
 BDBM85171

422429  0  0  0  0  0  0  0  0999 V2000
    9.7054    8.5328    6.4630 C   0  0  0  0  0
    9.7872    7.1208    5.8978 C   0  0  0  0  0
    9.1309    6.9602    4.5026 C   0  0  0  0  0
    9.8326    7.8508    3.4711 C   0  0  0  0  0
    9.0947    5.4491    4.1107 C   0  0  0  0  0
    8.0330    4.7197    4.9693 C   0  0  0  0  0
    8.3861    4.0528    5.9507 O   0  0  0  0  0
    6.6863    4.8574    4.8295 N   0  0  0  0  0
    5.7674    5.2634    3.7482 C   0  0  0  0  0
    6.0128    6.6075    3.0783 C   0  0  0  0  0
    4.9622    6.7997    2.0293 C   0  0  0  0  0
    5.0928    6.5333    0.8465 O   0  0  0  0  0
    3.7761    7.1280    2.5703 O   0  0  0  0  0
    5.6985    4.0897    2.7560 C   0  0  0  0  0
    6.6639    3.8491    2.0175 O   0  0  0  0  0
    4.7098    3.1566    2.7794 N   0  0  0  0  0
    3.2552    3.2187    3.0737 C   0  0  0  0  0
    2.8398    3.9027    4.3731 C   0  0  0  0  0
    1.4268    3.5126    4.7450 C   0  0  0  0  0
    0.5246    3.3698    3.9290 O   0  0  0  0  0
    1.1883    3.3989    6.0809 N   0  0  0  0  0
    2.5775    3.8488    1.8420 C   0  0  0  0  0
    2.5273    5.0758    1.6979 O   0  0  0  0  0
    2.1469    3.0863    0.7997 N   0  0  0  0  0
    1.9207    1.6358    0.6507 C   0  0  0  0  0
    3.1983    0.7792    0.6792 C   0  0  0  0  0
    2.9452   -0.6225    0.2313 C   0  0  0  0  0
    3.0772   -1.2529   -0.9869 C   0  0  0  0  0
    2.6884   -2.5646   -0.9014 N   0  0  0  0  0
    2.3169   -2.7403    0.3449 C   0  0  0  0  0
    2.4559   -1.5952    1.0733 N   0  0  0  0  0
    0.8828    1.1604    1.6840 C   0  0  0  0  0
    1.2412    0.6085    2.7324 O   0  0  0  0  0
   -0.4479    1.3864    1.5203 N   0  0  0  0  0
   -1.2457    1.6542    0.3138 C   0  0  0  0  0
   -0.9733    3.0260   -0.3150 C   0  0  0  0  0
   -2.1160    3.4657   -1.2380 C   0  0  0  0  0
   -1.8488    4.8454   -1.8364 C   0  0  0  0  0
   -2.9001    5.1813   -2.7901 N   0  0  0  0  0
   -3.9386    5.8152   -2.4033 C   0  0  0  0  0
   -4.2929    6.2485   -1.1740 N   0  0  0  0  0
   -4.8912    6.1506   -3.2997 N   0  0  0  0  0
   -1.0369    0.4760   -0.6622 C   0  0  0  0  0
   -0.2237    0.5486   -1.5896 O   0  0  0  0  0
   -1.6159   -0.7423   -0.4487 N   0  0  0  0  0
   -2.9221   -1.0618    0.1550 C   0  0  0  0  0
   -3.1304   -0.6659    1.6206 C   0  0  0  0  0
   -3.7380   -1.7211    2.3716 O   0  0  0  0  0
   -3.9734   -0.4338   -0.7711 C   0  0  0  0  0
   -4.0987    0.7937   -0.8419 O   0  0  0  0  0
   -4.6878   -1.1721   -1.6700 N   0  0  0  0  0
   -5.2324   -2.5408   -1.5344 C   0  0  0  0  0
   -4.1821   -3.6510   -1.3732 C   0  0  0  0  0
   -4.5682   -4.9410   -2.0587 C   0  0  0  0  0
   -4.3317   -5.1068   -3.4310 C   0  0  0  0  0
   -4.6833   -6.2961   -4.0699 C   0  0  0  0  0
   -5.2737   -7.3291   -3.3450 C   0  0  0  0  0
   -5.5149   -7.1738   -1.9809 C   0  0  0  0  0
   -5.1660   -5.9841   -1.3387 C   0  0  0  0  0
   -6.2030   -2.4469   -0.3420 C   0  0  0  0  0
   -5.7721   -2.4330    0.8184 O   0  0  0  0  0
   -7.5242   -2.1537   -0.5054 N   0  0  0  0  0
   -8.4031   -2.2948   -1.6820 C   0  0  0  0  0
   -8.0137   -1.4420   -2.8997 C   0  0  0  0  0
   -9.1800   -0.8524   -3.4752 O   0  0  0  0  0
   -8.4608   -3.7950   -1.9840 C   0  0  0  0  0
   -7.7582   -4.3020   -2.8613 O   0  0  0  0  0
   -9.1335   -4.6585   -1.1571 N   0  0  0  0  0
  -10.4895   -4.4914   -0.5845 C   0  0  0  0  0
  -10.6381   -3.3846    0.4514 C   0  0  0  0  0
  -11.8458   -3.6727    1.2967 C   0  0  0  0  0
  -12.9662   -3.9233    0.8908 O   0  0  0  0  0
  -11.5850   -3.6047    2.6153 O   0  0  0  0  0
  -11.4093   -4.3096   -1.7981 C   0  0  0  0  0
  -11.6261   -3.1868   -2.2624 O   0  0  0  0  0
  -11.8491   -5.3729   -2.5271 N   0  0  0  0  0
  -12.0182   -6.8002   -2.1987 C   0  0  0  0  0
  -10.7026   -7.5276   -1.8843 C   0  0  0  0  0
  -10.8450   -9.0542   -1.8608 C   0  0  0  0  0
