NP-MRD: Showing NP-Card for Lanthiopeptin (NP0013524)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 22:51:36 UTC

Updated at

2021-07-15 17:14:43 UTC

NP-MRD ID

NP0013524

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lanthiopeptin

Provided By

NPAtlas

Description

Lanthiopeptin is found in Streptomyces and Streptomyces cinnamoneus. Lanthiopeptin was first documented in 1989 (PMID: 2544544). Based on a literature review very few articles have been published on (2R)-2-[(1S,4S,13S,16S,19R,22S,25S,28R,31S,37S,41R,44R,47S,50S,53R,56R,65S)-44-amino-4,16,22-tribenzyl-47-(3-carbamimidamidopropyl)-65-(carboxycarbonyl)-2,5,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-heptadecahydroxy-50-[2-(C-hydroxycarbonimidoyl)ethyl]-37-[(C-hydroxycarbonimidoyl)methyl]-41,70-dimethyl-8-oxo-25-(propan-2-yl)-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecaazapentacyclo[38.18.9.3¹⁹,⁵⁶.3²⁸,⁵³.0⁹,¹³]Triheptaconta-2,5,14,17,20,23,26,29,32,35,38,45,48,51,54,57,66-heptadecaen-31-yl]-2-hydroxyacetic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042106573D          

