NP-MRD: Showing NP-Card for Divamide A (NP0017433)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-01-06 02:09:05 UTC

Updated at

2021-07-15 17:25:29 UTC

NP-MRD ID

NP0017433

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Divamide A

Provided By

NPAtlas

Description

Divamide A is found in Prochloron didemni. It was first documented in 2018 (PMID: 29291350). Based on a literature review very few articles have been published on divamide A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107263D          

277281  0  0  0  0            999 V2000
  -11.9951   -2.2037   -2.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8823   -3.0218   -1.1406 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4907   -3.1258   -0.5892 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5287   -3.9725    0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8154   -1.7860   -0.3613 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5081   -2.0773    0.1576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2887   -2.0680   -0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3025   -1.4605   -0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0832   -2.7019   -1.8886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1655   -4.1479   -1.8478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2077   -4.9683   -1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6291   -5.7977   -0.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7501   -4.9518   -1.4554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3224   -6.2679   -2.1232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6108   -7.4473   -1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514   -7.9634   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0865   -9.0876    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2864   -9.7389    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1510   -9.2460   -0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7939   -8.1273   -1.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0450   -4.7384   -0.2350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238   -4.5121   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9560   -5.0299    0.7705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441   -3.6941   -1.1584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6825   -4.4149   -1.6138 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2217   -4.7379   -0.5593 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.5540   -4.8841   -1.1691 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9186   -3.7255   -2.0485 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4293   -3.5512   -2.0614 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8068   -2.9933   -3.4149 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9447   -3.8252   -3.9583 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3051   -4.9845   -4.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135   -5.2178   -5.8876 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409   -5.8439   -3.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7768   -3.1195   -4.8849 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0008   -2.4691   -4.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0028   -2.7030   -5.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2233   -1.5263   -3.4732 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1290   -0.4558   -3.8754 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574    0.8976   -4.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5590    1.7924   -3.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4914    1.3657   -4.6413 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7762    1.4698   -6.1468 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9541    2.3635   -6.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0614    0.1745   -6.6247 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975    2.6965   -4.1534 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721    3.4534   -4.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296    4.7058   -4.7814 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227    2.8222   -4.7615 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0996    2.7732   -3.4556 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    3.8932   -2.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833    4.1096   -1.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542    4.7493   -3.5930 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9183    6.1793   -3.6747 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1999    6.8651   -4.6939 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8014    6.9397   -2.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800    6.6243   -1.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743    8.1560   -2.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698    4.5674   -3.2634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7411    5.1191   -2.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112    5.8742   -2.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6771    4.9770   -0.8135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5588    3.8297   -0.3404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7327    2.3149   -0.8262 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559    1.8560    0.2356 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9358    2.8522    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846    0.4559    0.7373 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5986   -0.2827    0.9670 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799   -0.7925    2.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425   -2.0864    2.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7509   -0.1014    3.2802 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7462    0.1480    4.3785 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4972    0.5465    5.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271    1.0876    2.9727 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462    1.1529    2.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7317    2.0380    1.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8433    0.2369    2.2003 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1347   -0.1687    3.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0212    0.9508    1.7414 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9065    0.5593    0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0897    1.3749   -0.2631 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6692   -0.6944    0.6245 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5734   -0.7956    1.7846 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9229   -1.0663    1.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3347   -1.2192    0.3919 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9885   -1.2137    2.6302 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2559   -2.6747    2.8090 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2664   -3.1114    3.7880 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6388   -2.6231    3.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8870   -1.9202    2.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6735   -2.9255    4.4065 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6427   -0.4760    3.7882 N   0  3  1  0  0  4  0  0  0  0  0  0
   10.7215   -1.1048    4.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8159   -0.1136    4.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1532    0.8407    3.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8319   -1.9507    0.6602 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7860   -1.9923   -0.7951 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8598   -2.1883   -2.2631 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2228   -3.6344   -2.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6201    0.4303    1.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958    1.5782    2.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212   -0.6798    2.3909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9003   -1.7923    1.7354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3119   -1.7893    2.3461 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9376   -0.1014    2.0982 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7864    0.5601    3.5269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0517    1.6738    4.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2009    0.9635    3.0927 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1147    0.0682    3.7776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3489   -0.3981    3.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7759   -1.4949    3.7955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2470    0.2737    2.3420 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9224    1.4517    3.0755 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8449    2.1813    2.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8305    0.8849    4.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3143   -0.5965    1.8852 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6309   -0.9787    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7656   -0.5984    0.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3837    2.3649    3.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3702    2.5313    4.7832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5648    3.5013    2.7138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6966    4.0880    1.7186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4803    4.2716    0.4441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9861    2.9368   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6963    5.1570    0.6057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4260    5.2989   -0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2245    5.4373    2.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0885    6.0566    2.9010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0147    6.0604    1.9213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4390    6.4038    0.6211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9109    7.8145    0.2231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3308    8.2006   -1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4001    7.9258    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688    6.5179    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947    6.9567    1.9263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647    6.2192   -0.1352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1100   -1.5709    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8355   -0.5172    0.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252   -2.3441   -0.7762 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0262   -1.7691   -2.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7827   -1.4062   -2.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3294   -2.8491   -3.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2756   -4.0610   -1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6286   -2.6532   -0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9069   -3.7125   -1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5282   -4.4870    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7777   -4.7964    0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2974   -3.3923    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7233   -1.2037   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4871   -2.3253    1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8162   -2.3164   -2.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0802   -2.3991   -2.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9893   -4.6306   -2.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4985   -4.1764   -2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7666   -6.3216   -3.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270   -6.1958   -2.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101   -7.4918   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4370   -9.5073    1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5449  -10.6344    0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1078   -9.7352   -0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5110   -7.7730   -2.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5548   -4.7442    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467   -3.6278   -2.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2398   -3.7404   -2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192   -5.3071   -2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089   -5.7363   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408   -5.8234   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2536   -5.0455   -0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827   -2.7688   -1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6357   -3.9812   -3.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6804   -2.8703   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8481   -4.5765   -1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674   -3.0645   -4.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0520   -1.9189   -3.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4665   -4.2745   -3.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413   -6.6847   -3.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4291   -3.0876   -5.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747   -1.0672   -3.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1244   -0.7479   -4.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545    0.6626   -4.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018    1.8339   -6.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1833    3.0460   -5.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7490    3.0302   -7.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8738    1.7612   -6.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5459    0.2606   -7.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8349    3.1706   -3.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679    1.8194   -5.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013    3.4434   -5.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837    1.8462   -2.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997    4.4081   -4.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769    6.2578   -3.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358    6.2976   -4.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320    8.7305   -3.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4307    3.8564   -3.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616    4.6279   -0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5526    3.8286   -0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7210    3.9488    0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671    1.8079   -0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733    3.5131    0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636    2.3240    2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899    3.5269    1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498   -0.0364   -0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -0.4490    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5058   -0.7773    3.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250    0.9339    4.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017   -0.8236    4.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9728    1.1591    6.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1934    1.9717    3.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621   -0.6195    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1902   -0.0010    3.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5215    0.3954    4.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -1.2503    3.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786    1.8664    2.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2966   -0.7191   -0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1674   -0.6634    2.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9293   -0.7619    2.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2954   -3.2226    2.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5833   -3.0868    1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2804   -4.2703    3.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0215   -2.9521    4.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3849   -2.2509    4.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2370   -1.3842    5.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3113   -2.0300    4.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8720   -0.4458    4.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9214   -0.7605    5.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7060    0.0462    4.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5610    0.9037    5.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0465    0.8641    2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2176    1.1179    3.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9096    1.6343    3.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5825   -2.7916    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508   -2.1665    1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8343   -1.6822   -1.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6897   -4.2256   -1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8125   -4.0253   -3.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3181   -3.8172   -2.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077   -0.7661    3.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3397   -2.6818    1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686   -2.4702    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2564   -2.0116    3.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8292   -0.2780    4.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2453    2.6758    3.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9631    1.4353    4.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2691    1.6911    5.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3056    0.8830    1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7876   -0.2582    4.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6438    0.7119    1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2268    2.1048    3.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3280    2.5492    1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2862    3.0252    2.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7006    1.5148    1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3481    0.0090    4.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8446    0.6628    3.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9640    1.6474    4.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9338   -0.9763    2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4711    4.0480    2.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8505    3.4127    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8722    4.7144   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9110    2.6899    0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1926    2.1983    0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1835    3.0663   -1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4555    4.6442    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5030    6.1453    1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2937    5.9658   -0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8325    4.3259   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7982    5.7756   -1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4380    6.3306    2.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7590    5.7580   -0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5412    8.5652    0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    8.1098   -1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679    9.2444   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7586    7.5369   -1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8613    8.1222    1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6088    8.8560   -0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8508    7.1099   -0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2741    6.9977   -0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -1.8976   -1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 53 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 69 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 71 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  2  0  0  0  0
 75 77  1  0  0  0  0
 77 78  1  0  0  0  0
 77 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  2  0  0  0  0
 80 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  2  0  0  0  0
 84 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  2  0  0  0  0
 89 91  1  0  0  0  0
 86 92  1  0  0  0  0
 92 93  1  1  0  0  0
 92 94  1  0  0  0  0
 92 95  1  0  0  0  0
 82 96  1  0  0  0  0
 96 97  1  0  0  0  0
 97 98  1  0  0  0  0
 98 99  1  0  0  0  0
 67100  1  0  0  0  0
100101  2  0  0  0  0
100102  1  0  0  0  0
102103  1  0  0  0  0
103104  1  0  0  0  0
104105  1  0  0  0  0
105106  1  0  0  0  0
106107  1  0  0  0  0
106108  1  0  0  0  0
108109  1  0  0  0  0
109110  1  0  0  0  0
110111  2  0  0  0  0
110112  1  0  0  0  0
112113  1  0  0  0  0
113114  1  0  0  0  0
113115  1  0  0  0  0
112116  1  0  0  0  0
116117  1  0  0  0  0
117118  2  0  0  0  0
108119  1  0  0  0  0
119120  2  0  0  0  0
119121  1  0  0  0  0
121122  1  0  0  0  0
122123  1  0  0  0  0
123124  1  0  0  0  0
123125  1  0  0  0  0
125126  1  0  0  0  0
122127  1  0  0  0  0
127128  2  0  0  0  0
127129  1  0  0  0  0
129130  1  0  0  0  0
130131  1  0  0  0  0
131132  1  0  0  0  0
131133  1  0  0  0  0
130134  1  0  0  0  0
134135  2  0  0  0  0
134136  1  0  0  0  0
103137  1  0  0  0  0
137138  2  0  0  0  0
137139  1  0  0  0  0
117  5  1  0  0  0  0
 20 15  1  0  0  0  0
139 24  1  0  0  0  0
 98 38  1  0  0  0  0
136 62  1  0  0  0  0
  1140  1  0  0  0  0
  1141  1  0  0  0  0
  1142  1  0  0  0  0
  2143  1  0  0  0  0
  2144  1  0  0  0  0
  3145  1  6  0  0  0
  4146  1  0  0  0  0
  4147  1  0  0  0  0
  4148  1  0  0  0  0
  5149  1  6  0  0  0
  6150  1  0  0  0  0
  9151  1  0  0  0  0
  9152  1  0  0  0  0
 10153  1  0  0  0  0
 13154  1  6  0  0  0
 14155  1  0  0  0  0
 14156  1  0  0  0  0
 16157  1  0  0  0  0
 17158  1  0  0  0  0
 18159  1  0  0  0  0
 19160  1  0  0  0  0
 20161  1  0  0  0  0
 21162  1  0  0  0  0
 24163  1  6  0  0  0
 25164  1  0  0  0  0
 25165  1  0  0  0  0
 26166  1  0  0  0  0
 27167  1  0  0  0  0
 27168  1  0  0  0  0
 28169  1  0  0  0  0
 28170  1  0  0  0  0
 29171  1  0  0  0  0
 29172  1  0  0  0  0
 30173  1  0  0  0  0
 30174  1  0  0  0  0
 31175  1  1  0  0  0
 34176  1  0  0  0  0
 35177  1  0  0  0  0
 38178  1  1  0  0  0
 39179  1  0  0  0  0
 42180  1  6  0  0  0
 43181  1  6  0  0  0
 44182  1  0  0  0  0
 44183  1  0  0  0  0
 44184  1  0  0  0  0
 45185  1  0  0  0  0
 46186  1  0  0  0  0
 49187  1  0  0  0  0
 49188  1  0  0  0  0
 50189  1  0  0  0  0
 53190  1  6  0  0  0
 54191  1  6  0  0  0
 55192  1  0  0  0  0
 58193  1  0  0  0  0
 59194  1  0  0  0  0
 62195  1  6  0  0  0
 63196  1  0  0  0  0
 63197  1  0  0  0  0
 65198  1  6  0  0  0
 66199  1  0  0  0  0
 66200  1  0  0  0  0
 66201  1  0  0  0  0
 67202  1  6  0  0  0
 68203  1  0  0  0  0
 71204  1  1  0  0  0
 72205  1  0  0  0  0
 72206  1  0  0  0  0
 73207  1  0  0  0  0
 74208  1  0  0  0  0
 77209  1  6  0  0  0
 78210  1  0  0  0  0
 78211  1  0  0  0  0
 78212  1  0  0  0  0
 79213  1  0  0  0  0
 82214  1  6  0  0  0
 83215  1  0  0  0  0
 86216  1  6  0  0  0
 87217  1  0  0  0  0
 87218  1  0  0  0  0
 88219  1  0  0  0  0
 88220  1  0  0  0  0
 91221  1  0  0  0  0
 93222  1  0  0  0  0
 93223  1  0  0  0  0
 93224  1  0  0  0  0
 94225  1  0  0  0  0
 94226  1  0  0  0  0
 94227  1  0  0  0  0
 95228  1  0  0  0  0
 95229  1  0  0  0  0
 95230  1  0  0  0  0
 96231  1  0  0  0  0
 96232  1  0  0  0  0
 98233  1  1  0  0  0
 99234  1  0  0  0  0
 99235  1  0  0  0  0
 99236  1  0  0  0  0
102237  1  0  0  0  0
103238  1  6  0  0  0
104239  1  0  0  0  0
104240  1  0  0  0  0
106241  1  1  0  0  0
107242  1  0  0  0  0
107243  1  0  0  0  0
107244  1  0  0  0  0
108245  1  6  0  0  0
109246  1  0  0  0  0
112247  1  6  0  0  0
113248  1  1  0  0  0
114249  1  0  0  0  0
114250  1  0  0  0  0
114251  1  0  0  0  0
115252  1  0  0  0  0
115253  1  0  0  0  0
115254  1  0  0  0  0
116255  1  0  0  0  0
121256  1  0  0  0  0
122257  1  6  0  0  0
123258  1  6  0  0  0
124259  1  0  0  0  0
124260  1  0  0  0  0
124261  1  0  0  0  0
125262  1  0  0  0  0
125263  1  0  0  0  0
126264  1  0  0  0  0
126265  1  0  0  0  0
126266  1  0  0  0  0
129267  1  0  0  0  0
130268  1  6  0  0  0
131269  1  1  0  0  0
132270  1  0  0  0  0
132271  1  0  0  0  0
132272  1  0  0  0  0
133273  1  0  0  0  0
133274  1  0  0  0  0
133275  1  0  0  0  0
136276  1  0  0  0  0
139277  1  0  0  0  0
M  CHG  1  92   1
M  END