   -9.5115   -9.7070   -1.4779 C   0  0  0  0  0
   -9.6281  -11.2263   -1.3906 C   0  0  0  0  0
   -8.3360  -11.8091   -1.0497 N   0  0  0  0  0
  -13.0633   -6.9094   -1.0737 C   0  0  0  0  0
  -12.7111   -7.0419    0.1026 O   0  0  0  0  0
  -14.3972   -6.7648   -1.3150 N   0  0  0  0  0
  -15.2092   -6.7888   -2.5434 C   0  0  0  0  0
  -14.8246   -5.8006   -3.6571 C   0  0  0  0  0
  -15.8552   -5.7382   -4.7378 C   0  0  0  0  0
  -16.8948   -4.8712   -4.9897 C   0  0  0  0  0
  -17.5883   -5.2564   -6.1085 N   0  0  0  0  0
  -16.9798   -6.3329   -6.5483 C   0  0  0  0  0
  -15.9120   -6.6567   -5.7627 N   0  0  0  0  0
  -15.2627   -8.2285   -3.0893 C   0  0  0  0  0
  -14.4527   -8.6382   -3.9262 O   0  0  0  0  0
  -16.1901   -9.1018   -2.6104 N   0  0  0  0  0
  -17.1304   -8.9083   -1.5172 C   0  0  0  0  0
  -18.2117   -9.9814   -1.5675 C   0  0  0  0  0
  -19.2315   -9.8192   -2.2429 O   0  0  0  0  0
  -18.0481  -11.1936   -0.9730 N   0  0  0  0  0
  -16.9763  -11.7556   -0.1428 C   0  0  0  0  0
  -15.5909  -11.7284   -0.7995 C   0  0  0  0  0
  -14.5594  -12.6764   -0.1505 C   0  0  0  0  0
  -14.9602  -14.1493   -0.2485 C   0  0  0  0  0
  -13.1964  -12.4782   -0.8188 C   0  0  0  0  0
  -17.0048  -11.0973    1.2469 C   0  0  0  0  0
  -16.3724  -10.0885    1.5415 O   0  0  0  0  0
  -17.8892  -11.6436    2.1334 N   0  0  0  0  0
    8.8934    5.1743    2.6897 N   0  0  0  0  0
    9.9376    5.1011    1.7947 C   0  0  0  0  0
   11.1091    5.3191    2.0979 O   0  0  0  0  0
    9.5223    4.7557    0.3423 C   0  0  0  0  0
    8.7062    5.9022   -0.2387 C   0  0  0  0  0
   10.7593    4.5103   -0.4039 N   0  0  0  0  0
   11.0425    3.9110   -1.5834 C   0  0  0  0  0
   12.2381    3.7558   -1.8590 O   0  0  0  0  0
    9.9813    3.5104   -2.6240 C   0  0  0  0  0
    8.9609    2.5087   -2.0510 C   0  0  0  0  0
    8.2204    1.7745   -3.1231 C   0  0  0  0  0
    8.6330    0.8378   -4.0478 C   0  0  0  0  0
    7.5915    0.4470   -4.8446 N   0  0  0  0  0
    6.5477    1.1108   -4.4089 C   0  0  0  0  0
    6.8744    1.9243   -3.3621 N   0  0  0  0  0
    9.3212    4.6694   -3.2404 N   0  0  0  0  0
    9.8424    5.6326   -4.0542 C   0  0  0  0  0
    9.0338    6.2777   -4.7264 O   0  0  0  0  0
   11.3540    5.9526   -4.0620 C   0  0  0  0  0
   12.1392    4.9510   -4.9128 C   0  0  0  0  0
   12.1487    5.5898   -6.2979 C   0  0  0  0  0
   12.2981    7.0678   -5.9904 C   0  0  0  0  0
   11.6296    7.2478   -4.7148 N   0  0  0  0  0
   11.4612    8.5127   -4.1904 C   0  0  0  0  0
   11.8657    9.5159   -4.7824 O   0  0  0  0  0
   10.7406    8.6185   -2.8390 C   0  0  0  0  0
   10.4667    9.9725   -2.3681 N   0  0  0  0  0
    9.5921   10.9159   -2.8209 C   0  0  0  0  0
    9.3812   11.8697   -2.0628 O   0  0  0  0  0
    8.9737   10.8502   -4.2484 C   0  0  0  0  0
    7.9416    9.7148   -4.3915 C   0  0  0  0  0
    7.3916    9.5166   -5.8257 C   0  0  0  0  0
    8.4871    9.1620   -6.8333 C   0  0  0  0  0
    6.3139    8.4287   -5.8247 C   0  0  0  0  0
    8.3093   12.1214   -4.6011 N   0  0  0  0  0
    8.8080   13.3430   -4.9255 C   0  0  0  0  0
    8.0214   14.1424   -5.4455 O   0  0  0  0  0
   10.2658   13.7420   -4.6010 C   0  0  0  0  0
   11.2424   13.1509   -5.6292 C   0  0  0  0  0
   12.7264   13.5001   -5.3868 C   0  0  0  0  0
   13.2348   12.9916   -4.0373 C   0  0  0  0  0
   13.5833   12.9141   -6.5127 C   0  0  0  0  0
   10.3388   15.2126   -4.6483 N   0  0  0  0  0
    9.9799   16.1514   -3.7344 C   0  0  0  0  0
    9.9346   17.3269   -4.1176 O   0  0  0  0  0
    9.6213   15.8236   -2.2724 C   0  0  0  0  0
    8.2475   15.1518   -2.1599 C   0  0  0  0  0
    7.6432   15.3454   -0.7861 C   0  0  0  0  0
    6.8461   16.4677   -0.5157 C   0  0  0  0  0
    6.3231   16.6736    0.7626 C   0  0  0  0  0
    6.6014   15.7569    1.7711 C   0  0  0  0  0
    7.3882   14.6396    1.5207 C   0  0  0  0  0