269276  0  0  0  0            999 V2000
    1.6332   -6.3390    2.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048   -5.9350    0.9635 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8470   -6.3618    1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9276   -6.7254   -0.1994 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4761   -6.4561   -1.4921 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420   -5.3444   -2.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502   -5.0081   -3.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787   -4.4185   -2.2401 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3355   -4.9645   -2.0238 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6599   -5.9827   -3.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4073   -7.3322   -2.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6927   -8.2562   -3.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2474   -7.8583   -5.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5116   -6.5207   -5.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2169   -5.6167   -4.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474   -3.1826   -1.5999 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474   -2.3478   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6086   -1.1506   -1.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0932   -2.7099    0.5079 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5095   -2.4866    0.6052 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4582   -1.6110    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1879   -2.0896   -0.8329 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8930   -0.2453    0.4920 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4509   -0.1524    1.9238 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6162   -1.0355    2.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5027   -2.3246    2.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5967   -3.1492    2.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8740   -2.6859    2.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0187   -1.4138    2.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9081   -0.6128    1.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9774    0.8218    0.3180 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1528    2.1798   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9222    3.0327    0.9422 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5640    2.7987   -1.2738 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6414    2.1059   -2.0298 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9018    2.5316   -1.3721 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6117    3.9486   -0.9288 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1474    4.1048   -1.0304 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4304    5.3197   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0106    6.3930   -0.5325 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868    5.3312   -1.2477 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4252    6.6601   -1.3834 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    7.0619   -1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792    8.3145   -1.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889    6.2117   -0.6262 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7442    6.4166    0.8209 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4097    7.8355    1.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973    8.2064    0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723    9.4969    1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002   10.4544    1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9135   10.0749    1.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270    8.7838    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264    4.8366   -1.0566 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7398    3.6365   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991    2.8787   -0.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035    3.0821   -0.1853 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3003    3.9447   -0.8197 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6590    4.3998   -2.1200 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1880    3.7543   -3.1369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3606    4.6442   -3.5220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6109    3.8619   -3.7402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6814    4.7438   -4.3525 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8984    3.8950   -4.7238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7361    3.4835   -6.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6224    2.2842   -6.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7066    4.4867   -7.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8226    5.7109   -6.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5508    4.0985   -8.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9260    2.7434   -3.8351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9223    2.4622   -2.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5256    2.1393   -1.7147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3667    2.5002   -3.1249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9741    1.2391   -3.4656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3946   -0.0353   -3.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9830   -0.9764   -2.8342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1549   -0.4657   -4.1683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6014   -1.5977   -5.1091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6102   -1.0185   -6.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2324   -1.7921   -7.0573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9122    0.1925   -5.9549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2249   -0.9426   -3.1678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1954   -1.8668   -3.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1211   -2.7834   -2.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1747   -1.9121   -4.3889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1132   -3.2305   -4.9542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804   -4.2501   -4.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837   -4.6958   -6.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -4.9408   -3.7493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2278   -6.2493   -3.5733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5126   -7.1380   -2.7699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6537   -6.2282   -3.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476   -6.9610   -2.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670   -5.4330   -3.9068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806   -4.1509   -2.6040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497   -4.4577   -1.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425   -3.9132   -0.8832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491   -5.3404   -0.3035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8414   -4.4856    0.9276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5913   -3.2928    1.3694 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774   -1.5768    1.2335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8924   -0.8667    2.5521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3739    0.5019    2.4919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7554    1.2512    3.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359    2.4610    3.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748    0.7471    4.7609 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7587    0.1439    5.8618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6176   -0.3651    6.9997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7629   -0.9570    8.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3158   -1.5163    9.2540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991   -0.9760    7.9717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6620   -0.1093    4.3310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7729    0.2970    3.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0902   -0.2989    2.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6381    1.4283    3.9871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7306    1.0061    4.9452 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1121    0.4150    6.2205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1630   -0.0158    7.1882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0206    1.0786    7.6027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0961    0.8782    8.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0478    0.0164    8.2666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1938    1.5940    9.7478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0869    2.2468    2.8849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2733    2.2480    2.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9927    3.3230    2.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8594    1.1920    1.3201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1615   -0.0357    1.9808 N   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1435    1.6606    0.6603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0607    1.6510   -1.1391 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0160    2.9451   -1.8054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7898    4.2118   -2.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4631   -0.9966    3.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878   -2.2026    3.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630   -0.0537    3.2777 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173    0.6936    2.2740 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4009   -0.0427    0.9845 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6110   -1.8054    1.2535 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2776   -2.3196    1.7131 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9515   -1.4528    2.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586    2.0906    2.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708    2.7767    3.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810    2.7735    1.1663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566   -6.4288    0.1786 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4835   -7.0795   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -8.2948   -0.6781 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172   -5.9464    3.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116   -7.4151    2.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619   -5.8170    2.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777   -4.8872    0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7251   -7.2826    1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4126   -6.7103    0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2602   -5.5831    1.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888   -7.7605    0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092   -7.3938   -2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0854   -4.0531   -3.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630   -4.1436   -2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4802   -5.4742   -1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9768   -7.6769   -2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4890   -9.3020   -3.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4757   -8.5839   -5.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9490   -6.2283   -6.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4251   -4.5569   -4.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6376   -2.8567   -1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9137   -3.8585    0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9339   -3.3052    1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8091    0.0424   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7510    0.8740    2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6496   -0.4280    2.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5493   -2.7221    2.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5265   -4.1587    3.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7572   -3.2931    2.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0288   -1.0435    1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0706    0.3848    1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9535    0.5049    0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6633    2.9987   -1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6426    2.5641   -3.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5104    1.0338   -2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1384    1.9425   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    2.5446   -2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1085    4.6459   -1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9934    4.1644    0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9451    4.8642   -2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4872    4.7534   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    7.3822   -1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0771    6.6354   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    5.8170    1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6400    6.1301    1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168    7.5089    0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785    9.7920    1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370   11.4646    1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6090   10.8704    1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3714    8.5205    1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212    4.8036   -2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3414    2.1385   -0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5959    3.2814   -0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148    4.7631   -0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3397    5.4167   -2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557    3.6020   -4.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5320    2.7614   -2.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960    5.3492   -2.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038    5.2763   -4.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3867    3.0820   -4.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698    3.3504   -2.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868    5.1761   -5.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682    5.5626   -3.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7933    4.4870   -4.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3063    4.0922   -9.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0977    2.0848   -3.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5679    3.2705   -3.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0086    1.3243   -3.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7134    0.3096   -4.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1058   -2.3929   -4.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7616   -1.9121   -5.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2477   -1.8665   -7.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6384   -2.2814   -7.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3563   -0.5265   -2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2139   -1.4423   -4.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5774   -1.1940   -5.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9843   -3.4304   -5.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091   -5.2714   -4.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737   -6.7378   -4.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0865   -7.9247   -2.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5533   -5.4648   -3.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362   -3.0959   -2.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4514   -5.7303   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0906   -5.2119    1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741   -3.9326    0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1717   -1.5401    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977   -1.0278    0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6566   -1.3748    3.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281    0.9262    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746    1.6465    5.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975   -0.7319    5.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0804    0.8990    6.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2310    0.4174    7.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2340   -1.2335    6.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2778   -1.9023    9.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7877   -1.5500   10.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677   -1.1335    4.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9520    2.0587    4.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2984    1.8962    5.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3811    0.2168    4.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5147   -0.4727    5.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4117    1.0896    6.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6454   -0.3627    8.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7582   -0.8904    6.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8725    2.0281    7.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0640   -0.5496    7.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3779    1.0840   10.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0903    2.6284    9.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3282    2.9790    2.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1905    0.9218    0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3013   -0.7693    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9866   -0.0069    2.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0231    1.0608    0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3543    2.6988    1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2444    3.2266   -1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0664    4.9549   -2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6072    4.0260   -2.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2040    4.6324   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821    0.2021    4.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982    0.8117    2.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241    0.4093    0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857    0.0930    0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745   -3.2685    2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3170   -1.4611    3.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2728   -0.4724    2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8782   -2.0091    3.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1096    3.1576    1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240   -6.8465    1.0816 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 23 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
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 45 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 64 66  1  0  0  0  0
 66 67  2  0  0  0  0
 66 68  1  0  0  0  0
 63 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
 70 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  2  0  0  0  0
 74 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 78 80  2  0  0  0  0
 76 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  2  0  0  0  0
 82 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  2  0  0  0  0
 86 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 89 91  1  0  0  0  0
 91 92  2  0  0  0  0
 91 93  1  0  0  0  0
 88 94  1  0  0  0  0
 94 95  1  0  0  0  0
 95 96  2  0  0  0  0
 95 97  1  0  0  0  0
 97 98  1  0  0  0  0
 98 99  1  0  0  0  0
 99100  1  0  0  0  0
100101  1  0  0  0  0
101102  1  0  0  0  0
102103  1  0  0  0  0
103104  2  0  0  0  0
103105  1  0  0  0  0
105106  1  0  0  0  0
106107  1  0  0  0  0
107108  1  0  0  0  0
108109  1  0  0  0  0
108110  2  0  0  0  0
105111  1  0  0  0  0
111112  1  0  0  0  0
112113  2  0  0  0  0
112114  1  0  0  0  0
114115  1  0  0  0  0
115116  1  0  0  0  0
116117  1  0  0  0  0
117118  1  0  0  0  0
118119  1  0  0  0  0
119120  2  0  0  0  0
119121  1  0  0  0  0
114122  1  0  0  0  0
122123  1  0  0  0  0
123124  2  0  0  0  0
123125  1  0  0  0  0
125126  1  0  0  0  0
125127  1  0  0  0  0
127128  1  0  0  0  0
128129  1  0  0  0  0
129130  1  0  0  0  0
101131  1  0  0  0  0
131132  2  0  0  0  0
131133  1  0  0  0  0
133134  1  0  0  0  0
134135  1  0  0  0  0
135136  1  0  0  0  0
136137  1  0  0  0  0
137138  1  0  0  0  0
134139  1  0  0  0  0
139140  2  0  0  0  0
139141  1  0  0  0  0
 97142  1  0  0  0  0
142143  1  0  0  0  0
143144  2  0  0  0  0
143  4  1  0  0  0  0
 15 10  1  0  0  0  0
137 19  1  0  0  0  0
 30 25  1  0  0  0  0
 38 34  1  0  0  0  0
 52 47  1  0  0  0  0
141 56  1  0  0  0  0
129 72  1  0  0  0  0
  1145  1  0  0  0  0
  1146  1  0  0  0  0
  1147  1  0  0  0  0
  2148  1  6  0  0  0
  3149  1  0  0  0  0
  3150  1  0  0  0  0
  3151  1  0  0  0  0
  4152  1  1  0  0  0
  5153  1  0  0  0  0
  8154  1  6  0  0  0
  9155  1  0  0  0  0
  9156  1  0  0  0  0
 11157  1  0  0  0  0
 12158  1  0  0  0  0
 13159  1  0  0  0  0
 14160  1  0  0  0  0
 15161  1  0  0  0  0
 16162  1  0  0  0  0
 19163  1  6  0  0  0
 20164  1  0  0  0  0
 23165  1  6  0  0  0
 24166  1  0  0  0  0
 24167  1  0  0  0  0
 26168  1  0  0  0  0
 27169  1  0  0  0  0
 28170  1  0  0  0  0
 29171  1  0  0  0  0
 30172  1  0  0  0  0
 31173  1  0  0  0  0
 34174  1  6  0  0  0
 35175  1  0  0  0  0
 35176  1  0  0  0  0
 36177  1  0  0  0  0
 36178  1  0  0  0  0
 37179  1  0  0  0  0
 37180  1  0  0  0  0
 41181  1  0  0  0  0
 41182  1  0  0  0  0
 42183  1  0  0  0  0
 45184  1  6  0  0  0
 46185  1  0  0  0  0
 46186  1  0  0  0  0
 48187  1  0  0  0  0
 49188  1  0  0  0  0
 50189  1  0  0  0  0
 51190  1  0  0  0  0
 52191  1  0  0  0  0
 53192  1  0  0  0  0
 56193  1  6  0  0  0
 57194  1  0  0  0  0
 57195  1  0  0  0  0
 58196  1  0  0  0  0
 59197  1  0  0  0  0
 59198  1  0  0  0  0
 60199  1  0  0  0  0
 60200  1  0  0  0  0
 61201  1  0  0  0  0
 61202  1  0  0  0  0
 62203  1  0  0  0  0
 62204  1  0  0  0  0
 63205  1  6  0  0  0
 68206  1  0  0  0  0
 69207  1  0  0  0  0
 72208  1  6  0  0  0
 73209  1  0  0  0  0
 76210  1  6  0  0  0
 77211  1  0  0  0  0
 77212  1  0  0  0  0
 79213  1  0  0  0  0
 79214  1  0  0  0  0
 81215  1  0  0  0  0
 84216  1  0  0  0  0
 84217  1  0  0  0  0
 85218  1  0  0  0  0
 88219  1  6  0  0  0
 89220  1  6  0  0  0
 90221  1  0  0  0  0
 93222  1  0  0  0  0
 94223  1  0  0  0  0
 97224  1  6  0  0  0
 98225  1  0  0  0  0
 98226  1  0  0  0  0
100227  1  0  0  0  0
100228  1  0  0  0  0
101229  1  1  0  0  0
102230  1  0  0  0  0
105231  1  1  0  0  0
106232  1  0  0  0  0
106233  1  0  0  0  0
107234  1  0  0  0  0
107235  1  0  0  0  0
109236  1  0  0  0  0
109237  1  0  0  0  0
111238  1  0  0  0  0
114239  1  1  0  0  0
115240  1  0  0  0  0
115241  1  0  0  0  0
116242  1  0  0  0  0
116243  1  0  0  0  0
117244  1  0  0  0  0
117245  1  0  0  0  0
118246  1  0  0  0  0
120247  1  0  0  0  0
121248  1  0  0  0  0
121249  1  0  0  0  0
122250  1  0  0  0  0
125251  1  6  0  0  0
126252  1  0  0  0  0
126253  1  0  0  0  0
127254  1  0  0  0  0
127255  1  0  0  0  0
129256  1  1  0  0  0
130257  1  0  0  0  0
130258  1  0  0  0  0
130259  1  0  0  0  0
133260  1  0  0  0  0
134261  1  1  0  0  0
135262  1  0  0  0  0
135263  1  0  0  0  0
137264  1  1  0  0  0
138265  1  0  0  0  0
138266  1  0  0  0  0
138267  1  0  0  0  0
141268  1  0  0  0  0
142269  1  0  0  0  0
M  END