     RDKit          3D

277281  0  0  0  0  0  0  0  0999 V2000
  -11.9951   -2.2037   -2.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8823   -3.0218   -1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4907   -3.1258   -0.5892 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5287   -3.9725    0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8154   -1.7860   -0.3613 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5081   -2.0773    0.1576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2887   -2.0680   -0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3025   -1.4605   -0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0832   -2.7019   -1.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1655   -4.1479   -1.8478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2077   -4.9683   -1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6291   -5.7977   -0.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7501   -4.9518   -1.4554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3224   -6.2679   -2.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6108   -7.4473   -1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514   -7.9634   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0865   -9.0876    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2864   -9.7389    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1510   -9.2460   -0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7939   -8.1273   -1.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0450   -4.7384   -0.2350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238   -4.5121   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9560   -5.0299    0.7705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441   -3.6941   -1.1584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6825   -4.4149   -1.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217   -4.7379   -0.5593 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5540   -4.8841   -1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9186   -3.7255   -2.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293   -3.5512   -2.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068   -2.9933   -3.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9447   -3.8252   -3.9583 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3051   -4.9845   -4.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135   -5.2178   -5.8876 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409   -5.8439   -3.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7768   -3.1195   -4.8849 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0008   -2.4691   -4.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0028   -2.7030   -5.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2233   -1.5263   -3.4732 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1290   -0.4558   -3.8754 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574    0.8976   -4.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5590    1.7924   -3.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4914    1.3657   -4.6413 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7762    1.4698   -6.1468 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9541    2.3635   -6.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0614    0.1745   -6.6247 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975    2.6965   -4.1534 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721    3.4534   -4.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296    4.7058   -4.7814 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227    2.8222   -4.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0996    2.7732   -3.4556 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    3.8932   -2.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833    4.1096   -1.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542    4.7493   -3.5930 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9183    6.1793   -3.6747 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1999    6.8651   -4.6939 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8014    6.9397   -2.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800    6.6243   -1.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743    8.1560   -2.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698    4.5674   -3.2634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7411    5.1191   -2.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112    5.8742   -2.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6771    4.9770   -0.8135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5588    3.8297   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327    2.3149   -0.8262 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559    1.8560    0.2356 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9358    2.8522    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846    0.4559    0.7373 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5986   -0.2827    0.9670 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799   -0.7925    2.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425   -2.0864    2.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7509   -0.1014    3.2802 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7462    0.1480    4.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972    0.5465    5.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271    1.0876    2.9727 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462    1.1529    2.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7317    2.0380    1.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8433    0.2369    2.2003 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1347   -0.1687    3.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0212    0.9508    1.7414 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9065    0.5593    0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0897    1.3749   -0.2631 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6692   -0.6944    0.6245 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5734   -0.7956    1.7846 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9229   -1.0663    1.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3347   -1.2192    0.3919 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9885   -1.2137    2.6302 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2559   -2.6747    2.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2664   -3.1114    3.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6388   -2.6231    3.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8870   -1.9202    2.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6735   -2.9255    4.4065 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6427   -0.4760    3.7882 N   0  0  1  0  0  4  0  0  0  0  0  0
   10.7215   -1.1048    4.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8159   -0.1136    4.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1532    0.8407    3.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8319   -1.9507    0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7860   -1.9923   -0.7951 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8598   -2.1883   -2.2631 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2228   -3.6344   -2.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6201    0.4303    1.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958    1.5782    2.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212   -0.6798    2.3909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9003   -1.7923    1.7354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3119   -1.7893    2.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376   -0.1014    2.0982 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7864    0.5601    3.5269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0517    1.6738    4.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2009    0.9635    3.0927 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1147    0.0682    3.7776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3489   -0.3981    3.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7759   -1.4949    3.7955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2470    0.2737    2.3420 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9224    1.4517    3.0755 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8449    2.1813    2.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8305    0.8849    4.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3143   -0.5965    1.8852 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6309   -0.9787    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7656   -0.5984    0.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3837    2.3649    3.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3702    2.5313    4.7832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5648    3.5013    2.7138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6966    4.0880    1.7186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4803    4.2716    0.4441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9861    2.9368   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6963    5.1570    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4260    5.2989   -0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2245    5.4373    2.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0885    6.0566    2.9010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0147    6.0604    1.9213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4390    6.4038    0.6211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9109    7.8145    0.2231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3308    8.2006   -1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4001    7.9258    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688    6.5179    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947    6.9567    1.9263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647    6.2192   -0.1352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1100   -1.5709    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8355   -0.5172    0.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252   -2.3441   -0.7762 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0262   -1.7691   -2.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7827   -1.4062   -2.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3294   -2.8491   -3.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2756   -4.0610   -1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6286   -2.6532   -0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9069   -3.7125   -1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5282   -4.4870    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7777   -4.7964    0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2974   -3.3923    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7233   -1.2037   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4871   -2.3253    1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8162   -2.3164   -2.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0802   -2.3991   -2.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9893   -4.6306   -2.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4985   -4.1764   -2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7666   -6.3216   -3.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270   -6.1958   -2.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101   -7.4918   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4370   -9.5073    1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5449  -10.6344    0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1078   -9.7352   -0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5110   -7.7730   -2.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5548   -4.7442    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467   -3.6278   -2.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2398   -3.7404   -2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192   -5.3071   -2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089   -5.7363   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408   -5.8234   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2536   -5.0455   -0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827   -2.7688   -1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6357   -3.9812   -3.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6804   -2.8703   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8481   -4.5765   -1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674   -3.0645   -4.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0520   -1.9189   -3.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4665   -4.2745   -3.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413   -6.6847   -3.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4291   -3.0876   -5.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747   -1.0672   -3.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1244   -0.7479   -4.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545    0.6626   -4.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018    1.8339   -6.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1833    3.0460   -5.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7490    3.0302   -7.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8738    1.7612   -6.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5459    0.2606   -7.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8349    3.1706   -3.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679    1.8194   -5.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013    3.4434   -5.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837    1.8462   -2.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997    4.4081   -4.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769    6.2578   -3.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358    6.2976   -4.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320    8.7305   -3.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4307    3.8564   -3.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616    4.6279   -0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5526    3.8286   -0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7210    3.9488    0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671    1.8079   -0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733    3.5131    0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636    2.3240    2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899    3.5269    1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498   -0.0364   -0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -0.4490    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5058   -0.7773    3.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250    0.9339    4.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017   -0.8236    4.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9728    1.1591    6.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1934    1.9717    3.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621   -0.6195    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1902   -0.0010    3.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5215    0.3954    4.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -1.2503    3.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786    1.8664    2.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2966   -0.7191   -0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1674   -0.6634    2.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9293   -0.7619    2.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2954   -3.2226    2.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5833   -3.0868    1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2804   -4.2703    3.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0215   -2.9521    4.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3849   -2.2509    4.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2370   -1.3842    5.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3113   -2.0300    4.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8720   -0.4458    4.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9214   -0.7605    5.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7060    0.0462    4.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5610    0.9037    5.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0465    0.8641    2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2176    1.1179    3.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9096    1.6343    3.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5825   -2.7916    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508   -2.1665    1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8343   -1.6822   -1.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6897   -4.2256   -1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8125   -4.0253   -3.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3181   -3.8172   -2.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077   -0.7661    3.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3397   -2.6818    1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686   -2.4702    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2564   -2.0116    3.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8292   -0.2780    4.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2453    2.6758    3.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9631    1.4353    4.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2691    1.6911    5.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3056    0.8830    1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7876   -0.2582    4.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6438    0.7119    1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2268    2.1048    3.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3280    2.5492    1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2862    3.0252    2.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7006    1.5148    1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3481    0.0090    4.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8446    0.6628    3.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9640    1.6474    4.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9338   -0.9763    2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4711    4.0480    2.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8505    3.4127    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8722    4.7144   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9110    2.6899    0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1926    2.1983    0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1835    3.0663   -1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4555    4.6442    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5030    6.1453    1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2937    5.9658   -0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8325    4.3259   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7982    5.7756   -1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4380    6.3306    2.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7590    5.7580   -0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5412    8.5652    0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    8.1098   -1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679    9.2444   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7586    7.5369   -1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8613    8.1222    1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6088    8.8560   -0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8508    7.1099   -0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2741    6.9977   -0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -1.8976   -1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 31 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 42 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  2  0
 56 58  1  0
 53 59  1  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 65 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 69 71  1  0
 71 72  1  0
 72 73  1  0
 71 74  1  0
 74 75  1  0
 75 76  2  0
 75 77  1  0
 77 78  1  0
 77 79  1  0
 79 80  1  0
 80 81  2  0
 80 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  2  0
 84 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  2  0
 89 91  1  0
 86 92  1  0
 92 93  1  1
 92 94  1  0
 92 95  1  0
 82 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 67100  1  0
100101  2  0
100102  1  0
102103  1  0
103104  1  0
104105  1  0
105106  1  0
106107  1  0
106108  1  0
108109  1  0
109110  1  0
110111  2  0
110112  1  0
112113  1  0
113114  1  0
113115  1  0
112116  1  0
116117  1  0
117118  2  0
108119  1  0
119120  2  0
119121  1  0
121122  1  0
122123  1  0
123124  1  0
123125  1  0
125126  1  0
122127  1  0
127128  2  0
127129  1  0
129130  1  0
130131  1  0
131132  1  0
131133  1  0
130134  1  0
134135  2  0
134136  1  0
103137  1  0
137138  2  0
137139  1  0
117  5  1  0
 20 15  1  0
139 24  1  0
 98 38  1  0
136 62  1  0
  1140  1  0
  1141  1  0
  1142  1  0
  2143  1  0
  2144  1  0
  3145  1  6
  4146  1  0
  4147  1  0
  4148  1  0
  5149  1  6
  6150  1  0
  9151  1  0
  9152  1  0
 10153  1  0
 13154  1  6
 14155  1  0
 14156  1  0
 16157  1  0
 17158  1  0
 18159  1  0
 19160  1  0
 20161  1  0
 21162  1  0
 24163  1  6
 25164  1  0
 25165  1  0
 26166  1  0
 27167  1  0
 27168  1  0
 28169  1  0
 28170  1  0
 29171  1  0
 29172  1  0
 30173  1  0
 30174  1  0
 31175  1  1
 34176  1  0
 35177  1  0
 38178  1  1
 39179  1  0
 42180  1  6
 43181  1  6
 44182  1  0
 44183  1  0
 44184  1  0
 45185  1  0
 46186  1  0
 49187  1  0
 49188  1  0
 50189  1  0
 53190  1  6
 54191  1  6
 55192  1  0
 58193  1  0
 59194  1  0
 62195  1  6
 63196  1  0
 63197  1  0
 65198  1  6
 66199  1  0
 66200  1  0
 66201  1  0
 67202  1  6
 68203  1  0
 71204  1  1
 72205  1  0
 72206  1  0
 73207  1  0
 74208  1  0
 77209  1  6
 78210  1  0
 78211  1  0
 78212  1  0
 79213  1  0
 82214  1  6
 83215  1  0
 86216  1  6
 87217  1  0
 87218  1  0
 88219  1  0
 88220  1  0
 91221  1  0
 93222  1  0
 93223  1  0
 93224  1  0
 94225  1  0
 94226  1  0
 94227  1  0
 95228  1  0
 95229  1  0
 95230  1  0
 96231  1  0
 96232  1  0
 98233  1  1
 99234  1  0
 99235  1  0
 99236  1  0
102237  1  0
103238  1  6
104239  1  0
104240  1  0
106241  1  1
107242  1  0
107243  1  0
107244  1  0
108245  1  6
109246  1  0
112247  1  6
113248  1  1
114249  1  0
114250  1  0
114251  1  0
115252  1  0
115253  1  0
115254  1  0
116255  1  0
121256  1  0
122257  1  6
123258  1  6
124259  1  0
124260  1  0
124261  1  0
125262  1  0
125263  1  0
126264  1  0
126265  1  0
126266  1  0
129267  1  0
130268  1  6
131269  1  1
132270  1  0
132271  1  0
132272  1  0
133273  1  0
133274  1  0
133275  1  0
136276  1  0
139277  1  0
M  CHG  1  92   1
M  END