    7.9093   14.4320    0.2432 C   0  0  0  0  0
    6.1158   15.9228    3.0345 O   0  0  0  0  0
   10.6955   15.0853   -1.6041 N   0  0  0  0  0
   11.8294   15.6155   -1.0491 C   0  0  0  0  0
   12.6725   14.8676   -0.5532 O   0  0  0  0  0
   11.9786   17.1430   -1.0191 C   0  0  0  0  0
   13.3516   17.5492   -0.7529 N   0  0  0  0  0
   14.1148   18.5483   -1.2776 C   0  0  0  0  0
   15.2932   18.6336   -0.9207 O   0  0  0  0  0
   13.5710   19.5110   -2.3596 C   0  0  0  0  0
   13.4233   18.7938   -3.6979 C   0  0  0  0  0
   12.3330   20.1669   -1.9246 N   0  0  0  0  0
   12.2016   21.4518   -1.4729 C   0  0  0  0  0
   11.4961   21.6340   -0.4790 O   0  0  0  0  0
   12.9166   22.6249   -2.1656 C   0  0  0  0  0
   14.3269   22.8669   -1.6297 C   0  0  0  0  0
   14.6042   24.2646   -1.7540 O   0  0  0  0  0
   12.8869   22.4463   -3.6268 N   0  0  0  0  0
   12.2606   23.2062   -4.5644 C   0  0  0  0  0
   11.7938   22.6144   -5.5451 O   0  0  0  0  0
   12.0073   24.7171   -4.4028 C   0  0  0  0  0
   10.7523   24.9573   -3.5666 C   0  0  0  0  0
    9.5074   25.0794   -4.4205 C   0  0  0  0  0
    8.6718   25.9590   -4.2420 O   0  0  0  0  0
    9.2954   24.1143   -5.3563 N   0  0  0  0  0
   13.2024   25.3853   -3.8737 N   0  0  0  0  0
   14.2123   25.9900   -4.5672 C   0  0  0  0  0
   15.3410   25.9893   -4.0641 O   0  0  0  0  0
   14.0117   26.5973   -5.9767 C   0  0  0  0  0
   14.2816   25.5131   -7.0343 C   0  0  0  0  0
   14.2921   26.0178   -8.4922 C   0  0  0  0  0
   15.3776   27.0655   -8.7439 C   0  0  0  0  0
   14.4901   24.8344   -9.4440 C   0  0  0  0  0
   12.7103   27.2252   -6.1624 N   0  0  0  0  0
   12.2184   28.4337   -5.8054 C   0  0  0  0  0
   11.0308   28.6198   -6.1049 O   0  0  0  0  0
   13.0548   29.6223   -5.2896 C   0  0  0  0  0
   14.1144   29.4248   -4.1850 C   0  0  0  0  0
   15.5668   29.6254   -4.6157 C   0  0  0  0  0
   13.8243   30.3694   -3.1295 O   0  0  0  0  0
   13.5086   30.3674   -6.4691 N   0  0  0  0  0
   13.1145   31.6011   -6.8982 C   0  0  0  0  0
   13.2445   31.8433   -8.1026 O   0  0  0  0  0
   12.4942   32.6552   -5.9552 C   0  0  0  0  0
   10.9877   32.4256   -5.7631 C   0  0  0  0  0
   10.3146   33.6100   -5.1347 C   0  0  0  0  0
   10.1418   33.8277   -3.7817 C   0  0  0  0  0
    9.4995   35.0238   -3.6163 N   0  0  0  0  0
    9.2412   35.5968   -4.8393 C   0  0  0  0  0
    8.6061   36.8041   -5.1525 C   0  0  0  0  0
    8.4770   37.1361   -6.5039 C   0  0  0  0  0
    8.9667   36.2942   -7.4995 C   0  0  0  0  0
    9.6012   35.0916   -7.1687 C   0  0  0  0  0
    9.7408   34.7315   -5.8130 C   0  0  0  0  0
   13.2359   32.7144   -4.6905 N   0  0  0  0  0
   14.4175   33.3665   -4.4630 C   0  0  0  0  0
   15.1172   32.9964   -3.5172 O   0  0  0  0  0
   14.8203   34.5165   -5.3915 C   0  0  0  0  0
   13.9734   35.6910   -5.1510 N   0  0  0  0  0
   10.0661    8.5422    7.4968 H   0  0  0  0  0
    8.6736    8.8976    6.4620 H   0  0  0  0  0
   10.3250    9.2323    5.8951 H   0  0  0  0  0
    9.2949    6.4552    6.6156 H   0  0  0  0  0
   10.8390    6.8129    5.8535 H   0  0  0  0  0
    8.1041    7.3280    4.5933 H   0  0  0  0  0
    9.3708    7.7627    2.4831 H   0  0  0  0  0
    9.7577    8.9076    3.7449 H   0  0  0  0  0
   10.8952    7.6031    3.3878 H   0  0  0  0  0
   10.0612    4.9965    4.3713 H   0  0  0  0  0
    6.2474    4.2852    5.5435 H   0  0  0  0  0
    4.8156    5.3478    4.2623 H   0  0  0  0  0
    6.9764    6.6910    2.5798 H   0  0  0  0  0
    5.9562    7.4310    3.7985 H   0  0  0  0  0
    3.1049    6.8323    1.9025 H   0  0  0  0  0
    4.9402    2.4431    2.0974 H   0  0  0  0  0
    2.9640    2.1736    3.1559 H   0  0  0  0  0
    2.8307    4.9935    4.2885 H   0  0  0  0  0
    3.5205    3.6163    5.1828 H   0  0  0  0  0
    1.8984    3.4859    6.7946 H   0  0  0  0  0