     RDKit          3D

269276  0  0  0  0  0  0  0  0999 V2000
    1.6332   -6.3390    2.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048   -5.9350    0.9635 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8470   -6.3618    1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9276   -6.7254   -0.1994 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4761   -6.4561   -1.4921 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420   -5.3444   -2.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502   -5.0081   -3.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787   -4.4185   -2.2401 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3355   -4.9645   -2.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6599   -5.9827   -3.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4073   -7.3322   -2.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6927   -8.2562   -3.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2474   -7.8583   -5.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5116   -6.5207   -5.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2169   -5.6167   -4.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474   -3.1826   -1.5999 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474   -2.3478   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6086   -1.1506   -1.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0932   -2.7099    0.5079 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5095   -2.4866    0.6052 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4582   -1.6110    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1879   -2.0896   -0.8329 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8930   -0.2453    0.4920 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4509   -0.1524    1.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6162   -1.0355    2.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5027   -2.3246    2.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5967   -3.1492    2.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8740   -2.6859    2.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0187   -1.4138    2.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9081   -0.6128    1.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9774    0.8218    0.3180 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1528    2.1798   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9222    3.0327    0.9422 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5640    2.7987   -1.2738 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6414    2.1059   -2.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9018    2.5316   -1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6117    3.9486   -0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    4.1048   -1.0304 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4304    5.3197   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0106    6.3930   -0.5325 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868    5.3312   -1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4252    6.6601   -1.3834 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    7.0619   -1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792    8.3145   -1.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889    6.2117   -0.6262 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7442    6.4166    0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4097    7.8355    1.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973    8.2064    0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723    9.4969    1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002   10.4544    1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9135   10.0749    1.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270    8.7838    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264    4.8366   -1.0566 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7398    3.6365   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991    2.8787   -0.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035    3.0821   -0.1853 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3003    3.9447   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590    4.3998   -2.1200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880    3.7543   -3.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3606    4.6442   -3.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6109    3.8619   -3.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6814    4.7438   -4.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8984    3.8950   -4.7238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7361    3.4835   -6.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6224    2.2842   -6.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7066    4.4867   -7.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8226    5.7109   -6.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5508    4.0985   -8.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9260    2.7434   -3.8351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9223    2.4622   -2.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5256    2.1393   -1.7147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3667    2.5002   -3.1249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9741    1.2391   -3.4656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3946   -0.0353   -3.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9830   -0.9764   -2.8342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1549   -0.4657   -4.1683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6014   -1.5977   -5.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6102   -1.0185   -6.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2324   -1.7921   -7.0573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9122    0.1925   -5.9549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2249   -0.9426   -3.1678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1954   -1.8668   -3.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1211   -2.7834   -2.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1747   -1.9121   -4.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1132   -3.2305   -4.9542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804   -4.2501   -4.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837   -4.6958   -6.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -4.9408   -3.7493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2278   -6.2493   -3.5733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5126   -7.1380   -2.7699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6537   -6.2282   -3.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476   -6.9610   -2.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670   -5.4330   -3.9068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806   -4.1509   -2.6040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497   -4.4577   -1.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425   -3.9132   -0.8832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491   -5.3404   -0.3035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8414   -4.4856    0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913   -3.2928    1.3694 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774   -1.5768    1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924   -0.8667    2.5521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3739    0.5019    2.4919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7554    1.2512    3.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359    2.4610    3.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748    0.7471    4.7609 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7587    0.1439    5.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176   -0.3651    6.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629   -0.9570    8.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3158   -1.5163    9.2540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991   -0.9760    7.9717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6620   -0.1093    4.3310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7729    0.2970    3.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0902   -0.2989    2.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6381    1.4283    3.9871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7306    1.0061    4.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1121    0.4150    6.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1630   -0.0158    7.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0206    1.0786    7.6027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0961    0.8782    8.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0478    0.0164    8.2666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1938    1.5940    9.7478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0869    2.2468    2.8849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2733    2.2480    2.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9927    3.3230    2.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8594    1.1920    1.3201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1615   -0.0357    1.9808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1435    1.6606    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0607    1.6510   -1.1391 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0160    2.9451   -1.8054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7898    4.2118   -2.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4631   -0.9966    3.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878   -2.2026    3.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630   -0.0537    3.2777 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173    0.6936    2.2740 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4009   -0.0427    0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110   -1.8054    1.2535 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2776   -2.3196    1.7131 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9515   -1.4528    2.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586    2.0906    2.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708    2.7767    3.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810    2.7735    1.1663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566   -6.4288    0.1786 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4835   -7.0795   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -8.2948   -0.6781 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172   -5.9464    3.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116   -7.4151    2.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619   -5.8170    2.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777   -4.8872    0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7251   -7.2826    1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4126   -6.7103    0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2602   -5.5831    1.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888   -7.7605    0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092   -7.3938   -2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0854   -4.0531   -3.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630   -4.1436   -2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4802   -5.4742   -1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9768   -7.6769   -2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4890   -9.3020   -3.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4757   -8.5839   -5.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9490   -6.2283   -6.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4251   -4.5569   -4.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6376   -2.8567   -1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9137   -3.8585    0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9339   -3.3052    1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8091    0.0424   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7510    0.8740    2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6496   -0.4280    2.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5493   -2.7221    2.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5265   -4.1587    3.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7572   -3.2931    2.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0288   -1.0435    1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0706    0.3848    1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9535    0.5049    0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6633    2.9987   -1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6426    2.5641   -3.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5104    1.0338   -2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1384    1.9425   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    2.5446   -2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1085    4.6459   -1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9934    4.1644    0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9451    4.8642   -2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4872    4.7534   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    7.3822   -1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0771    6.6354   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    5.8170    1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6400    6.1301    1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168    7.5089    0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785    9.7920    1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370   11.4646    1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6090   10.8704    1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3714    8.5205    1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212    4.8036   -2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3414    2.1385   -0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5959    3.2814   -0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148    4.7631   -0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3397    5.4167   -2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557    3.6020   -4.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5320    2.7614   -2.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960    5.3492   -2.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038    5.2763   -4.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3867    3.0820   -4.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698    3.3504   -2.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868    5.1761   -5.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682    5.5626   -3.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7933    4.4870   -4.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3063    4.0922   -9.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0977    2.0848   -3.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5679    3.2705   -3.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0086    1.3243   -3.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7134    0.3096   -4.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1058   -2.3929   -4.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7616   -1.9121   -5.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2477   -1.8665   -7.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6384   -2.2814   -7.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3563   -0.5265   -2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2139   -1.4423   -4.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5774   -1.1940   -5.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9843   -3.4304   -5.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091   -5.2714   -4.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737   -6.7378   -4.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0865   -7.9247   -2.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5533   -5.4648   -3.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362   -3.0959   -2.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4514   -5.7303   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0906   -5.2119    1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741   -3.9326    0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1717   -1.5401    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977   -1.0278    0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6566   -1.3748    3.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281    0.9262    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746    1.6465    5.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975   -0.7319    5.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0804    0.8990    6.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2310    0.4174    7.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2340   -1.2335    6.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2778   -1.9023    9.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7877   -1.5500   10.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677   -1.1335    4.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9520    2.0587    4.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2984    1.8962    5.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3811    0.2168    4.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5147   -0.4727    5.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4117    1.0896    6.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6454   -0.3627    8.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7582   -0.8904    6.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8725    2.0281    7.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0640   -0.5496    7.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3779    1.0840   10.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0903    2.6284    9.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3282    2.9790    2.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1905    0.9218    0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3013   -0.7693    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9866   -0.0069    2.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0231    1.0608    0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3543    2.6988    1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2444    3.2266   -1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0664    4.9549   -2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6072    4.0260   -2.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2040    4.6324   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821    0.2021    4.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982    0.8117    2.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241    0.4093    0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857    0.0930    0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745   -3.2685    2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3170   -1.4611    3.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2728   -0.4724    2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8782   -2.0091    3.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1096    3.1576    1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240   -6.8465    1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 23 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 45 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 64 66  1  0
 66 67  2  0
 66 68  1  0
 63 69  1  0
 69 70  1  0
 70 71  2  0
 70 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  2  0
 74 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 78 80  2  0
 76 81  1  0
 81 82  1  0
 82 83  2  0
 82 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  2  0
 86 88  1  0
 88 89  1  0
 89 90  1  0
 89 91  1  0
 91 92  2  0
 91 93  1  0
 88 94  1  0
 94 95  1  0
 95 96  2  0
 95 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  2  0
103105  1  0
105106  1  0
106107  1  0
107108  1  0
108109  1  0
108110  2  0
105111  1  0
111112  1  0
112113  2  0
112114  1  0
114115  1  0
115116  1  0
116117  1  0
117118  1  0
118119  1  0
119120  2  0
119121  1  0
114122  1  0
122123  1  0
123124  2  0
123125  1  0
125126  1  0
125127  1  0
127128  1  0
128129  1  0
129130  1  0
101131  1  0
131132  2  0
131133  1  0
133134  1  0
134135  1  0
135136  1  0
136137  1  0
137138  1  0
134139  1  0
139140  2  0
139141  1  0
 97142  1  0
142143  1  0
143144  2  0
143  4  1  0
 15 10  1  0
137 19  1  0
 30 25  1  0
 38 34  1  0
 52 47  1  0
141 56  1  0
129 72  1  0
  1145  1  0
  1146  1  0
  1147  1  0
  2148  1  6
  3149  1  0
  3150  1  0
  3151  1  0
  4152  1  1
  5153  1  0
  8154  1  6
  9155  1  0
  9156  1  0
 11157  1  0
 12158  1  0
 13159  1  0
 14160  1  0
 15161  1  0
 16162  1  0
 19163  1  6
 20164  1  0
 23165  1  6
 24166  1  0
 24167  1  0
 26168  1  0
 27169  1  0
 28170  1  0
 29171  1  0
 30172  1  0
 31173  1  0
 34174  1  6
 35175  1  0
 35176  1  0
 36177  1  0
 36178  1  0
 37179  1  0
 37180  1  0
 41181  1  0
 41182  1  0
 42183  1  0
 45184  1  6
 46185  1  0
 46186  1  0
 48187  1  0
 49188  1  0
 50189  1  0
 51190  1  0
 52191  1  0
 53192  1  0
 56193  1  6
 57194  1  0
 57195  1  0
 58196  1  0
 59197  1  0
 59198  1  0
 60199  1  0
 60200  1  0
 61201  1  0
 61202  1  0
 62203  1  0
 62204  1  0
 63205  1  6
 68206  1  0
 69207  1  0
 72208  1  6
 73209  1  0
 76210  1  6
 77211  1  0
 77212  1  0
 79213  1  0
 79214  1  0
 81215  1  0
 84216  1  0
 84217  1  0
 85218  1  0
 88219  1  6
 89220  1  6
 90221  1  0
 93222  1  0
 94223  1  0
 97224  1  6
 98225  1  0
 98226  1  0
100227  1  0
100228  1  0
101229  1  1
102230  1  0
105231  1  1
106232  1  0
106233  1  0
107234  1  0
107235  1  0
109236  1  0
109237  1  0
111238  1  0
114239  1  1
115240  1  0
115241  1  0
116242  1  0
116243  1  0
117244  1  0
117245  1  0
118246  1  0
120247  1  0
121248  1  0
121249  1  0
122250  1  0
125251  1  6
126252  1  0
126253  1  0
127254  1  0
127255  1  0
129256  1  1
130257  1  0
130258  1  0
130259  1  0
133260  1  0
134261  1  1
135262  1  0
135263  1  0
137264  1  1
138265  1  0
138266  1  0
138267  1  0
141268  1  0
142269  1  0
M  END