  Mrv1652307042107263D          

277281  0  0  0  0            999 V2000
  -11.9951   -2.2037   -2.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8823   -3.0218   -1.1406 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4907   -3.1258   -0.5892 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5287   -3.9725    0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8154   -1.7860   -0.3613 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5081   -2.0773    0.1576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2887   -2.0680   -0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3025   -1.4605   -0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0832   -2.7019   -1.8886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1655   -4.1479   -1.8478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2077   -4.9683   -1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6291   -5.7977   -0.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7501   -4.9518   -1.4554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3224   -6.2679   -2.1232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6108   -7.4473   -1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514   -7.9634   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0865   -9.0876    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2864   -9.7389    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1510   -9.2460   -0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7939   -8.1273   -1.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0450   -4.7384   -0.2350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238   -4.5121   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9560   -5.0299    0.7705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441   -3.6941   -1.1584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6825   -4.4149   -1.6138 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2217   -4.7379   -0.5593 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.5540   -4.8841   -1.1691 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9186   -3.7255   -2.0485 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4293   -3.5512   -2.0614 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8068   -2.9933   -3.4149 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9447   -3.8252   -3.9583 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3051   -4.9845   -4.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135   -5.2178   -5.8876 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409   -5.8439   -3.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7768   -3.1195   -4.8849 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0008   -2.4691   -4.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0028   -2.7030   -5.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2233   -1.5263   -3.4732 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1290   -0.4558   -3.8754 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574    0.8976   -4.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5590    1.7924   -3.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4914    1.3657   -4.6413 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7762    1.4698   -6.1468 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9541    2.3635   -6.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0614    0.1745   -6.6247 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975    2.6965   -4.1534 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721    3.4534   -4.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296    4.7058   -4.7814 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227    2.8222   -4.7615 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0996    2.7732   -3.4556 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    3.8932   -2.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833    4.1096   -1.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542    4.7493   -3.5930 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9183    6.1793   -3.6747 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1999    6.8651   -4.6939 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8014    6.9397   -2.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800    6.6243   -1.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743    8.1560   -2.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698    4.5674   -3.2634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7411    5.1191   -2.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112    5.8742   -2.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6771    4.9770   -0.8135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5588    3.8297   -0.3404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7327    2.3149   -0.8262 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559    1.8560    0.2356 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9358    2.8522    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846    0.4559    0.7373 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5986   -0.2827    0.9670 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799   -0.7925    2.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425   -2.0864    2.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7509   -0.1014    3.2802 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7462    0.1480    4.3785 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4972    0.5465    5.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271    1.0876    2.9727 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462    1.1529    2.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7317    2.0380    1.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8433    0.2369    2.2003 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1347   -0.1687    3.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0212    0.9508    1.7414 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9065    0.5593    0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0897    1.3749   -0.2631 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6692   -0.6944    0.6245 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5734   -0.7956    1.7846 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9229   -1.0663    1.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3347   -1.2192    0.3919 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9885   -1.2137    2.6302 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2559   -2.6747    2.8090 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2664   -3.1114    3.7880 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6388   -2.6231    3.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8870   -1.9202    2.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6735   -2.9255    4.4065 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6427   -0.4760    3.7882 N   0  3  1  0  0  4  0  0  0  0  0  0
   10.7215   -1.1048    4.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8159   -0.1136    4.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1532    0.8407    3.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8319   -1.9507    0.6602 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7860   -1.9923   -0.7951 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8598   -2.1883   -2.2631 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2228   -3.6344   -2.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6201    0.4303    1.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958    1.5782    2.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212   -0.6798    2.3909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9003   -1.7923    1.7354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3119   -1.7893    2.3461 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9376   -0.1014    2.0982 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7864    0.5601    3.5269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0517    1.6738    4.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2009    0.9635    3.0927 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1147    0.0682    3.7776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3489   -0.3981    3.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7759   -1.4949    3.7955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2470    0.2737    2.3420 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9224    1.4517    3.0755 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8449    2.1813    2.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8305    0.8849    4.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3143   -0.5965    1.8852 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6309   -0.9787    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7656   -0.5984    0.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3837    2.3649    3.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3702    2.5313    4.7832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5648    3.5013    2.7138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6966    4.0880    1.7186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4803    4.2716    0.4441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9861    2.9368   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6963    5.1570    0.6057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4260    5.2989   -0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2245    5.4373    2.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0885    6.0566    2.9010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0147    6.0604    1.9213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4390    6.4038    0.6211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9109    7.8145    0.2231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3308    8.2006   -1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4001    7.9258    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688    6.5179    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947    6.9567    1.9263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647    6.2192   -0.1352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1100   -1.5709    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8355   -0.5172    0.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252   -2.3441   -0.7762 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0262   -1.7691   -2.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7827   -1.4062   -2.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3294   -2.8491   -3.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2756   -4.0610   -1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6286   -2.6532   -0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9069   -3.7125   -1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5282   -4.4870    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7777   -4.7964    0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2974   -3.3923    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7233   -1.2037   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4871   -2.3253    1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8162   -2.3164   -2.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0802   -2.3991   -2.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9893   -4.6306   -2.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4985   -4.1764   -2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7666   -6.3216   -3.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270   -6.1958   -2.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101   -7.4918   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4370   -9.5073    1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5449  -10.6344    0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1078   -9.7352   -0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5110   -7.7730   -2.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5548   -4.7442    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467   -3.6278   -2.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2398   -3.7404   -2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192   -5.3071   -2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089   -5.7363   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408   -5.8234   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2536   -5.0455   -0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827   -2.7688   -1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6357   -3.9812   -3.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6804   -2.8703   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8481   -4.5765   -1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674   -3.0645   -4.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0520   -1.9189   -3.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4665   -4.2745   -3.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413   -6.6847   -3.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4291   -3.0876   -5.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747   -1.0672   -3.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1244   -0.7479   -4.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545    0.6626   -4.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018    1.8339   -6.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1833    3.0460   -5.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7490    3.0302   -7.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8738    1.7612   -6.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5459    0.2606   -7.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8349    3.1706   -3.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679    1.8194   -5.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013    3.4434   -5.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837    1.8462   -2.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997    4.4081   -4.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769    6.2578   -3.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358    6.2976   -4.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320    8.7305   -3.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4307    3.8564   -3.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616    4.6279   -0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5526    3.8286   -0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7210    3.9488    0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671    1.8079   -0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733    3.5131    0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636    2.3240    2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899    3.5269    1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498   -0.0364   -0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -0.4490    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5058   -0.7773    3.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250    0.9339    4.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017   -0.8236    4.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9728    1.1591    6.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1934    1.9717    3.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621   -0.6195    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1902   -0.0010    3.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5215    0.3954    4.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -1.2503    3.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786    1.8664    2.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2966   -0.7191   -0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1674   -0.6634    2.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9293   -0.7619    2.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2954   -3.2226    2.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5833   -3.0868    1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2804   -4.2703    3.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0215   -2.9521    4.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3849   -2.2509    4.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2370   -1.3842    5.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3113   -2.0300    4.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8720   -0.4458    4.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9214   -0.7605    5.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7060    0.0462    4.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5610    0.9037    5.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0465    0.8641    2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2176    1.1179    3.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9096    1.6343    3.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5825   -2.7916    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508   -2.1665    1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8343   -1.6822   -1.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6897   -4.2256   -1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8125   -4.0253   -3.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3181   -3.8172   -2.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077   -0.7661    3.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3397   -2.6818    1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686   -2.4702    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2564   -2.0116    3.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8292   -0.2780    4.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2453    2.6758    3.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9631    1.4353    4.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2691    1.6911    5.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3056    0.8830    1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7876   -0.2582    4.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6438    0.7119    1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2268    2.1048    3.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3280    2.5492    1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2862    3.0252    2.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7006    1.5148    1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3481    0.0090    4.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8446    0.6628    3.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9640    1.6474    4.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9338   -0.9763    2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4711    4.0480    2.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8505    3.4127    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8722    4.7144   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9110    2.6899    0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1926    2.1983    0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1835    3.0663   -1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4555    4.6442    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5030    6.1453    1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2937    5.9658   -0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8325    4.3259   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7982    5.7756   -1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4380    6.3306    2.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7590    5.7580   -0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5412    8.5652    0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    8.1098   -1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679    9.2444   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7586    7.5369   -1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8613    8.1222    1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6088    8.8560   -0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8508    7.1099   -0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2741    6.9977   -0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -1.8976   -1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 53 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 69 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 71 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  2  0  0  0  0
 75 77  1  0  0  0  0
 77 78  1  0  0  0  0
 77 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  2  0  0  0  0
 80 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  2  0  0  0  0
 84 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  2  0  0  0  0
 89 91  1  0  0  0  0
 86 92  1  0  0  0  0
 92 93  1  1  0  0  0
 92 94  1  0  0  0  0
 92 95  1  0  0  0  0
 82 96  1  0  0  0  0
 96 97  1  0  0  0  0
 97 98  1  0  0  0  0
 98 99  1  0  0  0  0
 67100  1  0  0  0  0
100101  2  0  0  0  0
100102  1  0  0  0  0
102103  1  0  0  0  0
103104  1  0  0  0  0
104105  1  0  0  0  0
105106  1  0  0  0  0
106107  1  0  0  0  0
106108  1  0  0  0  0
108109  1  0  0  0  0
109110  1  0  0  0  0
110111  2  0  0  0  0
110112  1  0  0  0  0
112113  1  0  0  0  0
113114  1  0  0  0  0
113115  1  0  0  0  0
112116  1  0  0  0  0
116117  1  0  0  0  0
117118  2  0  0  0  0
108119  1  0  0  0  0
119120  2  0  0  0  0
119121  1  0  0  0  0
121122  1  0  0  0  0
122123  1  0  0  0  0
123124  1  0  0  0  0
123125  1  0  0  0  0
125126  1  0  0  0  0
122127  1  0  0  0  0
127128  2  0  0  0  0
127129  1  0  0  0  0
129130  1  0  0  0  0
130131  1  0  0  0  0
131132  1  0  0  0  0
131133  1  0  0  0  0
130134  1  0  0  0  0
134135  2  0  0  0  0
134136  1  0  0  0  0
103137  1  0  0  0  0
137138  2  0  0  0  0
137139  1  0  0  0  0
117  5  1  0  0  0  0
 20 15  1  0  0  0  0
139 24  1  0  0  0  0
 98 38  1  0  0  0  0
136 62  1  0  0  0  0
  1140  1  0  0  0  0
  1141  1  0  0  0  0
  1142  1  0  0  0  0
  2143  1  0  0  0  0
  2144  1  0  0  0  0
  3145  1  6  0  0  0
  4146  1  0  0  0  0
  4147  1  0  0  0  0
  4148  1  0  0  0  0
  5149  1  6  0  0  0
  6150  1  0  0  0  0
  9151  1  0  0  0  0
  9152  1  0  0  0  0
 10153  1  0  0  0  0
 13154  1  6  0  0  0
 14155  1  0  0  0  0
 14156  1  0  0  0  0
 16157  1  0  0  0  0
 17158  1  0  0  0  0
 18159  1  0  0  0  0
 19160  1  0  0  0  0
 20161  1  0  0  0  0
 21162  1  0  0  0  0
 24163  1  6  0  0  0
 25164  1  0  0  0  0
 25165  1  0  0  0  0
 26166  1  0  0  0  0
 27167  1  0  0  0  0
 27168  1  0  0  0  0
 28169  1  0  0  0  0
 28170  1  0  0  0  0
 29171  1  0  0  0  0
 29172  1  0  0  0  0
 30173  1  0  0  0  0
 30174  1  0  0  0  0
 31175  1  1  0  0  0
 34176  1  0  0  0  0
 35177  1  0  0  0  0
 38178  1  1  0  0  0
 39179  1  0  0  0  0
 42180  1  6  0  0  0
 43181  1  6  0  0  0
 44182  1  0  0  0  0
 44183  1  0  0  0  0
 44184  1  0  0  0  0
 45185  1  0  0  0  0
 46186  1  0  0  0  0
 49187  1  0  0  0  0
 49188  1  0  0  0  0
 50189  1  0  0  0  0
 53190  1  6  0  0  0
 54191  1  6  0  0  0
 55192  1  0  0  0  0
 58193  1  0  0  0  0
 59194  1  0  0  0  0
 62195  1  6  0  0  0
 63196  1  0  0  0  0
 63197  1  0  0  0  0
 65198  1  6  0  0  0
 66199  1  0  0  0  0
 66200  1  0  0  0  0
 66201  1  0  0  0  0
 67202  1  6  0  0  0
 68203  1  0  0  0  0
 71204  1  1  0  0  0
 72205  1  0  0  0  0
 72206  1  0  0  0  0
 73207  1  0  0  0  0
 74208  1  0  0  0  0
 77209  1  6  0  0  0
 78210  1  0  0  0  0
 78211  1  0  0  0  0
 78212  1  0  0  0  0
 79213  1  0  0  0  0
 82214  1  6  0  0  0
 83215  1  0  0  0  0
 86216  1  6  0  0  0
 87217  1  0  0  0  0
 87218  1  0  0  0  0
 88219  1  0  0  0  0
 88220  1  0  0  0  0
 91221  1  0  0  0  0
 93222  1  0  0  0  0
 93223  1  0  0  0  0
 93224  1  0  0  0  0
 94225  1  0  0  0  0
 94226  1  0  0  0  0
 94227  1  0  0  0  0
 95228  1  0  0  0  0
 95229  1  0  0  0  0
 95230  1  0  0  0  0
 96231  1  0  0  0  0
 96232  1  0  0  0  0
 98233  1  1  0  0  0
 99234  1  0  0  0  0
 99235  1  0  0  0  0
 99236  1  0  0  0  0
102237  1  0  0  0  0
103238  1  6  0  0  0
104239  1  0  0  0  0
104240  1  0  0  0  0
106241  1  1  0  0  0
107242  1  0  0  0  0
107243  1  0  0  0  0
107244  1  0  0  0  0
108245  1  6  0  0  0
109246  1  0  0  0  0
112247  1  6  0  0  0
113248  1  1  0  0  0
114249  1  0  0  0  0
114250  1  0  0  0  0
114251  1  0  0  0  0
115252  1  0  0  0  0
115253  1  0  0  0  0
115254  1  0  0  0  0
116255  1  0  0  0  0
121256  1  0  0  0  0
122257  1  6  0  0  0
123258  1  6  0  0  0
124259  1  0  0  0  0
124260  1  0  0  0  0
124261  1  0  0  0  0
125262  1  0  0  0  0
125263  1  0  0  0  0
126264  1  0  0  0  0
126265  1  0  0  0  0
126266  1  0  0  0  0
129267  1  0  0  0  0
130268  1  6  0  0  0
131269  1  1  0  0  0
132270  1  0  0  0  0
132271  1  0  0  0  0
132272  1  0  0  0  0
133273  1  0  0  0  0
133274  1  0  0  0  0
133275  1  0  0  0  0
136276  1  0  0  0  0
139277  1  0  0  0  0
M  CHG  1  92   1
M  END
> <DATABASE_ID>
NP0017433