    0.2527    3.1403    6.3706 H   0  0  0  0  0
    1.7640    3.6627    0.0591 H   0  0  0  0  0
    1.4999    1.5296   -0.3480 H   0  0  0  0  0
    3.6415    0.7405    1.6783 H   0  0  0  0  0
    3.9535    1.2319    0.0240 H   0  0  0  0  0
    3.4218   -0.8353   -1.9245 H   0  0  0  0  0
    1.9400   -3.6602    0.7716 H   0  0  0  0  0
    2.2021   -1.4733    2.0474 H   0  0  0  0  0
   -0.9629    1.1539    2.3609 H   0  0  0  0  0
   -2.2807    1.6549    0.6601 H   0  0  0  0  0
   -0.0514    3.0183   -0.9023 H   0  0  0  0  0
   -0.8480    3.7740    0.4779 H   0  0  0  0  0
   -3.0588    3.4844   -0.6782 H   0  0  0  0  0
   -2.2436    2.7360   -2.0469 H   0  0  0  0  0
   -0.8966    4.8317   -2.3798 H   0  0  0  0  0
   -1.7365    5.6030   -1.0520 H   0  0  0  0  0
   -3.7808    5.8141   -0.4178 H   0  0  0  0  0
   -5.2920    6.1743   -1.0200 H   0  0  0  0  0
   -4.5541    5.9600   -4.2390 H   0  0  0  0  0
   -5.1730    7.1195   -3.2152 H   0  0  0  0  0
   -1.3153   -1.3882   -1.1717 H   0  0  0  0  0
   -2.9657   -2.1437    0.1069 H   0  0  0  0  0
   -3.7492    0.2279    1.7422 H   0  0  0  0  0
   -2.1722   -0.5007    2.1122 H   0  0  0  0  0
   -4.6004   -1.9428    1.9536 H   0  0  0  0  0
   -5.2510   -0.5457   -2.2332 H   0  0  0  0  0
   -5.7818   -2.7076   -2.4597 H   0  0  0  0  0
   -3.9917   -3.8807   -0.3184 H   0  0  0  0  0
   -3.2225   -3.3310   -1.8005 H   0  0  0  0  0
   -3.8699   -4.3124   -4.0134 H   0  0  0  0  0
   -4.4969   -6.4164   -5.1339 H   0  0  0  0  0
   -5.5452   -8.2559   -3.8436 H   0  0  0  0  0
   -5.9719   -7.9838   -1.4185 H   0  0  0  0  0
   -5.3583   -5.8826   -0.2732 H   0  0  0  0  0
   -7.9995   -2.0757    0.3853 H   0  0  0  0  0
   -9.3870   -1.9590   -1.3606 H   0  0  0  0  0
   -7.5109   -2.0124   -3.6852 H   0  0  0  0  0
   -7.3732   -0.6089   -2.6000 H   0  0  0  0  0
   -8.9148   -0.4241   -4.3080 H   0  0  0  0  0
   -8.9419   -5.5991   -1.4819 H   0  0  0  0  0
  -10.7174   -5.4338   -0.0875 H   0  0  0  0  0
  -10.7855   -2.3858    0.0359 H   0  0  0  0  0
   -9.7539   -3.3597    1.0982 H   0  0  0  0  0
  -12.4414   -3.8168    3.0443 H   0  0  0  0  0
  -12.3176   -5.0408   -3.3599 H   0  0  0  0  0
  -12.4266   -7.2658   -3.0986 H   0  0  0  0  0
  -10.3055   -7.2303   -0.9116 H   0  0  0  0  0
   -9.9520   -7.2551   -2.6366 H   0  0  0  0  0
  -11.1684   -9.4139   -2.8445 H   0  0  0  0  0
  -11.6133   -9.3462   -1.1364 H   0  0  0  0  0
   -9.1771   -9.3106   -0.5101 H   0  0  0  0  0
   -8.7476   -9.4333   -2.2168 H   0  0  0  0  0
   -9.9667  -11.6357   -2.3480 H   0  0  0  0  0
  -10.3597  -11.5057   -0.6260 H   0  0  0  0  0
   -8.0424  -11.4815   -0.1297 H   0  0  0  0  0
   -8.4307  -12.8211   -0.9711 H   0  0  0  0  0
  -14.9174   -6.8206   -0.4455 H   0  0  0  0  0
  -16.2130   -6.5038   -2.2119 H   0  0  0  0  0
  -13.8848   -6.0829   -4.1375 H   0  0  0  0  0
  -14.6868   -4.7993   -3.2316 H   0  0  0  0  0
  -17.1890   -3.9958   -4.4255 H   0  0  0  0  0
  -17.2608   -6.9148   -7.4153 H   0  0  0  0  0
  -15.2982   -7.4520   -5.8917 H   0  0  0  0  0
  -16.1434  -10.0204   -3.0343 H   0  0  0  0  0
  -17.6218   -7.9360   -1.6161 H   0  0  0  0  0
  -16.5860   -8.9053   -0.5753 H   0  0  0  0  0
  -18.8582  -11.7828   -1.1271 H   0  0  0  0  0
  -17.2804  -12.7993   -0.0144 H   0  0  0  0  0
  -15.1766  -10.7156   -0.7563 H   0  0  0  0  0
  -15.6880  -11.9864   -1.8621 H   0  0  0  0  0
  -14.4536  -12.4168    0.9100 H   0  0  0  0  0
  -15.1592  -14.4381   -1.2860 H   0  0  0  0  0
  -15.8536  -14.3639    0.3445 H   0  0  0  0  0
  -14.1622  -14.7945    0.1348 H   0  0  0  0  0
  -13.2348  -12.7260   -1.8853 H   0  0  0  0  0
  -12.4365  -13.1129   -0.3510 H   0  0  0  0  0
  -12.8679  -11.4388   -0.7244 H   0  0  0  0  0
  -18.4937  -12.4232    1.9151 H   0  0  0  0  0
  -17.9732  -11.2098    3.0443 H   0  0  0  0  0
    8.0677    4.6394    2.4228 H   0  0  0  0  0