  Mrv1652307042106573D          

269276  0  0  0  0            999 V2000
    1.6332   -6.3390    2.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048   -5.9350    0.9635 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8470   -6.3618    1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9276   -6.7254   -0.1994 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4761   -6.4561   -1.4921 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420   -5.3444   -2.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502   -5.0081   -3.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787   -4.4185   -2.2401 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3355   -4.9645   -2.0238 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6599   -5.9827   -3.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4073   -7.3322   -2.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6927   -8.2562   -3.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2474   -7.8583   -5.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5116   -6.5207   -5.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2169   -5.6167   -4.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474   -3.1826   -1.5999 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474   -2.3478   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6086   -1.1506   -1.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0932   -2.7099    0.5079 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5095   -2.4866    0.6052 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4582   -1.6110    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1879   -2.0896   -0.8329 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8930   -0.2453    0.4920 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4509   -0.1524    1.9238 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6162   -1.0355    2.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5027   -2.3246    2.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5967   -3.1492    2.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8740   -2.6859    2.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0187   -1.4138    2.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9081   -0.6128    1.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9774    0.8218    0.3180 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1528    2.1798   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9222    3.0327    0.9422 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5640    2.7987   -1.2738 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6414    2.1059   -2.0298 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9018    2.5316   -1.3721 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6117    3.9486   -0.9288 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1474    4.1048   -1.0304 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4304    5.3197   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0106    6.3930   -0.5325 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868    5.3312   -1.2477 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4252    6.6601   -1.3834 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    7.0619   -1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792    8.3145   -1.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889    6.2117   -0.6262 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7442    6.4166    0.8209 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4097    7.8355    1.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973    8.2064    0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723    9.4969    1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002   10.4544    1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9135   10.0749    1.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270    8.7838    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264    4.8366   -1.0566 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7398    3.6365   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991    2.8787   -0.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035    3.0821   -0.1853 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3003    3.9447   -0.8197 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6590    4.3998   -2.1200 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1880    3.7543   -3.1369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3606    4.6442   -3.5220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6109    3.8619   -3.7402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6814    4.7438   -4.3525 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8984    3.8950   -4.7238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7361    3.4835   -6.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6224    2.2842   -6.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7066    4.4867   -7.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8226    5.7109   -6.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5508    4.0985   -8.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9260    2.7434   -3.8351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9223    2.4622   -2.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5256    2.1393   -1.7147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3667    2.5002   -3.1249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9741    1.2391   -3.4656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3946   -0.0353   -3.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9830   -0.9764   -2.8342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1549   -0.4657   -4.1683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6014   -1.5977   -5.1091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6102   -1.0185   -6.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2324   -1.7921   -7.0573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9122    0.1925   -5.9549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2249   -0.9426   -3.1678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1954   -1.8668   -3.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1211   -2.7834   -2.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1747   -1.9121   -4.3889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1132   -3.2305   -4.9542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804   -4.2501   -4.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837   -4.6958   -6.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -4.9408   -3.7493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2278   -6.2493   -3.5733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5126   -7.1380   -2.7699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6537   -6.2282   -3.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476   -6.9610   -2.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670   -5.4330   -3.9068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806   -4.1509   -2.6040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497   -4.4577   -1.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425   -3.9132   -0.8832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491   -5.3404   -0.3035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8414   -4.4856    0.9276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5913   -3.2928    1.3694 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774   -1.5768    1.2335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8924   -0.8667    2.5521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3739    0.5019    2.4919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7554    1.2512    3.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359    2.4610    3.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748    0.7471    4.7609 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7587    0.1439    5.8618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6176   -0.3651    6.9997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7629   -0.9570    8.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3158   -1.5163    9.2540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991   -0.9760    7.9717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6620   -0.1093    4.3310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7729    0.2970    3.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0902   -0.2989    2.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6381    1.4283    3.9871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7306    1.0061    4.9452 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1121    0.4150    6.2205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1630   -0.0158    7.1882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0206    1.0786    7.6027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0961    0.8782    8.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0478    0.0164    8.2666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1938    1.5940    9.7478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0869    2.2468    2.8849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2733    2.2480    2.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9927    3.3230    2.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8594    1.1920    1.3201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1615   -0.0357    1.9808 N   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1435    1.6606    0.6603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0607    1.6510   -1.1391 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0160    2.9451   -1.8054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7898    4.2118   -2.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4631   -0.9966    3.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878   -2.2026    3.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630   -0.0537    3.2777 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173    0.6936    2.2740 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4009   -0.0427    0.9845 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6110   -1.8054    1.2535 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2776   -2.3196    1.7131 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9515   -1.4528    2.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586    2.0906    2.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708    2.7767    3.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810    2.7735    1.1663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566   -6.4288    0.1786 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4835   -7.0795   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -8.2948   -0.6781 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172   -5.9464    3.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116   -7.4151    2.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619   -5.8170    2.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777   -4.8872    0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7251   -7.2826    1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4126   -6.7103    0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2602   -5.5831    1.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888   -7.7605    0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092   -7.3938   -2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0854   -4.0531   -3.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630   -4.1436   -2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4802   -5.4742   -1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9768   -7.6769   -2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4890   -9.3020   -3.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4757   -8.5839   -5.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9490   -6.2283   -6.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4251   -4.5569   -4.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6376   -2.8567   -1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9137   -3.8585    0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9339   -3.3052    1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8091    0.0424   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7510    0.8740    2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6496   -0.4280    2.