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]2([H])C(=O)N([H])[C@]3([H])C(=O)N([H])[C@]4([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C4([H])[H])[C@@]([H])(SC1([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])[C@@]([H])(O[H])C(=O)O[H])C([H])([H])S[C@@]2([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(SC3([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])O[H])C([H])([H])[H])[N+](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C87H137N21O28S3/c1-17-40(7)61-80(127)102-60(39(5)6)79(126)105-66-46(13)138-36-53-74(121)94-50(71(118)93-49(30-47-24-20-19-21-25-47)70(117)89-32-56(111)99-61)31-88-29-23-22-26-48(86(133)134)92-83(130)65-45(12)137-35-52(96-76(123)55(108(14,15)16)27-28-58(113)114)73(120)91-42(9)69(116)95-51(34-109)72(119)104-64(84(131)98-53)44(11)139-37-54(97-78(125)59(38(3)4)101-81(128)62(41(8)18-2)103-85(66)132)75(122)107-67(68(115)87(135)136)77(124)90-33-57(112)100-63(43(10)110)82(129)106-65/h19-21,24-25,38-46,48-55,59-68,88,109-110,115H,17-18,22-23,26-37H2,1-16H3,(H21-,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,111,112,113,114,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136)/p+1/t40-,41-,42-,43+,44-,45-,46-,48-,49-,50-,51-,52-,53-,54-,55-,59-,60-,61-,62-,63-,64+,65+,66+,67-,68+/m0/s1

> <INCHI_KEY>
UCUCWKJHBRGGFM-FIKWHDLOSA-O

> <FORMULA>
C87H138N21O28S3

> <MOLECULAR_WEIGHT>
2022.36

> <EXACT_MASS>
2020.91768283

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_ATOM_COUNT>
277

> <JCHEM_AVERAGE_POLARIZABILITY>
207.47591002998325

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
26

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S)-1-{[(1S,4S,10S,13R,16S,19S,22S,25S,28S,34S,37S,40R,43S,46S,49S,52R,55S,58S,65S,70S)-34-benzyl-19,28-bis[(2S)-butan-2-yl]-58-carboxy-10-[(R)-carboxy(hydroxy)methyl]-4-[(1R)-1-hydroxyethyl]-46-(hydroxymethyl)-49,55,65,70-tetramethyl-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,56-octadecaoxo-16,25-bis(propan-2-yl)-54,66,69-trithia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,57,63-nonadecaazatetracyclo[35.18.9.3^{13,43}.3^{22,40}]heptacontan-52-yl]carbamoyl}-3-carboxypropyl]trimethylazanium

> <JCHEM_LOGP>
-14.91456226379331

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.3989130403951453

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8137960428695563

> <JCHEM_PKA_STRONGEST_BASIC>
9.09508938805142

> <JCHEM_POLAR_SURFACE_AREA>
737.52

> <JCHEM_REFRACTIVITY>
507.7475000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1S)-1-{[(1S,4S,10S,13R,16S,19S,22S,25S,28S,34S,37S,40R,43S,46S,49S,52R,55S,58S,65S,70S)-34-benzyl-19,28-bis[(2S)-butan-2-yl]-58-carboxy-10-[(R)-carboxy(hydroxy)methyl]-4-[(1R)-1-hydroxyethyl]-46-(hydroxymethyl)-16,25-diisopropyl-49,55,65,70-tetramethyl-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,56-octadecaoxo-54,66,69-trithia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,57,63-nonadecaazatetracyclo[35.18.9.3^{13,43}.3^{22,40}]heptacontan-52-yl]carbamoyl}-3-carboxypropyl]trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