    8.9473    3.8283    0.3758 H   0  0  0  0  0
    9.3268    6.7929   -0.3869 H   0  0  0  0  0
    7.8799    6.1837    0.4193 H   0  0  0  0  0
    8.2637    5.6368   -1.1992 H   0  0  0  0  0
   11.6038    4.7055    0.1365 H   0  0  0  0  0
   10.5297    3.0085   -3.4294 H   0  0  0  0  0
    8.2253    3.0248   -1.4258 H   0  0  0  0  0
    9.4691    1.7758   -1.4122 H   0  0  0  0  0
    9.6254    0.4268   -4.1878 H   0  0  0  0  0
    5.5422    1.0429   -4.8049 H   0  0  0  0  0
    6.2283    2.5198   -2.8618 H   0  0  0  0  0
    8.3400    4.5470   -3.4647 H   0  0  0  0  0
   11.7143    6.0076   -3.0332 H   0  0  0  0  0
   11.7154    3.9461   -4.9484 H   0  0  0  0  0
   13.1682    4.8761   -4.5402 H   0  0  0  0  0
   12.9500    5.2095   -6.9373 H   0  0  0  0  0
   11.1917    5.4032   -6.8001 H   0  0  0  0  0
   13.3509    7.3441   -5.8627 H   0  0  0  0  0
   11.8540    7.7099   -6.7572 H   0  0  0  0  0
   11.3966    8.1684   -2.0856 H   0  0  0  0  0
    9.8043    8.0638   -2.8426 H   0  0  0  0  0
   10.7990   10.1915   -1.4363 H   0  0  0  0  0
    9.7884   10.7134   -4.9529 H   0  0  0  0  0
    7.0999    9.9186   -3.7151 H   0  0  0  0  0
    8.3588    8.7657   -4.0592 H   0  0  0  0  0
    6.9112   10.4418   -6.1646 H   0  0  0  0  0
    9.0547    8.2826   -6.5152 H   0  0  0  0  0
    9.1892    9.9901   -6.9682 H   0  0  0  0  0
    8.0547    8.9451   -7.8162 H   0  0  0  0  0
    6.7201    7.4615   -5.5128 H   0  0  0  0  0
    5.8837    8.3073   -6.8246 H   0  0  0  0  0
    5.4986    8.6905   -5.1421 H   0  0  0  0  0
    7.3218   12.0727   -4.8214 H   0  0  0  0  0
   10.5026   13.4150   -3.5935 H   0  0  0  0  0
   10.9579   13.5042   -6.6304 H   0  0  0  0  0
   11.1457   12.0638   -5.6674 H   0  0  0  0  0
   12.8492   14.5898   -5.4113 H   0  0  0  0  0
   13.0770   11.9135   -3.9322 H   0  0  0  0  0
   12.7301   13.4917   -3.2069 H   0  0  0  0  0
   14.3069   13.1879   -3.9275 H   0  0  0  0  0
   13.5176   11.8208   -6.5347 H   0  0  0  0  0
   14.6359   13.1875   -6.3834 H   0  0  0  0  0
   13.2583   13.2936   -7.4872 H   0  0  0  0  0
   10.3547   15.6125   -5.5803 H   0  0  0  0  0
    9.5535   16.7989   -1.7730 H   0  0  0  0  0
    8.3054   14.0819   -2.3680 H   0  0  0  0  0
    7.5577   15.5655   -2.9069 H   0  0  0  0  0
    6.6286   17.1899   -1.3003 H   0  0  0  0  0
    5.7081   17.5482    0.9493 H   0  0  0  0  0
    7.5993   13.9332    2.3181 H   0  0  0  0  0
    8.5267   13.5552    0.0571 H   0  0  0  0  0
    5.6064   16.7493    3.0616 H   0  0  0  0  0
   10.6417   14.0710   -1.5718 H   0  0  0  0  0
   11.3636   17.5283   -0.1995 H   0  0  0  0  0
   11.6388   17.5699   -1.9565 H   0  0  0  0  0
   13.8578   16.9543   -0.1012 H   0  0  0  0  0
   14.3368   20.2809   -2.4782 H   0  0  0  0  0
   12.6615   18.0129   -3.6850 H   0  0  0  0  0
   14.3682   18.3173   -3.9813 H   0  0  0  0  0
   13.1484   19.4910   -4.4946 H   0  0  0  0  0
   11.7303   19.5836   -1.3586 H   0  0  0  0  0
   12.3099   23.5022   -1.9293 H   0  0  0  0  0
   15.0838   22.3182   -2.1974 H   0  0  0  0  0
   14.4113   22.6044   -0.5710 H   0  0  0  0  0
   15.5725   24.3771   -1.8233 H   0  0  0  0  0
   12.8942   21.4819   -3.9298 H   0  0  0  0  0
   11.8462   25.0754   -5.4174 H   0  0  0  0  0
   10.8497   25.8976   -3.0102 H   0  0  0  0  0
   10.5527   24.1620   -2.8429 H   0  0  0  0  0
    9.9063   23.3210   -5.5359 H   0  0  0  0  0
    8.4412   24.1728   -5.8976 H   0  0  0  0  0
   13.5609   25.0428   -2.9791 H   0  0  0  0  0
   14.7553   27.3851   -6.0735 H   0  0  0  0  0
   13.5286   24.7203   -6.9477 H   0  0  0  0  0
   15.2453   25.0333   -6.8146 H   0  0  0  0  0
   13.3193   26.4687   -8.7230 H   0  0  0  0  0
   16.3661   26.6897   -8.4591 H   0  0  0  0  0
   15.1859   27.9834   -8.1810 H   0  0  0  0  0
   15.4133   27.3404   -9.8037 H   0  0  0  0  0
   15.4554   24.3449   -9.2745 H   0  0  0  0  0