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5493   -2.7221    2.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5265   -4.1587    3.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7572   -3.2931    2.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0288   -1.0435    1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0706    0.3848    1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9535    0.5049    0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6633    2.9987   -1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6426    2.5641   -3.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5104    1.0338   -2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1384    1.9425   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    2.5446   -2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1085    4.6459   -1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9934    4.1644    0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9451    4.8642   -2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4872    4.7534   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    7.3822   -1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0771    6.6354   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    5.8170    1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6400    6.1301    1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168    7.5089    0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785    9.7920    1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370   11.4646    1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6090   10.8704    1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3714    8.5205    1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212    4.8036   -2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3414    2.1385   -0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5959    3.2814   -0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148    4.7631   -0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3397    5.4167   -2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557    3.6020   -4.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5320    2.7614   -2.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960    5.3492   -2.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038    5.2763   -4.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3867    3.0820   -4.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698    3.3504   -2.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868    5.1761   -5.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682    5.5626   -3.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7933    4.4870   -4.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3063    4.0922   -9.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0977    2.0848   -3.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5679    3.2705   -3.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0086    1.3243   -3.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7134    0.3096   -4.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1058   -2.3929   -4.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7616   -1.9121   -5.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2477   -1.8665   -7.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6384   -2.2814   -7.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3563   -0.5265   -2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2139   -1.4423   -4.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5774   -1.1940   -5.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9843   -3.4304   -5.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091   -5.2714   -4.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737   -6.7378   -4.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0865   -7.9247   -2.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5533   -5.4648   -3.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362   -3.0959   -2.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4514   -5.7303   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0906   -5.2119    1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741   -3.9326    0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1717   -1.5401    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977   -1.0278    0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6566   -1.3748    3.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281    0.9262    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746    1.6465    5.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975   -0.7319    5.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0804    0.8990    6.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2310    0.4174    7.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2340   -1.2335    6.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2778   -1.9023    9.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7877   -1.5500   10.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677   -1.1335    4.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9520    2.0587    4.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2984    1.8962    5.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3811    0.2168    4.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5147   -0.4727    5.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4117    1.0896    6.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6454   -0.3627    8.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7582   -0.8904    6.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8725    2.0281    7.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0640   -0.5496    7.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3779    1.0840   10.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0903    2.6284    9.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3282    2.9790    2.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1905    0.9218    0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3013   -0.7693    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9866   -0.0069    2.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0231    1.0608    0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3543    2.6988    1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2444    3.2266   -1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0664    4.9549   -2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6072    4.0260   -2.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2040    4.6324   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821    0.2021    4.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982    0.8117    2.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241    0.4093    0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857    0.0930    0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745   -3.2685    2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3170   -1.4611    3.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2728   -0.4724    2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8782   -2.0091    3.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1096    3.1576    1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240   -6.8465    1.0816 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 23 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
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 45 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 64 66  1  0  0  0  0
 66 67  2  0  0  0  0
 66 68  1  0  0  0  0
 63 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
 70 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  2  0  0  0  0
 74 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 78 80  2  0  0  0  0
 76 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  2  0  0  0  0
 82 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  2  0  0  0  0
 86 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 89 91  1  0  0  0  0
 91 92  2  0  0  0  0
 91 93  1  0  0  0  0
 88 94  1  0  0  0  0
 94 95  1  0  0  0  0
 95 96  2  0  0  0  0
 95 97  1  0  0  0  0
 97 98  1  0  0  0  0
 98 99  1  0  0  0  0
 99100  1  0  0  0  0
100101  1  0  0  0  0
101102  1  0  0  0  0
102103  1  0  0  0  0
103104  2  0  0  0  0
103105  1  0  0  0  0
105106  1  0  0  0  0
106107  1  0  0  0  0
107108  1  0  0  0  0
108109  1  0  0  0  0
108110  2  0  0  0  0
105111  1  0  0  0  0
111112  1  0  0  0  0
112113  2  0  0  0  0
112114  1  0  0  0  0
114115  1  0  0  0  0
115116  1  0  0  0  0
116117  1  0  0  0  0
117118  1  0  0  0  0
118119  1  0  0  0  0
119120  2  0  0  0  0
119121  1  0  0  0  0
114122  1  0  0  0  0
122123  1  0  0  0  0
123124  2  0  0  0  0
123125  1  0  0  0  0
125126  1  0  0  0  0
125127  1  0  0  0  0
127128  1  0  0  0  0
128129  1  0  0  0  0
129130  1  0  0  0  0
101131  1  0  0  0  0
131132  2  0  0  0  0
131133  1  0  0  0  0
133134  1  0  0  0  0
134135  1  0  0  0  0
135136  1  0  0  0  0
136137  1  0  0  0  0
137138  1  0  0  0  0
134139  1  0  0  0  0
139140  2  0  0  0  0
139141  1  0  0  0  0
 97142  1  0  0  0  0
142143  1  0  0  0  0
143144  2  0  0  0  0
143  4  1  0  0  0  0
 15 10  1  0  0  0  0
137 19  1  0  0  0  0
 30 25  1  0  0  0  0
 38 34  1  0  0  0  0
 52 47  1  0  0  0  0
141 56  1  0  0  0  0
129 72  1  0  0  0  0
  1145  1  0  0  0  0
  1146  1  0  0  0  0
  1147  1  0  0  0  0
  2148  1  6  0  0  0
  3149  1  0  0  0  0
  3150  1  0  0  0  0
  3151  1  0  0  0  0
  4152  1  1  0  0  0
  5153  1  0  0  0  0
  8154  1  6  0  0  0
  9155  1  0  0  0  0
  9156  1  0  0  0  0
 11157  1  0  0  0  0
 12158  1  0  0  0  0
 13159  1  0  0  0  0
 14160  1  0  0  0  0
 15161  1  0  0  0  0
 16162  1  0  0  0  0
 19163  1  6  0  0  0
 20164  1  0  0  0  0
 23165  1  6  0  0  0
 24166  1  0  0  0  0
 24167  1  0  0  0  0
 26168  1  0  0  0  0
 27169  1  0  0  0  0
 28170  1  0  0  0  0
 29171  1  0  0  0  0
 30172  1  0  0  0  0
 31173  1  0  0  0  0
 34174  1  6  0  0  0
 35175  1  0  0  0  0
 35176  1  0  0  0  0
 36177  1  0  0  0  0
 36178  1  0  0  0  0
 37179  1  0  0  0  0
 37180  1  0  0  0  0
 41181  1  0  0  0  0
 41182  1  0  0  0  0
 42183  1  0  0  0  0
 45184  1  6  0  0  0
 46185  1  0  0  0  0
 46186  1  0  0  0  0
 48187  1  0  0  0  0
 49188  1  0  0  0  0
 50189  1  0  0  0  0
 51190  1  0  0  0  0
 52191  1  0  0  0  0
 53192  1  0  0  0  0
 56193  1  6  0  0  0
 57194  1  0  0  0  0
 57195  1  0  0  0  0
 58196  1  0  0  0  0
 59197  1  0  0  0  0
 59198  1  0  0  0  0
 60199  1  0  0  0  0
 60200  1  0  0  0  0
 61201  1  0  0  0  0
 61202  1  0  0  0  0
 62203  1  0  0  0  0
 62204  1  0  0  0  0
 63205  1  6  0  0  0
 68206  1  0  0  0  0
 69207  1  0  0  0  0
 72208  1  6  0  0  0
 73209  1  0  0  0  0
 76210  1  6  0  0  0
 77211  1  0  0  0  0
 77212  1  0  0  0  0
 79213  1  0  0  0  0
 79214  1  0  0  0  0
 81215  1  0  0  0  0
 84216  1  0  0  0  0
 84217  1  0  0  0  0
 85218  1  0  0  0  0
 88219  1  6  0  0  0
 89220  1  6  0  0  0
 90221  1  0  0  0  0
 93222  1  0  0  0  0
 94223  1  0  0  0  0
 97224  1  6  0  0  0
 98225  1  0  0  0  0
 98226  1  0  0  0  0
100227  1  0  0  0  0
100228  1  0  0  0  0
101229  1  1  0  0  0
102230  1  0  0  0  0
105231  1  1  0  0  0
106232  1  0  0  0  0
106233  1  0  0  0  0
107234  1  0  0  0  0
107235  1  0  0  0  0
109236  1  0  0  0  0
109237  1  0  0  0  0
111238  1  0  0  0  0
114239  1  1  0  0  0
115240  1  0  0  0  0
115241  1  0  0  0  0
116242  1  0  0  0  0
116243  1  0  0  0  0
117244  1  0  0  0  0
117245  1  0  0  0  0
118246  1  0  0  0  0
120247  1  0  0  0  0
121248  1  0  0  0  0
121249  1  0  0  0  0
122250  1  0  0  0  0
125251  1  6  0  0  0
126252  1  0  0  0  0
126253  1  0  0  0  0
127254  1  0  0  0  0
127255  1  0  0  0  0
129256  1  1  0  0  0
130257  1  0  0  0  0
130258  1  0  0  0  0
130259  1  0  0  0  0
133260  1  0  0  0  0
134261  1  1  0  0  0
135262  1  0  0  0  0
135263  1  0  0  0  0
137264  1  1  0  0  0
138265  1  0  0  0  0
138266  1  0  0  0  0
138267  1  0  0  0  0
141268  1  0  0  0  0
142269  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013524

