215)151(245)198-116(73-125(222)223)152(246)193-107(64-80(3)4)146(240)185-99(38-23-29-58-163)137(231)182-96(35-20-26-55-160)134(228)175-75-121(216)174-76-122(217)202-127(86(12)207)130(169)224/h17-19,33-34,42-49,74,78-88,96-117,126-129,206-209,211-212H,20-32,35-41,50-73,75-77,160-165H2,1-16H3,(H2,166,213)(H2,167,214)(H2,168,215)(H2,169,224)(H,172,176)(H,174,216)(H,175,228)(H,177,225)(H,178,229)(H,179,238)(H,180,210)(H,181,226)(H,182,231)(H,183,233)(H,184,230)(H,185,240)(H,186,239)(H,187,232)(H,188,236)(H,189,251)(H,190,252)(H,191,235)(H,192,242)(H,193,246)(H,194,234)(H,195,244)(H,196,237)(H,197,241)(H,198,245)(H,199,249)(H,200,250)(H,201,243)(H,202,217)(H,203,227)(H,204,247)(H,205,248)(H,218,219)(H,220,221)(H,222,223)(H4,170,171,173)/t83-,84-,85-,86?,87+,88+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,126-,127-,128?,129-/m0/s1

>  <InChI Key>
CWBNKITVHKWIPK-IPDDUYMBSA-N