277281  0  0  0  0  0  0  0  0999 V2000
  -11.9951   -2.2037   -2.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8823   -3.0218   -1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4907   -3.1258   -0.5892 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5287   -3.9725    0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8154   -1.7860   -0.3613 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5081   -2.0773    0.1576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2887   -2.0680   -0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3025   -1.4605   -0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0832   -2.7019   -1.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1655   -4.1479   -1.8478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2077   -4.9683   -1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6291   -5.7977   -0.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7501   -4.9518   -1.4554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3224   -6.2679   -2.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6108   -7.4473   -1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514   -7.9634   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0865   -9.0876    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2864   -9.7389    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1510   -9.2460   -0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7939   -8.1273   -1.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0450   -4.7384   -0.2350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238   -4.5121   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9560   -5.0299    0.7705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441   -3.6941   -1.1584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6825   -4.4149   -1.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217   -4.7379   -0.5593 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5540   -4.8841   -1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9186   -3.7255   -2.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293   -3.5512   -2.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068   -2.9933   -3.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9447   -3.8252   -3.9583 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3051   -4.9845   -4.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135   -5.2178   -5.8876 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409   -5.8439   -3.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7768   -3.1195   -4.8849 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0008   -2.4691   -4.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0028   -2.7030   -5.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2233   -1.5263   -3.4732 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1290   -0.4558   -3.8754 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574    0.8976   -4.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5590    1.7924   -3.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4914    1.3657   -4.6413 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7762    1.4698   -6.1468 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9541    2.3635   -6.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0614    0.1745   -6.6247 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975    2.6965   -4.1534 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721    3.4534   -4.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296    4.7058   -4.7814 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227    2.8222   -4.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0996    2.7732   -3.4556 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    3.8932   -2.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833    4.1096   -1.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542    4.7493   -3.5930 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9183    6.1793   -3.6747 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1999    6.8651   -4.6939 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8014    6.9397   -2.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800    6.6243   -1.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743    8.1560   -2.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698    4.5674   -3.2634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7411    5.1191   -2.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112    5.8742   -2.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6771    4.9770   -0.8135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5588    3.8297   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327    2.3149   -0.8262 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559    1.8560    0.2356 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9358    2.8522    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846    0.4559    0.7373 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5986   -0.2827    0.9670 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799   -0.7925    2.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425   -2.0864    2.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7509   -0.1014    3.2802 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7462    0.1480    4.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972    0.5465    5.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271    1.0876    2.9727 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462    1.1529    2.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7317    2.0380    1.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8433    0.2369    2.2003 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1347   -0.1687    3.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0212    0.9508    1.7414 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9065    0.5593    0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0897    1.3749   -0.2631 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6692   -0.6944    0.6245 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5734   -0.7956    1.7846 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9229   -1.0663    1.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3347   -1.2192    0.3919 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9885   -1.2137    2.6302 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2559   -2.6747    2.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2664   -3.1114    3.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6388   -2.6231    3.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8870   -1.9202    2.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6735   -2.9255    4.4065 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6427   -0.4760    3.7882 N   0  0  1  0  0  4  0  0  0  0  0  0
   10.7215   -1.1048    4.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8159   -0.1136    4.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1532    0.8407    3.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8319   -1.9507    0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7860   -1.9923   -0.7951 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8598   -2.1883   -2.2631 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2228   -3.6344   -2.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6201    0.4303    1.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958    1.5782    2.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212   -0.6798    2.3909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9003   -1.7923    1.7354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3119   -1.7893    2.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376   -0.1014    2.0982 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7864    0.5601    3.5269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0517    1.6738    4.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2009    0.9635    3.0927 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1147    0.0682    3.7776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3489   -0.3981    3.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7759   -1.4949    3.7955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2470    0.2737    2.3420 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9224    1.4517    3.0755 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8449    2.1813    2.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8305    0.8849    4.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3143   -0.5965    1.8852 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6309   -0.9787    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7656   -0.5984    0.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3837    2.3649    3.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3702    2.5313    4.7832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5648    3.5013    2.7138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6966    4.0880    1.7186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4803    4.2716    0.4441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9861    2.9368   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6963    5.1570    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4260    5.2989   -0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2245    5.4373    2.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0885    6.0566    2.9010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0147    6.0604    1.9213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4390    6.4038    0.6211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9109    7.8145    0.2231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3308    8.2006   -1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4001    7.9258    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688    6.5179    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947    6.9567    1.9263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647    6.2192   -0.1352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1100   -1.5709    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8355   -0.5172    0.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252   -2.3441   -0.7762 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0262   -1.7691   -2.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7827   -1.4062   -2.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3294   -2.8491   -3.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2756   -4.0610   -1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6286   -2.6532   -0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9069   -3.7125   -1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5282   -4.4870    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7777   -4.7964    0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2974   -3.3923    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7233   -1.2037   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4871   -2.3253    1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8162   -2.3164   -2.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0802   -2.3991   -2.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9893   -4.6306   -2.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4985   -4.1764   -2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7666   -6.3216   -3.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270   -6.1958   -2.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101   -7.4918   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4370   -9.5073    1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5449  -10.6344    0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1078   -9.7352   -0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5110   -7.7730   -2.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5548   -4.7442    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467   -3.6278   -2.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2398   -3.7404   -2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192   -5.3071   -2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089   -5.7363   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408   -5.8234   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2536   -5.0455   -0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827   -2.7688   -1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6357   -3.9812   -3.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6804   -2.8703   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8481   -4.5765   -1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674   -3.0645   -4.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0520   -1.9189   -3.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4665   -4.2745   -3.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413   -6.6847   -3.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4291   -3.0876   -5.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747   -1.0672   -3.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1244   -0.7479   -4.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545    0.6626   -4.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018    1.8339   -6.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1833    3.0460   -5.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7490    3.0302   -7.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8738    1.7612   -6.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5459    0.2606   -7.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8349    3.1706   -3.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679    1.8194   -5.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013    3.4434   -5.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837    1.8462   -2.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997    4.4081   -4.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769    6.2578   -3.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358    6.2976   -4.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320    8.7305   -3.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4307    3.8564   -3.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616    4.6279   -0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5526    3.8286   -0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7210    3.9488    0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671    1.8079   -0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733    3.5131    0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636    2.3240    2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899    3.5269    1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498   -0.0364   -0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -0.4490    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5058   -0.7773    3.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250    0.9339    4.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017   -0.8236    4.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9728    1.1591    6.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1934    1.9717    3.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621   -0.6195    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1902   -0.0010    3.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5215    0.3954    4.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -1.2503    3.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786    1.8664    2.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2966   -0.7191   -0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1674   -0.6634    2.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9293   -0.7619    2.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2954   -3.2226    2.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5833   -3.0868    1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2804   -4.2703    3.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0215   -2.9521    4.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3849   -2.2509    4.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2370   -1.3842    5.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3113   -2.0300    4.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8720   -0.4458    4.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9214   -0.7605    5.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7060    0.0462    4.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5610    0.9037    5.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0465    0.8641    2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2176    1.1179    3.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9096    1.6343    3.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5825   -2.7916    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508   -2.1665    1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8343   -1.6822   -1.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6897   -4.2256   -1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8125   -4.0253   -3.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3181   -3.8172   -2.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077   -0.7661    3.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3397   -2.6818    1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686   -2.4702    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2564   -2.0116    3.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8292   -0.2780    4.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2453    2.6758    3.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9631    1.4353    4.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2691    1.6911    5.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3056    0.8830    1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7876   -0.2582    4.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6438    0.7119    1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2268    2.1048    3.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3280    2.5492    1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2862    3.0252    2.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7006    1.5148    1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3481    0.0090    4.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8446    0.6628    3.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9640    1.6474    4.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9338   -0.9763    2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4711    4.0480    2.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8505    3.4127    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8722    4.7144   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9110    2.6899    0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1926    2.1983    0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1835    3.0663   -1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4555    4.6442    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5030    6.1453    1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2937    5.9658   -0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8325    4.3259   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7982    5.7756   -1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4380    6.3306    2.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7590    5.7580   -0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5412    8.5652    0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    8.1098   -1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679    9.2444   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7586    7.5369   -1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8613    8.1222    1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6088    8.8560   -0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8508    7.1099   -0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2741    6.9977   -0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -1.8976   -1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 31 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 42 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  2  0
 56 58  1  0
 53 59  1  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 65 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 69 71  1  0
 71 72  1  0
 72 73  1  0
 71 74  1  0
 74 75  1  0
 75 76  2  0
 75 77  1  0
 77 78  1  0
 77 79  1  0
 79 80  1  0
 80 81  2  0
 80 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  2  0
 84 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  2  0
 89 91  1  0
 86 92  1  0
 92 93  1  1
 92 94  1  0
 92 95  1  0
 82 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 67100  1  0
100101  2  0
100102  1  0
102103  1  0
103104  1  0
104105  1  0
105106  1  0
106107  1  0
106108  1  0
108109  1  0
109110  1  0
110111  2  0
110112  1  0
112113  1  0
113114  1  0
113115  1  0
112116  1  0
116117  1  0
117118  2  0
108119  1  0
119120  2  0
119121  1  0
121122  1  0
122123  1  0
123124  1  0
123125  1  0
125126  1  0
122127  1  0
127128  2  0
127129  1  0
129130  1  0
130131  1  0
131132  1  0
131133  1  0
130134  1  0
134135  2  0
134136  1  0
103137  1  0
137138  2  0
137139  1  0
117  5  1  0
 20 15  1  0
139 24  1  0
 98 38  1  0
136 62  1  0
  1140  1  0
  1141  1  0
  1142  1  0
  2143  1  0
  2144  1  0
  3145  1  6
  4146  1  0
  4147  1  0
  4148  1  0
  5149  1  6
  6150  1  0
  9151  1  0
  9152  1  0
 10153  1  0
 13154  1  6