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(=O)[C@@]1([H])N([H])C(=O)[C@@]2([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]4([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]5([H])N(C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])S[C@]2([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])SC3([H])[H])C([H])([H])S[C@]4([H])C([H])([H])[H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C5([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C(=O)O[H])C([H])([H])C(=O)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C90H125N25O26S3/c1-43(2)66-85(135)110-59-41-142-40-58-80(130)109-60-42-144-45(4)68(87(137)106-55(76(126)111-66)34-48-22-12-7-13-23-48)112-77(127)54(33-47-20-10-6-11-21-47)105-83(133)61-26-17-31-115(61)65(119)38-99-73(123)53(32-46-18-8-5-9-19-46)104-79(129)57(107-81(60)131)36-96-29-15-14-24-50(70(120)88(138)139)101-86(136)67(113-78(128)56(35-63(93)117)100-64(118)37-98-84(134)69(114-82(59)132)71(121)89(140)141)44(3)143-39-49(91)72(122)102-51(25-16-30-97-90(94)95)74(124)103-52(75(125)108-58)27-28-62(92)116/h5-13,18-23,43-45,49-61,66-69,71,96,121H,14-17,24-42,91H2,1-4H3,(H2,92,116)(H2,93,117)(H,98,134)(H,99,123)(H,100,118)(H,101,136)(H,102,122)(H,103,124)(H,104,129)(H,105,133)(H,106,137)(H,107,131)(H,108,125)(H,109,130)(H,110,135)(H,111,126)(H,112,127)(H,113,128)(H,114,132)(H,138,139)(H,140,141)(H4,94,95,97)/t44-,45-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,66+,67+,68+,69+,71-/m1/s1

> <INCHI_KEY>
XVMBAMGBVVODFD-CKPAECAUSA-N

> <FORMULA>
C90H125N25O26S3

> <MOLECULAR_WEIGHT>
2069.32

> <EXACT_MASS>
2067.838972767

> <JCHEM_ACCEPTOR_COUNT>
31

> <JCHEM_ATOM_COUNT>
269

> <JCHEM_AVERAGE_POLARIZABILITY>
211.1774425225678

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
27

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(1S,4S,13S,16S,19R,22S,25S,28R,31S,37S,40R,41R,44R,47S,50S,53R,56R,65S,70R)-44-amino-4,16,22-tribenzyl-47-(3-carbamimidamidopropyl)-50-(2-carbamoylethyl)-37-(carbamoylmethyl)-65-(carboxycarbonyl)-41,70-dimethyl-2,5,8,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-octadecaoxo-25-(propan-2-yl)-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecaazapentacyclo[38.18.9.3^{19,56}.3^{28,53}.0^{9,13}]triheptacontan-31-yl]-2-hydroxyacetic acid

> <JCHEM_LOGP>
-14.592187334143043

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.169262806724771

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5417200161412516

> <JCHEM_PKA_STRONGEST_BASIC>
11.820034272049902

> <JCHEM_POLAR_SURFACE_AREA>
813.04

> <JCHEM_REFRACTIVITY>
521.7599000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(R)-[(1S,4S,13S,16S,19R,22S,25S,28R,31S,37S,40R,41R,44R,47S,50S,53R,56R,65S,70R)-44-amino-4,16,22-tribenzyl-47-(3-carbamimidamidopropyl)-50-(2-carbamoylethyl)-37-(carbamoylmethyl)-65-(carboxycarbonyl)-25-isopropyl-41,70-dimethyl-2,5,8,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-octadecaoxo-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecaazapentacyclo[38.18.9.3^{19,56}.3^{28,53}.0^{9,13}]triheptacontan-31-yl](hydroxy)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