   14.4563   25.1643  -10.4877 H   0  0  0  0  0
   13.7016   24.0870   -9.3058 H   0  0  0  0  0
   11.9789   26.6676   -6.5896 H   0  0  0  0  0
   12.2762   30.2208   -4.8138 H   0  0  0  0  0
   13.9941   28.4455   -3.7204 H   0  0  0  0  0
   15.7557   30.6629   -4.9104 H   0  0  0  0  0
   15.8628   28.9809   -5.4435 H   0  0  0  0  0
   16.2360   29.4226   -3.7718 H   0  0  0  0  0
   14.6179   30.9195   -2.9527 H   0  0  0  0  0
   13.8544   29.8094   -7.2415 H   0  0  0  0  0
   12.6303   33.6134   -6.4678 H   0  0  0  0  0
   10.7844   31.5505   -5.1387 H   0  0  0  0  0
   10.5187   32.2146   -6.7325 H   0  0  0  0  0
   10.4290   33.2346   -2.9225 H   0  0  0  0  0
    9.2488   35.4320   -2.7264 H   0  0  0  0  0
    8.2219   37.4606   -4.3787 H   0  0  0  0  0
    7.9838   38.0649   -6.7807 H   0  0  0  0  0
    8.8522   36.5695   -8.5449 H   0  0  0  0  0
    9.9732   34.4410   -7.9550 H   0  0  0  0  0
   13.0669   31.9834   -4.0046 H   0  0  0  0  0
   14.7612   34.1928   -6.4350 H   0  0  0  0  0
   15.8648   34.7747   -5.1898 H   0  0  0  0  0
   12.9878   35.4240   -5.1788 H   0  0  0  0  0
   14.1108   36.3662   -5.9005 H   0  0  0  0  0
  1  2  1  0  0  0
  1219  1  0  0  0
  1220  1  0  0  0
  1221  1  0  0  0
  2  3  1  0  0  0
  2222  1  0  0  0
  2223  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3224  1  0  0  0
  4225  1  0  0  0
  4226  1  0  0  0
  4227  1  0  0  0
  5108  1  0  0  0
  5  6  1  0  0  0
  5228  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8229  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9230  1  0  0  0
 10 11  1  0  0  0
 10231  1  0  0  0
 10232  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13233  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16234  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 17235  1  0  0  0
 18 19  1  0  0  0
 18236  1  0  0  0
 18237  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21238  1  0  0  0
 21239  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24240  1  0  0  0
 25 32  1  0  0  0
 25 26  1  0  0  0
 25241  1  0  0  0
 26 27  1  0  0  0
 26242  1  0  0  0
 26243  1  0  0  0
 27 28  2  0  0  0
 27 31  1  0  0  0
 28 29  1  0  0  0
 28244  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 30245  1  0  0  0
 31246  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 35  1  0  0  0
 34247  1  0  0  0
 35 43  1  0  0  0
 35 36  1  0  0  0
 35248  1  0  0  0
 36 37  1  0  0  0
 36249  1  0  0  0
 36250  1  0  0  0
 37 38  1  0  0  0
 37251  1  0  0  0
 37252  1  0  0  0
 38 39  1  0  0  0
 38253  1  0  0  0
 38254  1  0  0  0
 39 40  2  0  0  0
 40 42  1  0  0  0
 40 41  1  0  0  0
 41255  1  0  0  0
 41256  1  0  0  0
 42257  1  0  0  0
 42258  1  0  0  0
 43 45  1  0  0  0
 43 44  2  0  0  0
 45 46  1  0  0  0
 45259  1  0  0  0
 46 49  1  0  0  0
 46 47  1  0  0  0
 46260  1  0  0  0
 47 48  1  0  0  0
 47261  1  0  0  0
 47262  1  0  0  0
 48263  1  0  0  0
 49 51  1  0  0  0
 49 50  2  0  0  0
 51 52  1  0  0  0
 51264  1  0  0  0
 52 60  1  0  0  0
 52 53  1  0  0  0
 52265  1  0  0  0
 53 54  1  0  0  0
 53266  1  0  0  0
 53267  1  0  0  0
 54 55  2  0  0  0
 54 59  1  0  0  0
 55 56  1  0  0  0
 55268  1  0  0  0
 56 57  2  0  0  0
 56269  1  0  0  0
 57 58  1  0  0  0
 57270  1  0  0  0
 58 59  2  0  0  0
 58271  1  0  0  0
 59272  1  0  0  0
 60 62  1  0  0  0
 60 61  2  0  0  0
 62 63  1  0  0  0
 62273  1  0  0  0
 63 66  1  0  0  0
 63 64  1  0  0  0
 63274  1  0  0  0
 64 65  1  0  0  0
 64275  1  0  0  0
 64276  1  0  0  0
 65277  1  0  0  0
 66 68  1  0  0  0
 66 67  2  0  0  0
 68 69  1  0  0  0
 68278  1  0  0  0
 69 74  1  0  0  0
 69 70  1  0  0  0
 69279  1  0  0  0
 70 71  1  0  0  0
 70280  1  0  0  0
 70281  1  0  0  0
 71 73  1  0  0  0
 71 72  2  0  0  0
 73282  1  0  0  0
 74 76  1  0  0  0
 74 75  2  0  0  0
 76 77  1  0  0  0
 76283  1  0  0  0
 77 83  1  0  0  0