 14155  1  0
 14156  1  0
 16157  1  0
 17158  1  0
 18159  1  0
 19160  1  0
 20161  1  0
 21162  1  0
 24163  1  6
 25164  1  0
 25165  1  0
 26166  1  0
 27167  1  0
 27168  1  0
 28169  1  0
 28170  1  0
 29171  1  0
 29172  1  0
 30173  1  0
 30174  1  0
 31175  1  1
 34176  1  0
 35177  1  0
 38178  1  1
 39179  1  0
 42180  1  6
 43181  1  6
 44182  1  0
 44183  1  0
 44184  1  0
 45185  1  0
 46186  1  0
 49187  1  0
 49188  1  0
 50189  1  0
 53190  1  6
 54191  1  6
 55192  1  0
 58193  1  0
 59194  1  0
 62195  1  6
 63196  1  0
 63197  1  0
 65198  1  6
 66199  1  0
 66200  1  0
 66201  1  0
 67202  1  6
 68203  1  0
 71204  1  1
 72205  1  0
 72206  1  0
 73207  1  0
 74208  1  0
 77209  1  6
 78210  1  0
 78211  1  0
 78212  1  0
 79213  1  0
 82214  1  6
 83215  1  0
 86216  1  6
 87217  1  0
 87218  1  0
 88219  1  0
 88220  1  0
 91221  1  0
 93222  1  0
 93223  1  0
 93224  1  0
 94225  1  0
 94226  1  0
 94227  1  0
 95228  1  0
 95229  1  0
 95230  1  0
 96231  1  0
 96232  1  0
 98233  1  1
 99234  1  0
 99235  1  0
 99236  1  0
102237  1  0
103238  1  6
104239  1  0
104240  1  0
106241  1  1
107242  1  0
107243  1  0
107244  1  0
108245  1  6
109246  1  0
112247  1  6
113248  1  1
114249  1  0
114250  1  0
114251  1  0
115252  1  0
115253  1  0
115254  1  0
116255  1  0
121256  1  0
122257  1  6
123258  1  6
124259  1  0
124260  1  0
124261  1  0
125262  1  0
125263  1  0
126264  1  0
126265  1  0
126266  1  0
129267  1  0
130268  1  6
131269  1  1
132270  1  0
132271  1  0
132272  1  0
133273  1  0
133274  1  0
133275  1  0
136276  1  0
139277  1  0
M  CHG  1  92   1
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0     -11.995  -2.204  -2.379  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.882  -3.022  -1.141  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.491  -3.126  -0.589  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.529  -3.973   0.657  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.815  -1.786  -0.361  0.00  0.00           C+0
HETATM    6  N   UNK     0      -8.508  -2.077   0.158  0.00  0.00           N+0
HETATM    7  C   UNK     0      -7.289  -2.068  -0.562  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.303  -1.460  -0.004  0.00  0.00           O+0
HETATM    9  C   UNK     0      -7.083  -2.702  -1.889  0.00  0.00           C+0
HETATM   10  N   UNK     0      -7.165  -4.148  -1.848  0.00  0.00           N+0
HETATM   11  C   UNK     0      -6.208  -4.968  -1.200  0.00  0.00           C+0
HETATM   12  O   UNK     0      -6.629  -5.798  -0.318  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.750  -4.952  -1.455  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.322  -6.268  -2.123  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.611  -7.447  -1.316  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.751  -7.963  -0.357  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.087  -9.088   0.369  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.286  -9.739   0.168  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.151  -9.246  -0.776  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.794  -8.127  -1.483  0.00  0.00           C+0
HETATM   21  N   UNK     0      -4.045  -4.738  -0.235  0.00  0.00           N+0
HETATM   22  C   UNK     0      -2.624  -4.512  -0.165  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.956  -5.030   0.771  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.944  -3.694  -1.158  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.683  -4.415  -1.614  0.00  0.00           C+0
HETATM   26  N   UNK     0       0.222  -4.738  -0.559  0.00  0.00           N+0
HETATM   27  C   UNK     0       1.554  -4.884  -1.169  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.919  -3.725  -2.049  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.429  -3.551  -2.061  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.807  -2.993  -3.415  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.945  -3.825  -3.958  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.305  -4.984  -4.683  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.513  -5.218  -5.888  0.00  0.00           O+0
HETATM   34  O   UNK     0       3.441  -5.844  -3.997  0.00  0.00           O+0
HETATM   35  N   UNK     0       5.777  -3.119  -4.885  0.00  0.00           N+0
HETATM   36  C   UNK     0       7.001  -2.469  -4.598  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.003  -2.703  -5.359  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.223  -1.526  -3.473  0.00  0.00           C+0
HETATM   39  N   UNK     0       8.129  -0.456  -3.875  0.00  0.00           N+0
HETATM   40  C   UNK     0       7.757   0.898  -4.028  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.559   1.792  -3.612  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.491   1.366  -4.641  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.776   1.470  -6.147  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.954   2.364  -6.390  0.00  0.00           C+0
HETATM   45  O   UNK     0       7.061   0.175  -6.625  0.00  0.00           O+0
HETATM   46  N   UNK     0       6.197   2.696  -4.153  0.00  0.00           N+0
HETATM   47  C   UNK     0       5.072   3.453  -4.569  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.230   4.706  -4.781  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.723   2.822  -4.761  0.00  0.00           C+0
HETATM   50  N   UNK     0       3.100   2.773  -3.456  0.00  0.00           N+0
HETATM   51  C   UNK     0       2.410   3.893  -2.878  0.00  0.00           C+0
HETATM   52  O   UNK     0       2.683   4.110  -1.672  0.00  0.00           O+0
HETATM   53  C   UNK     0       1.454   4.749  -3.593  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.918   6.179  -3.675  0.00  0.00           C+0
HETATM   55  O   UNK     0       1.200   6.865  -4.694  0.00  0.00           O+0
HETATM   56  C   UNK     0       1.801   6.940  -2.412  0.00  0.00           C+0
HETATM   57  O   UNK     0       2.280   6.624  -1.319  0.00  0.00           O+0
HETATM   58  O   UNK     0       1.074   8.156  -2.433  0.00  0.00           O+0
HETATM   59  N   UNK     0       0.070   4.567  -3.263  0.00  0.00           N+0
HETATM   60  C   UNK     0      -0.741   5.119  -2.286  0.00  0.00           C+0
HETATM   61  O   UNK     0      -1.711   5.874  -2.680  0.00  0.00           O+0
HETATM   62  C   UNK     0      -0.677   4.977  -0.814  0.00  0.00           C+0
HETATM   63  C   UNK     0      -1.559   3.830  -0.340  0.00  0.00           C+0
HETATM   64  S   UNK     0      -0.733   2.315  -0.826  0.00  0.00           S+0
HETATM   65  C   UNK     0       0.656   1.856   0.236  0.00  0.00           C+0
HETATM   66  C   UNK     0       0.936   2.852   1.302  0.00  0.00           C+0
HETATM   67  C   UNK     0       0.385   0.456   0.737  0.00  0.00           C+0
HETATM   68  N   UNK     0       1.599  -0.283   0.967  0.00  0.00           N+0
HETATM   69  C   UNK     0       2.180  -0.793   2.114  0.00  0.00           C+0
HETATM   70  O   UNK     0       2.243  -2.086   2.194  0.00  0.00           O+0
HETATM   71  C   UNK     0       2.751  -0.101   3.280  0.00  0.00           C+0
HETATM   72  C   UNK     0       1.746   0.148   4.378  0.00  0.00           C+0
HETATM   73  O   UNK     0       2.497   0.547   5.511  0.00  0.00           O+0
HETATM   74  N   UNK     0       3.527   1.088   2.973  0.00  0.00           N+0
HETATM   75  C   UNK     0       4.646   1.153   2.140  0.00  0.00           C+0
HETATM   76  O   UNK     0       4.732   2.038   1.227  0.00  0.00           O+0
HETATM   77  C   UNK     0       5.843   0.237   2.200  0.00  0.00           C+0
HETATM   78  C   UNK     0       6.135  -0.169   3.630  0.00  0.00           C+0
HETATM   79  N   UNK     0       7.021   0.951   1.741  0.00  0.00           N+0
HETATM   80  C   UNK     0       7.907   0.559   0.718  0.00  0.00           C+0
HETATM   81  O   UNK     0       8.090   1.375  -0.263  0.00  0.00           O+0
HETATM   82  C   UNK     0       8.669  -0.694   0.625  0.00  0.00           C+0
HETATM   83  N   UNK     0       9.573  -0.796   1.785  0.00  0.00           N+0
HETATM   84  C   UNK     0      10.923  -1.066   1.583  0.00  0.00           C+0
HETATM   85  O   UNK     0      11.335  -1.219   0.392  0.00  0.00           O+0
HETATM   86  C   UNK     0      11.989  -1.214   2.630  0.00  0.00           C+0
HETATM   87  C   UNK     0      12.256  -2.675   2.809  0.00  0.00           C+0
HETATM   88  C   UNK     0      13.266  -3.111   3.788  0.00  0.00           C+0
HETATM   89  C   UNK     0      14.639  -2.623   3.544  0.00  0.00           C+0
HETATM   90  O   UNK     0      14.887  -1.920   2.539  0.00  0.00           O+0
HETATM   91  O   UNK     0      15.674  -2.926   4.407  0.00  0.00           O+0
HETATM   92  N   UNK     0      11.643  -0.476   3.788  0.00  0.00           N+1
HETATM   93  C   UNK     0      10.722  -1.105   4.697  0.00  0.00           C+0
HETATM   94  C   UNK     0      12.816  -0.114   4.617  0.00  0.00           C+0
HETATM   95  C   UNK     0      11.153   0.841   3.321  0.00  0.00           C+0
HETATM   96  C   UNK     0       7.832  -1.951   0.660  0.00  0.00           C+0
HETATM   97  S   UNK     0       6.786  -1.992  -0.795  0.00  0.00           S+0
HETATM   98  C   UNK     0       7.860  -2.188  -2.263  0.00  0.00           C+0
HETATM   99  C   UNK     0       8.223  -3.634  -2.507  0.00  0.00           C+0
HETATM  100  C   UNK     0      -0.620   0.430   1.806  0.00  0.00           C+0
HETATM  101  O   UNK     0      -0.996   1.578   2.260  0.00  0.00           O+0
HETATM  102  N   UNK     0      -1.221  -0.680   2.391  0.00  0.00           N+0
HETATM  103  C   UNK     0      -1.900  -1.792   1.735  0.00  0.00           C+0
HETATM  104  C   UNK     0      -3.312  -1.789   2.346  0.00  0.00           C+0
HETATM  105  S   UNK     0      -3.938  -0.101   2.098  0.00  0.00           S+0
HETATM  106  C   UNK     0      -4.786   0.560   3.527  0.00  0.00           C+0
HETATM  107  C   UNK     0      -4.052   1.674   4.214  0.00  0.00           C+0
HETATM  108  C   UNK     0      -6.201   0.964   3.093  0.00  0.00           C+0
HETATM  109  N   UNK     0      -7.115   0.068   3.778  0.00  0.00           N+0
HETATM  110  C   UNK     0      -8.349  -0.398   3.333  0.00  0.00           C+0
HETATM  111  O   UNK     0      -8.776  -1.495   3.796  0.00  0.00           O+0
HETATM  112  C   UNK     0      -9.247   0.274   2.342  0.00  0.00           C+0
HETATM  113  C   UNK     0      -9.922   1.452   3.075  0.00  0.00           C+0
HETATM  114  C   UNK     0     -10.845   2.181   2.129  0.00  0.00           C+0
HETATM  115  C   UNK     0     -10.831   0.885   4.179  0.00  0.00           C+0
HETATM  116  N   UNK     0     -10.314  -0.597   1.885  0.00  0.00           N+0
HETATM  117  C   UNK     0     -10.631  -0.979   0.582  0.00  0.00           C+0
HETATM  118  O   UNK     0     -11.766  -0.598   0.114  0.00  0.00           O+0
HETATM  119  C   UNK     0      -6.384   2.365   3.495  0.00  0.00           C+0
HETATM  120  O   UNK     0      -6.370   2.531   4.783  0.00  0.00           O+0
HETATM  121  N   UNK     0      -6.565   3.501   2.714  0.00  0.00           N+0
HETATM  122  C   UNK     0      -5.697   4.088   1.719  0.00  0.00           C+0
HETATM  123  C   UNK     0      -6.480   4.272   0.444  0.00  0.00           C+0
HETATM  124  C   UNK     0      -6.986   2.937  -0.068  0.00  0.00           C+0
HETATM  125  C   UNK     0      -7.696   5.157   0.606  0.00  0.00           C+0
HETATM  126  C   UNK     0      -8.426   5.299  -0.735  0.00  0.00           C+0
HETATM  127  C   UNK     0      -5.224   5.437   2.178  0.00  0.00           C+0
HETATM  128  O   UNK     0      -6.088   6.057   2.901  0.00  0.00           O+0
HETATM  129  N   UNK     0      -4.015   6.060   1.921  0.00  0.00           N+0
HETATM  130  C   UNK     0      -3.439   6.404   0.621  0.00  0.00           C+0
HETATM  131  C   UNK     0      -3.911   7.814   0.223  0.00  0.00           C+0
HETATM  132  C   UNK     0      -3.331   8.201  -1.120  0.00  0.00           C+0
HETATM  133  C   UNK     0      -5.400   7.926   0.148  0.00  0.00           C+0
HETATM  134  C   UNK     0      -1.969   6.518   0.779  0.00  0.00           C+0
HETATM  135  O   UNK     0      -1.595   6.957   1.926  0.00  0.00           O+0
HETATM  136  N   UNK     0      -0.965   6.219  -0.135  0.00  0.00           N+0
HETATM  137  C   UNK     0      -2.110  -1.571   0.276  0.00  0.00           C+0
HETATM  138  O   UNK     0      -2.836  -0.517   0.080  0.00  0.00           O+0
HETATM  139  N   UNK     0      -1.625  -2.344  -0.776  0.00  0.00           N+0
HETATM  140  H   UNK     0     -11.026  -1.769  -2.727  0.00  0.00           H+0
HETATM  141  H   UNK     0     -12.783  -1.406  -2.306  0.00  0.00           H+0
HETATM  142  H   UNK     0     -12.329  -2.849  -3.215  0.00  0.00           H+0
HETATM  143  H   UNK     0     -12.276  -4.061  -1.383  0.00  0.00           H+0
HETATM  144  H   UNK     0     -12.629  -2.653  -0.393  0.00  0.00           H+0
HETATM  145  H   UNK     0      -9.907  -3.712  -1.338  0.00  0.00           H+0
HETATM  146  H   UNK     0     -11.528  -4.487   0.750  0.00  0.00           H+0
HETATM  147  H   UNK     0      -9.778  -4.796   0.631  0.00  0.00           H+0
HETATM  148  H   UNK     0     -10.297  -3.392   1.574  0.00  0.00           H+0
HETATM  149  H   UNK     0      -9.723  -1.204  -1.276  0.00  0.00           H+0
HETATM  150  H   UNK     0      -8.487  -2.325   1.195  0.00  0.00           H+0
HETATM  151  H   UNK     0      -7.816  -2.316  -2.629  0.00  0.00           H+0
HETATM  152  H   UNK     0      -6.080  -2.399  -2.263  0.00  0.00           H+0
HETATM  153  H   UNK     0      -7.989  -4.631  -2.331  0.00  0.00           H+0
HETATM  154  H   UNK     0      -4.498  -4.176  -2.239  0.00  0.00           H+0
HETATM  155  H   UNK     0      -4.767  -6.322  -3.138  0.00  0.00           H+0
HETATM  156  H   UNK     0      -3.227  -6.196  -2.262  0.00  0.00           H+0
HETATM  157  H   UNK     0      -2.810  -7.492  -0.166  0.00  0.00           H+0
HETATM  158  H   UNK     0      -3.437  -9.507   1.119  0.00  0.00           H+0
HETATM  159  H   UNK     0      -5.545 -10.634   0.752  0.00  0.00           H+0
HETATM  160  H   UNK     0      -7.108  -9.735  -0.962  0.00  0.00           H+0
HETATM  161  H   UNK     0      -6.511  -7.773  -2.220  0.00  0.00           H+0
HETATM  162  H   UNK     0      -4.555  -4.744   0.670  0.00  0.00           H+0
HETATM  163  H   UNK     0      -2.547  -3.628  -2.127  0.00  0.00           H+0
HETATM  164  H   UNK     0      -0.240  -3.740  -2.384  0.00  0.00           H+0
HETATM  165  H   UNK     0      -1.019  -5.307  -2.189  0.00  0.00           H+0
HETATM  166  H   UNK     0      -0.009  -5.736  -0.260  0.00  0.00           H+0
HETATM  167  H   UNK     0       1.541  -5.823  -1.775  0.00  0.00           H+0
HETATM  168  H   UNK     0       2.254  -5.045  -0.348  0.00  0.00           H+0
HETATM  169  H   UNK     0       1.483  -2.769  -1.728  0.00  0.00           H+0
HETATM  170  H   UNK     0       1.636  -3.981  -3.111  0.00  0.00           H+0
HETATM  171  H   UNK     0       3.680  -2.870  -1.235  0.00  0.00           H+0
HETATM  172  H   UNK     0       3.848  -4.577  -1.917  0.00  0.00           H+0
HETATM  173  H   UNK     0       2.967  -3.064  -4.149  0.00  0.00           H+0
HETATM  174  H   UNK     0       4.052  -1.919  -3.326  0.00  0.00           H+0
HETATM  175  H   UNK     0       5.466  -4.274  -3.101  0.00  0.00           H+0
HETATM  176  H   UNK     0       3.741  -6.685  -3.556  0.00  0.00           H+0
HETATM  177  H   UNK     0       5.429  -3.088  -5.893  0.00  0.00           H+0
HETATM  178  H   UNK     0       6.275  -1.067  -3.125  0.00  0.00           H+0
HETATM  179  H   UNK     0       9.124  -0.748  -4.058  0.00  0.00           H+0
HETATM  180  H   UNK     0       5.654   0.663  -4.463  0.00  0.00           H+0
HETATM  181  H   UNK     0       5.902   1.834  -6.693  0.00  0.00           H+0
HETATM  182  H   UNK     0       8.183   3.046  -5.548  0.00  0.00           H+0
HETATM  183  H   UNK     0       7.749   3.030  -7.273  0.00  0.00           H+0
HETATM  184  H   UNK     0       8.874   1.761  -6.614  0.00  0.00           H+0
HETATM  185  H   UNK     0       7.546   0.261  -7.465  0.00  0.00           H+0
HETATM  186  H   UNK     0       6.835   3.171  -3.442  0.00  0.00           H+0
HETATM  187  H   UNK     0       3.868   1.819  -5.178  0.00  0.00           H+0
HETATM  188  H   UNK     0       3.201   3.443  -5.489  0.00  0.00           H+0
HETATM  189  H   UNK     0       3.184   1.846  -2.936  0.00  0.00           H+0
HETATM  190  H   UNK     0       1.600   4.408  -4.709  0.00  0.00           H+0
HETATM  191  H   UNK     0       2.977   6.258  -3.994  0.00  0.00           H+0
HETATM  192  H   UNK     0       0.436   6.298  -4.972  0.00  0.00           H+0
HETATM  193  H   UNK     0       1.232   8.730  -3.250  0.00  0.00           H+0
HETATM  194  H   UNK     0      -0.431   3.856  -3.927  0.00  0.00           H+0
HETATM  195  H   UNK     0       0.362   4.628  -0.559  0.00  0.00           H+0
HETATM  196  H   UNK     0      -2.553   3.829  -0.836  0.00  0.00           H+0
HETATM  197  H   UNK     0      -1.721   3.949   0.731  0.00  0.00           H+0
HETATM  198  H   UNK     0       1.567   1.808  -0.433  0.00  0.00           H+0
HETATM  199  H   UNK     0       1.773   3.513   0.994  0.00  0.00           H+0
HETATM  200  H   UNK     0       1.164   2.324   2.249  0.00  0.00           H+0
HETATM  201  H   UNK     0       0.090   3.527   1.544  0.00  0.00           H+0
HETATM  202  H   UNK     0      -0.150  -0.036  -0.151  0.00  0.00           H+0
HETATM  203  H   UNK     0       2.114  -0.449   0.027  0.00  0.00           H+0
HETATM  204  H   UNK     0       3.506  -0.777   3.793  0.00  0.00           H+0
HETATM  205  H   UNK     0       1.025   0.934   4.186  0.00  0.00           H+0
HETATM  206  H   UNK     0       1.302  -0.824   4.673  0.00  0.00           H+0
HETATM  207  H   UNK     0       1.973   1.159   6.078  0.00  0.00           H+0
HETATM  208  H   UNK     0       3.193   1.972   3.435  0.00  0.00           H+0
HETATM  209  H   UNK     0       5.562  -0.620   1.567  0.00  0.00           H+0
HETATM  210  H   UNK     0       7.190  -0.001   3.923  0.00  0.00           H+0
HETATM  211  H   UNK     0       5.521   0.395   4.357  0.00  0.00           H+0
HETATM  212  H   UNK     0       5.936  -1.250   3.735  0.00  0.00           H+0
HETATM  213  H   UNK     0       7.179   1.866   2.272  0.00  0.00           H+0
HETATM  214  H   UNK     0       9.297  -0.719  -0.278  0.00  0.00           H+0
HETATM  215  H   UNK     0       9.167  -0.663   2.748  0.00  0.00           H+0
HETATM  216  H   UNK     0      12.929  -0.762   2.223  0.00  0.00           H+0
HETATM  217  H   UNK     0      11.295  -3.223   2.988  0.00  0.00           H+0
HETATM  218  H   UNK     0      12.583  -3.087   1.798  0.00  0.00           H+0
HETATM  219  H   UNK     0      13.280  -4.270   3.732  0.00  0.00           H+0
HETATM  220  H   UNK     0      13.021  -2.952   4.854  0.00  0.00           H+0
HETATM  221  H   UNK     0      16.385  -2.251   4.576  0.00  0.00           H+0
HETATM  222  H   UNK     0      11.237  -1.384   5.661  0.00  0.00           H+0
HETATM  223  H   UNK     0      10.311  -2.030   4.252  0.00  0.00           H+0
HETATM  224  H   UNK     0       9.872  -0.446   4.987  0.00  0.00           H+0
HETATM  225  H   UNK     0      12.921  -0.761   5.486  0.00  0.00           H+0
HETATM  226  H   UNK     0      13.706   0.046   4.013  0.00  0.00           H+0
HETATM  227  H   UNK     0      12.561   0.904   5.051  0.00  0.00           H+0
HETATM  228  H   UNK     0      11.046   0.864   2.238  0.00  0.00           H+0
HETATM  229  H   UNK     0      10.218   1.118   3.819  0.00  0.00           H+0
HETATM  230  H   UNK     0      11.910   1.634   3.578  0.00  0.00           H+0
HETATM  231  H   UNK     0       8.582  -2.792   0.523  0.00  0.00           H+0
HETATM  232  H   UNK     0       7.351  -2.167   1.608  0.00  0.00           H+0
HETATM  233  H   UNK     0       8.834  -1.682  -1.993  0.00  0.00           H+0
HETATM  234  H   UNK     0       7.690  -4.226  -1.708  0.00  0.00           H+0
HETATM  235  H   UNK     0       7.813  -4.025  -3.459  0.00  0.00           H+0
HETATM  236  H   UNK     0       9.318  -3.817  -2.446  0.00  0.00           H+0
HETATM  237  H   UNK     0      -1.208  -0.766   3.450  0.00  0.00           H+0
HETATM  238  H   UNK     0      -1.340  -2.682   1.984  0.00  0.00           H+0
HETATM  239  H   UNK     0      -3.969  -2.470   1.800  0.00  0.00           H+0
HETATM  240  H   UNK     0      -3.256  -2.012   3.430  0.00  0.00           H+0
HETATM  241  H   UNK     0      -4.829  -0.278   4.287  0.00  0.00           H+0
HETATM  242  H   UNK     0      -4.245   2.676   3.838  0.00  0.00           H+0
HETATM  243  H   UNK     0      -2.963   1.435   4.161  0.00  0.00           H+0
HETATM  244  H   UNK     0      -4.269   1.691   5.324  0.00  0.00           H+0
HETATM  245  H   UNK     0      -6.306   0.883   1.998  0.00  0.00           H+0
HETATM  246  H   UNK     0      -6.788  -0.258   4.735  0.00  0.00           H+0
HETATM  247  H   UNK     0      -8.644   0.712   1.551  0.00  0.00           H+0
HETATM  248  H   UNK     0      -9.227   2.105   3.581  0.00  0.00           H+0
HETATM  249  H   UNK     0     -10.328   2.549   1.236  0.00  0.00           H+0
HETATM  250  H   UNK     0     -11.286   3.025   2.734  0.00  0.00           H+0
HETATM  251  H   UNK     0     -11.701   1.515   1.895  0.00  0.00           H+0