269276  0  0  0  0  0  0  0  0999 V2000
    1.6332   -6.3390    2.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048   -5.9350    0.9635 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8470   -6.3618    1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9276   -6.7254   -0.1994 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4761   -6.4561   -1.4921 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420   -5.3444   -2.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502   -5.0081   -3.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787   -4.4185   -2.2401 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3355   -4.9645   -2.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6599   -5.9827   -3.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4073   -7.3322   -2.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6927   -8.2562   -3.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2474   -7.8583   -5.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5116   -6.5207   -5.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2169   -5.6167   -4.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474   -3.1826   -1.5999 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474   -2.3478   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6086   -1.1506   -1.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0932   -2.7099    0.5079 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5095   -2.4866    0.6052 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4582   -1.6110    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1879   -2.0896   -0.8329 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8930   -0.2453    0.4920 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4509   -0.1524    1.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6162   -1.0355    2.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5027   -2.3246    2.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5967   -3.1492    2.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8740   -2.6859    2.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0187   -1.4138    2.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9081   -0.6128    1.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9774    0.8218    0.3180 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1528    2.1798   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9222    3.0327    0.9422 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5640    2.7987   -1.2738 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6414    2.1059   -2.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9018    2.5316   -1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6117    3.9486   -0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    4.1048   -1.0304 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4304    5.3197   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0106    6.3930   -0.5325 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868    5.3312   -1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4252    6.6601   -1.3834 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    7.0619   -1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792    8.3145   -1.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889    6.2117   -0.6262 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7442    6.4166    0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4097    7.8355    1.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973    8.2064    0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723    9.4969    1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002   10.4544    1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9135   10.0749    1.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270    8.7838    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264    4.8366   -1.0566 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7398    3.6365   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991    2.8787   -0.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035    3.0821   -0.1853 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3003    3.9447   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590    4.3998   -2.1200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880    3.7543   -3.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3606    4.6442   -3.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6109    3.8619   -3.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6814    4.7438   -4.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8984    3.8950   -4.7238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7361    3.4835   -6.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6224    2.2842   -6.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7066    4.4867   -7.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8226    5.7109   -6.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5508    4.0985   -8.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9260    2.7434   -3.8351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9223    2.4622   -2.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5256    2.1393   -1.7147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3667    2.5002   -3.1249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9741    1.2391   -3.4656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3946   -0.0353   -3.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9830   -0.9764   -2.8342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1549   -0.4657   -4.1683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6014   -1.5977   -5.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6102   -1.0185   -6.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2324   -1.7921   -7.0573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9122    0.1925   -5.9549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2249   -0.9426   -3.1678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1954   -1.8668   -3.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1211   -2.7834   -2.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1747   -1.9121   -4.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1132   -3.2305   -4.9542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804   -4.2501   -4.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837   -4.6958   -6.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -4.9408   -3.7493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2278   -6.2493   -3.5733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5126   -7.1380   -2.7699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6537   -6.2282   -3.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476   -6.9610   -2.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670   -5.4330   -3.9068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806   -4.1509   -2.6040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497   -4.4577   -1.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425   -3.9132   -0.8832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491   -5.3404   -0.3035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8414   -4.4856    0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913   -3.2928    1.3694 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774   -1.5768    1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924   -0.8667    2.5521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3739    0.5019    2.4919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7554    1.2512    3.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359    2.4610    3.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748    0.7471    4.7609 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7587    0.1439    5.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176   -0.3651    6.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629   -0.9570    8.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3158   -1.5163    9.2540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991   -0.9760    7.9717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6620   -0.1093    4.3310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7729    0.2970    3.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0902   -0.2989    2.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6381    1.4283    3.9871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7306    1.0061    4.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1121    0.4150    6.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1630   -0.0158    7.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0206    1.0786    7.6027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0961    0.8782    8.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0478    0.0164    8.2666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1938    1.5940    9.7478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0869    2.2468    2.8849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2733    2.2480    2.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9927    3.3230    2.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8594    1.1920    1.3201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1615   -0.0357    1.9808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1435    1.6606    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0607    1.6510   -1.1391 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0160    2.9451   -1.8054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7898    4.2118   -2.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4631   -0.9966    3.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878   -2.2026    3.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630   -0.0537    3.2777 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173    0.6936    2.2740 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4009   -0.0427    0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110   -1.8054    1.2535 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2776   -2.3196    1.7131 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9515   -1.4528    2.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586    2.0906    2.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708    2.7767    3.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810    2.7735    1.1663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566   -6.4288    0.1786 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4835   -7.0795   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -8.2948   -0.6781 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172   -5.9464    3.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116   -7.4151    2.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619   -5.8170    2.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777   -4.8872    0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7251   -7.2826    1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4126   -6.7103    0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2602   -5.5831    1.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888   -7.7605    0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092   -7.3938   -2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0854   -4.0531   -3.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630   -4.1436   -2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4802   -5.4742   -1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9768   -7.6769   -2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4890   -9.3020   -3.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4757   -8.5839   -5.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9490   -6.2283   -6.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4251   -4.5569   -4.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6376   -2.8567   -1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9137   -3.8585    0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9339   -3.3052    1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8091    0.0424   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7510    0.8740    2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6496   -0.4280    2.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5493   -2.7221    2.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5265   -4.1587    3.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7572   -3.2931    2.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0288   -1.0435    1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0706    0.3848    1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9535    0.5049    0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6633    2.9987   -1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6426    2.5641   -3.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5104    1.0338   -2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1384    1.9425   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    2.5446   -2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1085    4.6459   -1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9934    4.1644    0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9451    4.8642   -2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4872    4.7534   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    7.3822   -1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0771    6.6354   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    5.8170    1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6400    6.1301    1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168    7.5089    0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785    9.7920    1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370   11.4646    1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6090   10.8704    1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3714    8.5205    1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212    4.8036   -2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3414    2.1385   -0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5959    3.2814   -0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148    4.7631   -0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3397    5.4167   -2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557    3.6020   -4.