 77 78  1  0  0  0
 77284  1  0  0  0
 78 79  1  0  0  0
 78285  1  0  0  0
 78286  1  0  0  0
 79 80  1  0  0  0
 79287  1  0  0  0
 79288  1  0  0  0
 80 81  1  0  0  0
 80289  1  0  0  0
 80290  1  0  0  0
 81 82  1  0  0  0
 81291  1  0  0  0
 81292  1  0  0  0
 82293  1  0  0  0
 82294  1  0  0  0
 83 85  1  0  0  0
 83 84  2  0  0  0
 85 86  1  0  0  0
 85295  1  0  0  0
 86 93  1  0  0  0
 86 87  1  0  0  0
 86296  1  0  0  0
 87 88  1  0  0  0
 87297  1  0  0  0
 87298  1  0  0  0
 88 89  2  0  0  0
 88 92  1  0  0  0
 89 90  1  0  0  0
 89299  1  0  0  0
 90 91  2  0  0  0
 91 92  1  0  0  0
 91300  1  0  0  0
 92301  1  0  0  0
 93 95  1  0  0  0
 93 94  2  0  0  0
 95 96  1  0  0  0
 95302  1  0  0  0
 96 97  1  0  0  0
 96303  1  0  0  0
 96304  1  0  0  0
 97 99  1  0  0  0
 97 98  2  0  0  0
 99100  1  0  0  0
 99305  1  0  0  0
100105  1  0  0  0
100101  1  0  0  0
100306  1  0  0  0
101102  1  0  0  0
101307  1  0  0  0
101308  1  0  0  0
102104  1  0  0  0
102103  1  0  0  0
102309  1  0  0  0
103310  1  0  0  0
103311  1  0  0  0
103312  1  0  0  0
104313  1  0  0  0
104314  1  0  0  0
104315  1  0  0  0
105107  1  0  0  0
105106  2  0  0  0
107316  1  0  0  0
107317  1  0  0  0
108109  1  0  0  0
108318  1  0  0  0
109111  1  0  0  0
109110  2  0  0  0
111113  1  0  0  0
111112  1  0  0  0
111319  1  0  0  0
112320  1  0  0  0
112321  1  0  0  0
112322  1  0  0  0
113114  1  0  0  0
113323  1  0  0  0
114116  1  0  0  0
114115  2  0  0  0
116123  1  0  0  0
116117  1  0  0  0
116324  1  0  0  0
117118  1  0  0  0
117325  1  0  0  0
117326  1  0  0  0
118119  2  0  0  0
118122  1  0  0  0
119120  1  0  0  0
119327  1  0  0  0
120121  2  0  0  0
121122  1  0  0  0
121328  1  0  0  0
122329  1  0  0  0
123124  1  0  0  0
123330  1  0  0  0
124126  1  0  0  0
124125  2  0  0  0
126130  1  0  0  0
126127  1  0  0  0
126331  1  0  0  0
127128  1  0  0  0
127332  1  0  0  0
127333  1  0  0  0
128129  1  0  0  0
128334  1  0  0  0
128335  1  0  0  0
129130  1  0  0  0
129336  1  0  0  0
129337  1  0  0  0
130131  1  0  0  0
131133  1  0  0  0
131132  2  0  0  0
133134  1  0  0  0
133338  1  0  0  0
133339  1  0  0  0
134135  1  0  0  0
134340  1  0  0  0
135137  1  0  0  0
135136  2  0  0  0
137142  1  0  0  0
137138  1  0  0  0
137341  1  0  0  0
138139  1  0  0  0
138342  1  0  0  0
138343  1  0  0  0
139141  1  0  0  0
139140  1  0  0  0
139344  1  0  0  0
140345  1  0  0  0
140346  1  0  0  0
140347  1  0  0  0
141348  1  0  0  0
141349  1  0  0  0
141350  1  0  0  0
142143  1  0  0  0
142351  1  0  0  0
143145  1  0  0  0
143144  2  0  0  0
145150  1  0  0  0
145146  1  0  0  0
145352  1  0  0  0
146147  1  0  0  0
146353  1  0  0  0
146354  1  0  0  0
147149  1  0  0  0
147148  1  0  0  0
147355  1  0  0  0
148356  1  0  0  0
148357  1  0  0  0
148358  1  0  0  0
149359  1  0  0  0
149360  1  0  0  0
149361  1  0  0  0
150151  1  0  0  0
150362  1  0  0  0
151153  1  0  0  0
151152  2  0  0  0
153162  1  0  0  0
153154  1  0  0  0
153363  1  0  0  0
154155  1  0  0  0
154364  1  0  0  0
154365  1  0  0  0
155156  2  0  0  0
155160  1  0  0  0
156157  1  0  0  0
156366  1  0  0  0
157158  2  0  0  0
157367  1  0  0  0
158159  1  0  0  0
158161  1  0  0  0
159160  2  0  0  0
159368  1  0  0  0
160369  1  0  0  0
161370  1  0  0  0
162163  1  0  0  0
162371  1  0  0  0
163165  1  0  0  0
163164  2  0  0  0
165166  1  0  0  0
165372  1  0  0  0
165373  1  0  0  0
166167  1  0  0  0
166374  1  0  0  0
167169  1  0  0  0
167168  2  0  0  0
169171  1  0  0  0
169170  1  0  0  0
169375  1  0  0  0
170376  1  0  0  0
170377  1  0  0  0
170378  1  0  0  0
171172  1  0  0  0
171379  1  0  0  0
172174  1  0  0  0
172173  2  0  0  0
174177  1  0  0  0
174175  1  0  0  0
174380  1  0  0  0
175176  1  0  0  0
175381  1  0  0  0
175382  1  0  0  0
176383  1  0  0  0
177178  1  0  0  0
177384  1  0  0  0
178180  1  0  0  0
178179  2  0  0  0