HETATM  252  H   UNK     0     -10.348   0.009   4.665  0.00  0.00           H+0
HETATM  253  H   UNK     0     -11.845   0.663   3.785  0.00  0.00           H+0
HETATM  254  H   UNK     0     -10.964   1.647   4.975  0.00  0.00           H+0
HETATM  255  H   UNK     0     -10.934  -0.976   2.672  0.00  0.00           H+0
HETATM  256  H   UNK     0      -7.471   4.048   2.876  0.00  0.00           H+0
HETATM  257  H   UNK     0      -4.851   3.413   1.468  0.00  0.00           H+0
HETATM  258  H   UNK     0      -5.872   4.714  -0.373  0.00  0.00           H+0
HETATM  259  H   UNK     0      -7.911   2.690   0.483  0.00  0.00           H+0
HETATM  260  H   UNK     0      -6.193   2.198   0.021  0.00  0.00           H+0
HETATM  261  H   UNK     0      -7.184   3.066  -1.162  0.00  0.00           H+0
HETATM  262  H   UNK     0      -8.456   4.644   1.261  0.00  0.00           H+0
HETATM  263  H   UNK     0      -7.503   6.145   1.007  0.00  0.00           H+0
HETATM  264  H   UNK     0      -9.294   5.966  -0.549  0.00  0.00           H+0
HETATM  265  H   UNK     0      -8.832   4.326  -1.068  0.00  0.00           H+0
HETATM  266  H   UNK     0      -7.798   5.776  -1.500  0.00  0.00           H+0
HETATM  267  H   UNK     0      -3.438   6.331   2.789  0.00  0.00           H+0
HETATM  268  H   UNK     0      -3.759   5.758  -0.188  0.00  0.00           H+0
HETATM  269  H   UNK     0      -3.541   8.565   0.949  0.00  0.00           H+0
HETATM  270  H   UNK     0      -2.232   8.110  -1.166  0.00  0.00           H+0
HETATM  271  H   UNK     0      -3.668   9.244  -1.370  0.00  0.00           H+0
HETATM  272  H   UNK     0      -3.759   7.537  -1.903  0.00  0.00           H+0
HETATM  273  H   UNK     0      -5.861   8.122   1.117  0.00  0.00           H+0
HETATM  274  H   UNK     0      -5.609   8.856  -0.464  0.00  0.00           H+0
HETATM  275  H   UNK     0      -5.851   7.110  -0.445  0.00  0.00           H+0
HETATM  276  H   UNK     0      -0.274   6.998  -0.392  0.00  0.00           H+0
HETATM  277  H   UNK     0      -0.905  -1.898  -1.433  0.00  0.00           H+0
CONECT    1    2  140  141  142                                             
CONECT    2    1    3  143  144                                             
CONECT    3    2    4    5  145                                             
CONECT    4    3  146  147  148                                             
CONECT    5    3    6  117  149                                             
CONECT    6    5    7  150                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10  151  152                                             
CONECT   10    9   11  153                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   21  154                                             
CONECT   14   13   15  155  156                                             
CONECT   15   14   16   20                                                  
CONECT   16   15   17  157                                                  
CONECT   17   16   18  158                                                  
CONECT   18   17   19  159                                                  
CONECT   19   18   20  160                                                  
CONECT   20   19   15  161                                                  
CONECT   21   13   22  162                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25  139  163                                             
CONECT   25   24   26  164  165                                             
CONECT   26   25   27  166                                                  
CONECT   27   26   28  167  168                                             
CONECT   28   27   29  169  170                                             
CONECT   29   28   30  171  172                                             
CONECT   30   29   31  173  174                                             
CONECT   31   30   32   35  175                                             
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32  176                                                       
CONECT   35   31   36  177                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   98  178                                             
CONECT   39   38   40  179                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   46  180                                             
CONECT   43   42   44   45  181                                             
CONECT   44   43  182  183  184                                             
CONECT   45   43  185                                                       
CONECT   46   42   47  186                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50  187  188                                             
CONECT   50   49   51  189                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   59  190                                             
CONECT   54   53   55   56  191                                             
CONECT   55   54  192                                                       
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56  193                                                       
CONECT   59   53   60  194                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63  136  195                                             
CONECT   63   62   64  196  197                                             
CONECT   64   63   65                                                       
CONECT   65   64   66   67  198                                             
CONECT   66   65  199  200  201                                             
CONECT   67   65   68  100  202                                             
CONECT   68   67   69  203                                                  
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72   74  204                                             
CONECT   72   71   73  205  206                                             
CONECT   73   72  207                                                       
CONECT   74   71   75  208                                                  
CONECT   75   74   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75   78   79  209                                             
CONECT   78   77  210  211  212                                             
CONECT   79   77   80  213                                                  
CONECT   80   79   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80   83   96  214                                             
CONECT   83   82   84  215                                                  
CONECT   84   83   85   86                                                  
CONECT   85   84                                                            
CONECT   86   84   87   92  216                                             
CONECT   87   86   88  217  218                                             
CONECT   88   87   89  219  220                                             
CONECT   89   88   90   91                                                  
CONECT   90   89                                                            
CONECT   91   89  221                                                       
CONECT   92   86   93   94   95                                             
CONECT   93   92  222  223  224                                             
CONECT   94   92  225  226  227                                             
CONECT   95   92  228  229  230                                             
CONECT   96   82   97  231  232                                             
CONECT   97   96   98                                                       
CONECT   98   97   99   38  233                                             
CONECT   99   98  234  235  236                                             
CONECT  100   67  101  102                                                  
CONECT  101  100                                                            
CONECT  102  100  103  237                                                  
CONECT  103  102  104  137  238                                             
CONECT  104  103  105  239  240                                             
CONECT  105  104  106                                                       
CONECT  106  105  107  108  241                                             
CONECT  107  106  242  243  244                                             
CONECT  108  106  109  119  245                                             
CONECT  109  108  110  246                                                  
CONECT  110  109  111  112                                                  
CONECT  111  110                                                            
CONECT  112  110  113  116  247                                             
CONECT  113  112  114  115  248                                             
CONECT  114  113  249  250  251                                             
CONECT  115  113  252  253  254                                             
CONECT  116  112  117  255                                                  
CONECT  117  116  118    5                                                  
CONECT  118  117                                                            
CONECT  119  108  120  121                                                  
CONECT  120  119                                                            
CONECT  121  119  122  256                                                  
CONECT  122  121  123  127  257                                             
CONECT  123  122  124  125  258                                             
CONECT  124  123  259  260  261                                             
CONECT  125  123  126  262  263                                             
CONECT  126  125  264  265  266                                             
CONECT  127  122  128  129                                                  
CONECT  128  127                                                            
CONECT  129  127  130  267                                                  
CONECT  130  129  131  134  268                                             
CONECT  131  130  132  133  269                                             
CONECT  132  131  270  271  272                                             
CONECT  133  131  273  274  275                                             
CONECT  134  130  135  136                                                  
CONECT  135  134                                                            
CONECT  136  134   62  276                                                  
CONECT  137  103  138  139                                                  
CONECT  138  137                                                            
CONECT  139  137   24  277                                                  
CONECT  140    1                                                            
CONECT  141    1                                                            
CONECT  142    1                                                            
CONECT  143    2                                                            
CONECT  144    2                                                            
CONECT  145    3                                                            
CONECT  146    4                                                            
CONECT  147    4                                                            
CONECT  148    4                                                            
CONECT  149    5                                                            
CONECT  150    6                                                            
CONECT  151    9                                                            
CONECT  152    9                                                            
CONECT  153   10                                                            
CONECT  154   13                                                            
CONECT  155   14                                                            
CONECT  156   14                                                            
CONECT  157   16                                                            
CONECT  158   17                                                            
CONECT  159   18                                                            
CONECT  160   19                                                            
CONECT  161   20                                                            
CONECT  162   21                                                            
CONECT  163   24                                                            
CONECT  164   25                                                            
CONECT  165   25                                                            
CONECT  166   26                                                            
CONECT  167   27                                                            
CONECT  168   27                                                            
CONECT  169   28                                                            
CONECT  170   28                                                            
CONECT  171   29                                                            
CONECT  172   29                                                            
CONECT  173   30                                                            
CONECT  174   30                                                            
CONECT  175   31                                                            
CONECT  176   34                                                            
CONECT  177   35                                                            
CONECT  178   38                                                            
CONECT  179   39                                                            
CONECT  180   42                                                            
CONECT  181   43                                                            
CONECT  182   44                                                            
CONECT  183   44                                                            
CONECT  184   44                                                            
CONECT  185   45                                                            
CONECT  186   46                                                            
CONECT  187   49                                                            
CONECT  188   49                                                            
CONECT  189   50                                                            
CONECT  190   53                                                            
CONECT  191   54                                                            
CONECT  192   55                                                            
CONECT  193   58                                                            
CONECT  194   59                                                            
CONECT  195   62                                                            
CONECT  196   63                                                            
CONECT  197   63                                                            
CONECT  198   65                                                            
CONECT  199   66                                                            
CONECT  200   66                                                            
CONECT  201   66                                                            
CONECT  202   67                                                            
CONECT  203   68                                                            
CONECT  204   71                                                            
CONECT  205   72                                                            
CONECT  206   72                                                            
CONECT  207   73                                                            
CONECT  208   74                                                            
CONECT  209   77                                                            
CONECT  210   78                                                            
CONECT  211   78                                                            
CONECT  212   78                                                            
CONECT  213   79                                                            
CONECT  214   82                                                            
CONECT  215   83                                                            
CONECT  216   86                                                            
CONECT  217   87                                                            
CONECT  218   87                                                            
CONECT  219   88                                                            
CONECT  220   88                                                            
CONECT  221   91                                                            
CONECT  222   93                                                            
CONECT  223   93                                                            
CONECT  224   93                                                            
CONECT  225   94                                                            
CONECT  226   94                                                            
CONECT  227   94                                                            
CONECT  228   95                                                            
CONECT  229   95                                                            
CONECT  230   95                                                            
CONECT  231   96                                                            
CONECT  232   96                                                            
CONECT  233   98                                                            
CONECT  234   99                                                            
CONECT  235   99                                                            
CONECT  236   99                                                            
CONECT  237  102                                                            
CONECT  238  103                                                            
CONECT  239  104                                                            
CONECT  240  104                                                            
CONECT  241  106                                                            
CONECT  242  107                                                            
CONECT  243  107                                                            
CONECT  244  107                                                            
CONECT  245  108                                                            
CONECT  246  109                                                            
CONECT  247  112                                                            
CONECT  248  113                                                            
CONECT  249  114                                                            
CONECT  250  114                                                            
CONECT  251  114                                                            
CONECT  252  115                                                            
CONECT  253  115                                                            
CONECT  254  115                                                            
CONECT  255  116                                                            
CONECT  256  121                                                            
CONECT  257  122                                                            
CONECT  258  123                                                            
CONECT  259  124                                                            
CONECT  260  124                                                            
CONECT  261  124                                                            
CONECT  262  125                                                            
CONECT  263  125                                                            
CONECT  264  126                                                            
CONECT  265  126                                                            
CONECT  266  126                                                            
CONECT  267  129                                                            
CONECT  268  130                                                            
CONECT  269  131                                                            
CONECT  270  132                                                            
CONECT  271  132                                                            
CONECT  272  132                                                            
CONECT  273  133                                                            
CONECT  274  133                                                            
CONECT  275  133                                                            
CONECT  276  136                                                            
CONECT  277  139                                                            
MASTER        0    0    0    0    0    0    0    0  277    0  562    0
END