180185  1  0  0  0
180181  1  0  0  0
180385  1  0  0  0
181182  1  0  0  0
181386  1  0  0  0
181387  1  0  0  0
182184  1  0  0  0
182183  2  0  0  0
184388  1  0  0  0
184389  1  0  0  0
185186  1  0  0  0
185390  1  0  0  0
186188  1  0  0  0
186187  2  0  0  0
188193  1  0  0  0
188189  1  0  0  0
188391  1  0  0  0
189190  1  0  0  0
189392  1  0  0  0
189393  1  0  0  0
190192  1  0  0  0
190191  1  0  0  0
190394  1  0  0  0
191395  1  0  0  0
191396  1  0  0  0
191397  1  0  0  0
192398  1  0  0  0
192399  1  0  0  0
192400  1  0  0  0
193194  1  0  0  0
193401  1  0  0  0
194196  1  0  0  0
194195  2  0  0  0
196200  1  0  0  0
196197  1  0  0  0
196402  1  0  0  0
197199  1  0  0  0
197198  1  0  0  0
197403  1  0  0  0
198404  1  0  0  0
198405  1  0  0  0
198406  1  0  0  0
199407  1  0  0  0
200201  1  0  0  0
200408  1  0  0  0
201203  1  0  0  0
201202  2  0  0  0
203214  1  0  0  0
203204  1  0  0  0
203409  1  0  0  0
204205  1  0  0  0
204410  1  0  0  0
204411  1  0  0  0
205213  1  0  0  0
205206  2  0  0  0
206207  1  0  0  0
206412  1  0  0  0
207208  1  0  0  0
207413  1  0  0  0
208213  1  0  0  0
208209  2  0  0  0
209210  1  0  0  0
209414  1  0  0  0
210211  2  0  0  0
210415  1  0  0  0
211212  1  0  0  0
211416  1  0  0  0
212213  2  0  0  0
212417  1  0  0  0
214215  1  0  0  0
214418  1  0  0  0
215217  1  0  0  0
215216  2  0  0  0
217218  1  0  0  0
217419  1  0  0  0
217420  1  0  0  0
218421  1  0  0  0
218422  1  0  0  0
M  END

>  <Chemical Name>
BDBM85171

>  <PubChem CID>
91898928

>  <Formula>
C137H204N42O39

>  <Molecular Weight>
3063.394000

>  <IUPAC Name>


>  <XlogP>
-13.6

>  <Hydrogen Bond Donors>
44

>  <Hydrogen Bond Acceptors>
45

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CC1=CN=CN1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC3=CN=CN3)C(=O)NCC(=O)NC(CC(C)C)C(=O)N)NC(=O)C(C)NC(=O)C(CC4=CN=CN4)NC(=O)C5CCCN5C(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)CNC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(CC7=CNC8=CC=CC=C87)NC(=O)CN

>  <Isomeric SMILES>
CCC(C)C(C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CC1=CN=CN1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC3=CN=CN3)C(=O)NCC(=O)NC(CC(C)C)C(=O)N)NC(=O)C(C)NC(=O)C(CC4=CN=CN4)NC(=O)C5CCCN5C(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)CNC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)[C@H](CC7=CNC8=CC=CC=C87)NC(=O)CN

>  <InChI Std. ID>
InChI=1S/C137H204N42O39/c1-14-70(10)111(135(217)173-98(51-110(193)194)129(211)169-95(48-103(140)185)126(208)167-94(47-79-56-147-65-155-79)125(207)162-84(29-22-36-148-137(143)144)119(201)174-100(61-181)132(214)165-90(42-74-24-16-15-17-25-74)124(206)176-101(62-182)133(215)170-97(50-109(191)192)128(210)161-83(28-20-21-35-138)118(200)166-92(45-77-54-145-63-153-77)117(199)151-58-106(188)158-85(113(142)195)38-66(2)3)177-115(197)72(12)157-120(202)93(46-78-55-146-64-154-78)171-134(216)102-30-23-37-179(102)108(190)59-152-116(198)86(39-67(4)5)163-121(203)87(40-68(6)7)164-123(205)89(43-75-31-33-80(184)34-32-75)160-107(189)57-150-114(196)71(11)156-131(213)99(60-180)175-127(209)96(49-104(141)186)168-122(204)88(41-69(8)9)172-136(218)112(73(13)183)178-130(212)91(159-105(187)52-139)44-76-53-149-82-27-19-18-26-81(76)82/h15-19,24-27,31-34,53-56,63-73,83-102,111-112,149,180-184H,14,20-23,28-30,35-52,57-62,138-139H2,1-13H3,(H2,140,185)(H2,141,186)(H2,142,195)(H,145,153)(H,146,154)(H,147,155)(H,150,196)(H,151,199)(H,152,198)(H,156,213)(H,157,202)(H,158,188)(H,159,187)(H,160,189)(H,161,210)(H,162,207)(H,163,203)(H,164,205)(H,165,214)(H,166,200)(H,167,208)(H,168,204)(H,169,211)(H,170,215)(H,171,216)(H,172,218)(H,173,217)(H,174,201)(H,175,209)(H,176,206)(H,177,197)(H,178,212)(H,191,192)(H,193,194)(H4,143,144,148)/t70?,71?,72?,73?,83?,84?,85?,86?,87?,88?,89?,90?,91-,92?,93?,94?,95?,96?,97?,98?,99?,100?,101?,102?,111?,112?/m0/s1

>  <InChI Key>
XHLNFXMYVKWJPE-OIORMSNTSA-N