RDKit          3D

277281  0  0  0  0  0  0  0  0999 V2000
  -11.9951   -2.2037   -2.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8823   -3.0218   -1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4907   -3.1258   -0.5892 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5287   -3.9725    0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8154   -1.7860   -0.3613 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5081   -2.0773    0.1576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2887   -2.0680   -0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3025   -1.4605   -0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0832   -2.7019   -1.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1655   -4.1479   -1.8478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2077   -4.9683   -1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6291   -5.7977   -0.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7501   -4.9518   -1.4554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3224   -6.2679   -2.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6108   -7.4473   -1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514   -7.9634   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0865   -9.0876    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2864   -9.7389    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1510   -9.2460   -0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7939   -8.1273   -1.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0450   -4.7384   -0.2350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238   -4.5121   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9560   -5.0299    0.7705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441   -3.6941   -1.1584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6825   -4.4149   -1.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217   -4.7379   -0.5593 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5540   -4.8841   -1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9186   -3.7255   -2.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293   -3.5512   -2.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068   -2.9933   -3.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9447   -3.8252   -3.9583 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3051   -4.9845   -4.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135   -5.2178   -5.8876 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409   -5.8439   -3.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7768   -3.1195   -4.8849 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0008   -2.4691   -4.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0028   -2.7030   -5.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2233   -1.5263   -3.4732 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1290   -0.4558   -3.8754 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574    0.8976   -4.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5590    1.7924   -3.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4914    1.3657   -4.6413 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7762    1.4698   -6.1468 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9541    2.3635   -6.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0614    0.1745   -6.6247 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975    2.6965   -4.1534 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721    3.4534   -4.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296    4.7058   -4.7814 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227    2.8222   -4.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0996    2.7732   -3.4556 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    3.8932   -2.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833    4.1096   -1.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542    4.7493   -3.5930 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9183    6.1793   -3.6747 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1999    6.8651   -4.6939 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8014    6.9397   -2.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800    6.6243   -1.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743    8.1560   -2.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698    4.5674   -3.2634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7411    5.1191   -2.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112    5.8742   -2.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6771    4.9770   -0.8135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5588    3.8297   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327    2.3149   -0.8262 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559    1.8560    0.2356 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9358    2.8522    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846    0.4559    0.7373 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5986   -0.2827    0.9670 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799   -0.7925    2.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425   -2.0864    2.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7509   -0.1014    3.2802 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7462    0.1480    4.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972    0.5465    5.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271    1.0876    2.9727 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462    1.1529    2.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7317    2.0380    1.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8433    0.2369    2.2003 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1347   -0.1687    3.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0212    0.9508    1.7414 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9065    0.5593    0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0897    1.3749   -0.2631 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6692   -0.6944    0.6245 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5734   -0.7956    1.7846 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9229   -1.0663    1.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3347   -1.2192    0.3919 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9885   -1.2137    2.6302 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2559   -2.6747    2.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2664   -3.1114    3.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6388   -2.6231    3.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8870   -1.9202    2.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6735   -2.9255    4.4065 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6427   -0.4760    3.7882 N   0  0  1  0  0  4  0  0  0  0  0  0
   10.7215   -1.1048    4.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8159   -0.1136    4.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1532    0.8407    3.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8319   -1.9507    0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7860   -1.9923   -0.7951 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8598   -2.1883   -2.2631 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2228   -3.6344   -2.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6201    0.4303    1.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958    1.5782    2.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212   -0.6798    2.3909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9003   -1.7923    1.7354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3119   -1.7893    2.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376   -0.1014    2.0982 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7864    0.5601    3.5269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0517    1.6738    4.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2009    0.9635    3.0927 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1147    0.0682    3.7776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3489   -0.3981    3.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7759   -1.4949    3.7955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2470    0.2737    2.3420 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9224    1.4517    3.0755 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8449    2.1813    2.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8305    0.8849    4.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3143   -0.5965    1.8852 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6309   -0.9787    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7656   -0.5984    0.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3837    2.3649    3.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3702    2.5313    4.7832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5648    3.5013    2.7138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6966    4.0880    1.7186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4803    4.2716    0.4441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9861    2.9368   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6963    5.1570    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4260    5.2989   -0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2245    5.4373    2.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0885    6.0566    2.9010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0147    6.0604    1.9213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4390    6.4038    0.6211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9109    7.8145    0.2231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3308    8.2006   -1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4001    7.9258    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688    6.5179    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947    6.9567    1.9263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647    6.2192   -0.1352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1100   -1.5709    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8355   -0.5172    0.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252   -2.3441   -0.7762 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0262   -1.7691   -2.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7827   -1.4062   -2.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3294   -2.8491   -3.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2756   -4.0610   -1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6286   -2.6532   -0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9069   -3.7125   -1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5282   -4.4870    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7777   -4.7964    0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2974   -3.3923    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7233   -1.2037   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4871   -2.3253    1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8162   -2.3164   -2.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0802   -2.3991   -2.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9893   -4.6306   -2.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4985   -4.1764   -2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7666   -6.3216   -3.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270   -6.1958   -2.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101   -7.4918   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4370   -9.5073    1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5449  -10.6344    0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1078   -9.7352   -0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5110   -7.7730   -2.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5548   -4.7442    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467   -3.6278   -2.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2398   -3.7404   -2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192   -5.3071   -2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089   -5.7363   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408   -5.8234   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2536   -5.0455   -0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827   -2.7688   -1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6357   -3.9812   -3.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6804   -2.8703   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8481   -4.5765   -1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674   -3.0645   -4.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0520   -1.9189   -3.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4665   -4.2745   -3.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413   -6.6847   -3.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4291   -3.0876   -5.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747   -1.0672   -3.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1244   -0.7479   -4.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545    0.6626   -4.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018    1.8339   -6.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1833    3.0460   -5.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7490    3.0302   -7.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8738    1.7612   -6.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5459    0.2606   -7.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8349    3.1706   -3.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679    1.8194   -5.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013    3.4434   -5.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837    1.8462   -2.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997    4.4081   -4.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769    6.2578   -3.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358    6.2976   -4.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320    8.7305   -3.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4307    3.8564   -3.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616    4.6279   -0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5526    3.8286   -0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7210    3.9488    0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671    1.8079   -0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733    3.5131    0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636    2.3240    2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899    3.5269    1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498   -0.0364   -0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -0.4490    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5058   -0.7773    3.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250    0.9339    4.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017   -0.8236    4.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9728    1.1591    6.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1934    1.9717    3.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621   -0.6195    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1902   -0.0010    3.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5215    0.3954    4.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -1.2503    3.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786    1.8664    2.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2966   -0.7191   -0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1674   -0.6634    2.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9293   -0.7619    2.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2954   -3.2226    2.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5833   -3.0868    1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2804   -4.2703    3.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0215   -2.9521    4.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3849   -2.2509    4.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2370   -1.3842    5.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3113   -2.0300    4.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8720   -0.4458    4.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9214   -0.7605    5.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7060    0.0462    4.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5610    0.9037    5.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0465    0.8641    2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2176    1.1179    3.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9096    1.6343    3.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5825   -2.7916    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508   -2.1665    1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8343   -1.6822   -1.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6897   -4.2256   -1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8125   -4.0253   -3.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3181   -3.8172   -2.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077   -0.7661    3.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3397   -2.6818    1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686   -2.4702    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2564   -2.0116    3.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8292   -0.2780    4.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2453    2.6758    3.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9631    1.4353    4.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2691    1.6911    5.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3056    0.8830    1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7876   -0.2582    4.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6438    0.7119    1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2268    2.1048    3.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3280    2.5492    1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2862    3.0252    2.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7006    1.5148    1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3481    0.0090    4.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8446    0.6628    3.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9640    1.6474    4.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9338   -0.9763    2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4711    4.0480    2.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8505    3.4127    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8722    4.7144   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9110    2.6899    0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1926    2.1983    0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1835    3.0663   -1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4555    4.6442    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5030    6.1453    1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2937    5.9658   -0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8325    4.3259   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7982    5.7756   -1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4380    6.3306    2.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7590    5.7580   -0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5412    8.5652    0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    8.1098   -1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679    9.2444   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7586    7.5369   -1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8613    8.1222    1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6088    8.8560   -0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8508    7.1099   -0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2741    6.9977   -0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -1.8976   -1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 31 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 42 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  2  0
 56 58  1  0
 53 59  1  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 65 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 69 71  1  0
 71 72  1  0
 72 73  1  0
 71 74  1  0
 74 75  1  0
 75 76  2  0
 75 77  1  0
 77 78  1  0
 77 79  1  0
 79 80  1  0
 80 81  2  0
 80 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  2  0
 84 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  2  0
 89 91  1  0
 86 92  1  0
 92 93  1  1
 92 94  1  0
 92 95  1  0
 82 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 67100  1  0
100101  2  0
100102  1  0
102103  1  0
103104  1  0
104105  1  0
105106  1  0
106107  1  0
106108  1  0
108109  1  0
109110  1  0
110111  2  0
110112  1  0
112113  1  0
113114  1  0
113115  1  0
112116  1  0
116117  1  0
117118  2  0
108119  1  0
119120  2  0
119121  1  0
121122  1  0
122123  1  0
123124  1  0
123125  1  0
125126  1  0
122127  1  0
127128  2  0
127129  1  0
129130  1  0
130131  1  0
131132  1  0
131133  1  0
130134  1  0
134135  2  0
134136  1  0
103137  1  0
137138  2  0
137139  1  0
117  5  1  0
 20 15  1  0
139 24  1  0
 98 38  1  0
136 62  1  0
  1140  1  0
  1141  1  0
  1142  1  0
  2143  1  0
  2144  1  0
  3145  1  6
  4146  1  0
  4147  1  0
  4148  1  0
  5149  1  6
  6150  1  0
  9151  1  0
  9152  1  0
 10153  1  0
 13154  1  6
 14155  1  0
 14156  1  0
 16157  1  0
 17158  1  0
 18159  1  0
 19160  1  0
 20161  1  0
 21162  1  0
 24163  1  6
 25164  1  0
 25165  1  0
 26166  1  0
 27167  1  0
 27168  1  0
 28169  1  0
 28170  1  0
 29171  1  0
 29172  1  0
 30173  1  0
 30174  1  0
 31175  1  1
 34176  1  0
 35177  1  0
 38178  1  1
 39179  1  0
 42180  1  6
 43181  1  6
 44182  1  0
 44183  1  0
 44184  1  0
 45185  1  0
 46186  1  0
 49187  1  0
 49188  1  0
 50189  1  0
 53190  1  6
 54191  1  6
 55192  1  0
 58193  1  0
 59194  1  0
 62195  1  6
 63196  1  0
 63197  1  0
 65198  1  6
 66199  1  0
 66200  1  0
 66201  1  0
 67202  1  6
 68203  1  0
 71204  1  1
 72205  1  0
 72206  1  0
 73207  1  0
 74208  1  0
 77209  1  6
 78210  1  0
 78211  1  0
 78212  1  0
 79213  1  0
 82214  1  6
 83215  1  0
 86216  1  6
 87217  1  0
 87218  1  0
 88219  1  0
 88220  1  0
 91221  1  0
 93222  1  0
 93223  1  0
 93224  1  0
 94225  1  0
 94226  1  0
 94227  1  0
 95228  1  0
 95229  1  0
 95230  1  0
 96231  1  0
 96232  1  0
 98233  1  1
 99234  1  0
 99235  1  0
 99236  1  0
102237  1  0
103238  1  6
104239  1  0
104240  1  0
106241  1  1
107242  1  0
107243  1  0
107244  1  0
108245  1  6
109246  1  0
112247  1  6
113248  1  1
114249  1  0
114250  1  0
114251  1  0
115252  1  0
115253  1  0
115254  1  0
116255  1  0
121256  1  0
122257  1  6
123258  1  6
124259  1  0
124260  1  0
124261  1  0
125262  1  0
125263  1  0
126264  1  0
126265  1  0
126266  1  0
129267  1  0
130268  1  6
131269  1  1
132270  1  0
132271  1  0
132272  1  0
133273  1  0
133274  1  0
133275  1  0
136276  1  0
139277  1  0
M  CHG  1  92   1
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₈₇H₁₃₈N₂₁O₂₈S₃

Average Mass

2022.3600 Da

Monoisotopic Mass

2020.91768 Da

IUPAC Name

[(1S)-1-{[(1S,4S,10S,13R,16S,19S,22S,25S,28S,34S,37S,40R,43S,46S,49S,52R,55S,58S,65S,70S)-34-benzyl-19,28-bis[(2S)-butan-2-yl]-58-carboxy-10-[(R)-carboxy(hydroxy)methyl]-4-[(1R)-1-hydroxyethyl]-46-(hydroxymethyl)-49,55,65,70-tetramethyl-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,56-octadecaoxo-16,25-bis(propan-2-yl)-54,66,69-trithia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,57,63-nonadecaazatetracyclo[35.18.9.3^{13,43}.3^{22,40}]heptacontan-52-yl]carbamoyl}-3-carboxypropyl]trimethylazanium

Traditional Name

[(1S)-1-{[(1S,4S,10S,13R,16S,19S,22S,25S,28S,34S,37S,40R,43S,46S,49S,52R,55S,58S,65S,70S)-34-benzyl-19,28-bis[(2S)-butan-2-yl]-58-carboxy-10-[(R)-carboxy(hydroxy)methyl]-4-[(1R)-1-hydroxyethyl]-46-(hydroxymethyl)-16,25-diisopropyl-49,55,65,70-tetramethyl-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,56-octadecaoxo-54,66,69-trithia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,57,63-nonadecaazatetracyclo[35.18.9.3^{13,43}.3^{22,40}]heptacontan-52-yl]carbamoyl}-3-carboxypropyl]trimethylazanium

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CNCCCC[C@H](NC(=O)[C@@H]3NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]4CS[C@@H](C)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CS[C@H]3C)NC(=O)[C@H](CCC(O)=O)[N+](C)(C)C)C(=O)N[C@@H](CS[C@@H](C)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N4)C(=O)N2)[C@@H](O)C(O)=O)[C@@H](C)O)C(O)=O

InChI Identifier

InChI=1S/C87H137N21O28S3/c1-17-40(7)61-80(127)102-60(39(5)6)79(126)105-66-46(13)138-36-53-74(121)94-50(71(118)93-49(30-47-24-20-19-21-25-47)70(117)89-32-56(111)99-61)31-88-29-23-22-26-48(86(133)134)92-83(130)65-45(12)137-35-52(96-76(123)55(108(14,15)16)27-28-58(113)114)73(120)91-42(9)69(116)95-51(34-109)72(119)104-64(84(131)98-53)44(11)139-37-54(97-78(125)59(38(3)4)101-81(128)62(41(8)18-2)103-85(66)132)75(122)107-67(68(115)87(135)136)77(124)90-33-57(112)100-63(43(10)110)82(129)106-65/h19-21,24-25,38-46,48-55,59-68,88,109-110,115H,17-18,22-23,26-37H2,1-16H3,(H21-,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,111,112,113,114,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136)/p+1/t40-,41-,42-,43+,44-,45-,46-,48-,49-,50-,51-,52-,53-,54-,55-,59-,60-,61-,62-,63-,64+,65+,66+,67-,68+/m0/s1

InChI Key

UCUCWKJHBRGGFM-FIKWHDLOSA-O

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Prochloron didemni	NPAtlas	29291350

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-15	ChemAxon
pKa (Strongest Acidic)	2.81	ChemAxon
pKa (Strongest Basic)	9.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	29	ChemAxon
Hydrogen Donor Count	26	ChemAxon
Polar Surface Area	737.52 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	507.75 m³·mol⁻¹	ChemAxon
Polarizability	207.48 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA028414

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

64808904

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131801640

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Smith TE, Pond CD, Pierce E, Harmer ZP, Kwan J, Zachariah MM, Harper MK, Wyche TP, Matainaho TK, Bugni TS, Barrows LR, Ireland CM, Schmidt EW: Accessing chemical diversity from the uncultivated symbionts of small marine animals. Nat Chem Biol. 2018 Feb;14(2):179-185. doi: 10.1038/nchembio.2537. Epub 2018 Jan 1. [PubMed:29291350 ]

Showing NP-Card for Divamide A (NP0017433)

MOL for NP0017433 (Divamide A)

3D MOL for NP0017433 (Divamide A)

3D SDF for NP0017433 (Divamide A)

3D-SDF for NP0017433 (Divamide A)

PDB for NP0017433 (Divamide A)

3D PDB for NP0017433 (Divamide A)

SMILES for NP0017433 (Divamide A)

INCHI for NP0017433 (Divamide A)

Structure for NP0017433 (Divamide A)

3D Structure for NP0017433 (Divamide A)