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5320    2.7614   -2.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960    5.3492   -2.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038    5.2763   -4.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3867    3.0820   -4.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698    3.3504   -2.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868    5.1761   -5.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682    5.5626   -3.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7933    4.4870   -4.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3063    4.0922   -9.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0977    2.0848   -3.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5679    3.2705   -3.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0086    1.3243   -3.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7134    0.3096   -4.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1058   -2.3929   -4.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7616   -1.9121   -5.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2477   -1.8665   -7.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6384   -2.2814   -7.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3563   -0.5265   -2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2139   -1.4423   -4.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5774   -1.1940   -5.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9843   -3.4304   -5.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091   -5.2714   -4.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737   -6.7378   -4.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0865   -7.9247   -2.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5533   -5.4648   -3.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362   -3.0959   -2.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4514   -5.7303   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0906   -5.2119    1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741   -3.9326    0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1717   -1.5401    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977   -1.0278    0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6566   -1.3748    3.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281    0.9262    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746    1.6465    5.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975   -0.7319    5.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0804    0.8990    6.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2310    0.4174    7.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2340   -1.2335    6.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2778   -1.9023    9.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7877   -1.5500   10.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677   -1.1335    4.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9520    2.0587    4.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2984    1.8962    5.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3811    0.2168    4.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5147   -0.4727    5.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4117    1.0896    6.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6454   -0.3627    8.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7582   -0.8904    6.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8725    2.0281    7.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0640   -0.5496    7.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3779    1.0840   10.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0903    2.6284    9.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3282    2.9790    2.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1905    0.9218    0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3013   -0.7693    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9866   -0.0069    2.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0231    1.0608    0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3543    2.6988    1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2444    3.2266   -1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0664    4.9549   -2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6072    4.0260   -2.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2040    4.6324   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821    0.2021    4.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982    0.8117    2.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241    0.4093    0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857    0.0930    0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745   -3.2685    2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3170   -1.4611    3.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2728   -0.4724    2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8782   -2.0091    3.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1096    3.1576    1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240   -6.8465    1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 23 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 45 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 64 66  1  0
 66 67  2  0
 66 68  1  0
 63 69  1  0
 69 70  1  0
 70 71  2  0
 70 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  2  0
 74 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 78 80  2  0
 76 81  1  0
 81 82  1  0
 82 83  2  0
 82 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  2  0
 86 88  1  0
 88 89  1  0
 89 90  1  0
 89 91  1  0
 91 92  2  0
 91 93  1  0
 88 94  1  0
 94 95  1  0
 95 96  2  0
 95 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  2  0
103105  1  0
105106  1  0
106107  1  0
107108  1  0
108109  1  0
108110  2  0
105111  1  0
111112  1  0
112113  2  0
112114  1  0
114115  1  0
115116  1  0
116117  1  0
117118  1  0
118119  1  0
119120  2  0
119121  1  0
114122  1  0
122123  1  0
123124  2  0
123125  1  0
125126  1  0
125127  1  0
127128  1  0
128129  1  0
129130  1  0
101131  1  0
131132  2  0
131133  1  0
133134  1  0
134135  1  0
135136  1  0
136137  1  0
137138  1  0
134139  1  0
139140  2  0
139141  1  0
 97142  1  0
142143  1  0
143144  2  0
143  4  1  0
 15 10  1  0
137 19  1  0
 30 25  1  0
 38 34  1  0
 52 47  1  0
141 56  1  0
129 72  1  0
  1145  1  0
  1146  1  0
  1147  1  0
  2148  1  6
  3149  1  0
  3150  1  0
  3151  1  0
  4152  1  1
  5153  1  0
  8154  1  6
  9155  1  0
  9156  1  0
 11157  1  0
 12158  1  0
 13159  1  0
 14160  1  0
 15161  1  0
 16162  1  0
 19163  1  6
 20164  1  0
 23165  1  6
 24166  1  0
 24167  1  0
 26168  1  0
 27169  1  0
 28170  1  0
 29171  1  0
 30172  1  0
 31173  1  0
 34174  1  6
 35175  1  0
 35176  1  0
 36177  1  0
 36178  1  0
 37179  1  0
 37180  1  0
 41181  1  0
 41182  1  0
 42183  1  0
 45184  1  6
 46185  1  0
 46186  1  0
 48187  1  0
 49188  1  0
 50189  1  0
 51190  1  0
 52191  1  0
 53192  1  0
 56193  1  6
 57194  1  0
 57195  1  0
 58196  1  0
 59197  1  0
 59198  1  0
 60199  1  0
 60200  1  0
 61201  1  0
 61202  1  0
 62203  1  0
 62204  1  0
 63205  1  6
 68206  1  0
 69207  1  0
 72208  1  6
 73209  1  0
 76210  1  6
 77211  1  0
 77212  1  0
 79213  1  0
 79214  1  0
 81215  1  0
 84216  1  0
 84217  1  0
 85218  1  0
 88219  1  6
 89220  1  6
 90221  1  0
 93222  1  0
 94223  1  0
 97224  1  6
 98225  1  0
 98226  1  0
100227  1  0
100228  1  0
101229  1  1
102230  1  0
105231  1  1
106232  1  0
106233  1  0
107234  1  0
107235  1  0
109236  1  0
109237  1  0
111238  1  0
114239  1  1
115240  1  0
115241  1  0
116242  1  0
116243  1  0
117244  1  0
117245  1  0
118246  1  0
120247  1  0
121248  1  0
121249  1  0
122250  1  0
125251  1  6
126252  1  0
126253  1  0
127254  1  0
127255  1  0
129256  1  1
130257  1  0
130258  1  0
130259  1  0
133260  1  0
134261  1  1
135262  1  0
135263  1  0
137264  1  1
138265  1  0
138266  1  0
138267  1  0
141268  1  0
142269  1  0
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       1.633  -6.339   2.247  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.405  -5.935   0.964  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.847  -6.362   1.351  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.928  -6.725  -0.199  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.476  -6.456  -1.492  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.842  -5.344  -2.213  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.950  -5.008  -3.129  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.979  -4.418  -2.240  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -4.965  -2.024  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.660  -5.983  -3.090  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.407  -7.332  -2.930  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.693  -8.256  -3.910  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.247  -7.858  -5.101  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.512  -6.521  -5.292  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.217  -5.617  -4.296  0.00  0.00           C+0
HETATM   16  N   UNK     0       3.647  -3.183  -1.600  0.00  0.00           N+0
HETATM   17  C   UNK     0       4.447  -2.348  -0.779  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.609  -1.151  -1.232  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.093  -2.710   0.508  0.00  0.00           C+0
HETATM   20  N   UNK     0       6.510  -2.487   0.605  0.00  0.00           N+0
HETATM   21  C   UNK     0       7.458  -1.611   0.155  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.188  -2.090  -0.833  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.893  -0.245   0.492  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.451  -0.152   1.924  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.616  -1.036   2.129  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.503  -2.325   2.612  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.597  -3.149   2.795  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.874  -2.686   2.488  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.019  -1.414   2.009  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.908  -0.613   1.837  0.00  0.00           C+0
HETATM   31  N   UNK     0       6.977   0.822   0.318  0.00  0.00           N+0
HETATM   32  C   UNK     0       7.153   2.180  -0.002  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.922   3.033   0.942  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.564   2.799  -1.274  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.641   2.106  -2.030  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.902   2.532  -1.372  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.612   3.949  -0.929  0.00  0.00           C+0
HETATM   38  N   UNK     0       8.147   4.105  -1.030  0.00  0.00           N+0
HETATM   39  C   UNK     0       7.430   5.320  -0.915  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.011   6.393  -0.533  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.987   5.331  -1.248  0.00  0.00           C+0
HETATM   42  N   UNK     0       5.425   6.660  -1.383  0.00  0.00           N+0
HETATM   43  C   UNK     0       4.130   7.062  -1.062  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.879   8.315  -1.149  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.989   6.212  -0.626  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.744   6.417   0.821  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.410   7.835   1.063  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.097   8.206   0.911  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.672   9.497   1.133  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.600  10.454   1.524  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.914  10.075   1.675  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.327   8.784   1.449  0.00  0.00           C+0
HETATM   53  N   UNK     0       3.126   4.837  -1.057  0.00  0.00           N+0
HETATM   54  C   UNK     0       2.740   3.636  -0.450  0.00  0.00           C+0
HETATM   55  O   UNK     0       3.699   2.879  -0.056  0.00  0.00           O+0
HETATM   56  C   UNK     0       1.403   3.082  -0.185  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.300   3.945  -0.820  0.00  0.00           C+0
HETATM   58  N   UNK     0       0.659   4.400  -2.120  0.00  0.00           N+0
HETATM   59  C   UNK     0      -0.188   3.754  -3.137  0.00  0.00           C+0
HETATM   60  C   UNK     0      -1.361   4.644  -3.522  0.00  0.00           C+0
HETATM   61  C   UNK     0      -2.611   3.862  -3.740  0.00  0.00           C+0
HETATM   62  C   UNK     0      -3.681   4.744  -4.353  0.00  0.00           C+0
HETATM   63  C   UNK     0      -4.898   3.895  -4.724  0.00  0.00           C+0
HETATM   64  C   UNK     0      -4.736   3.483  -6.133  0.00  0.00           C+0
HETATM   65  O   UNK     0      -4.622   2.284  -6.436  0.00  0.00           O+0
HETATM   66  C   UNK     0      -4.707   4.487  -7.220  0.00  0.00           C+0
HETATM   67  O   UNK     0      -4.823   5.711  -6.956  0.00  0.00           O+0
HETATM   68  O   UNK     0      -4.551   4.098  -8.537  0.00  0.00           O+0
HETATM   69  N   UNK     0      -4.926   2.743  -3.835  0.00  0.00           N+0
HETATM   70  C   UNK     0      -5.922   2.462  -2.895  0.00  0.00           C+0
HETATM   71  O   UNK     0      -5.526   2.139  -1.715  0.00  0.00           O+0
HETATM   72  C   UNK     0      -7.367   2.500  -3.125  0.00  0.00           C+0
HETATM   73  N   UNK     0      -7.974   1.239  -3.466  0.00  0.00           N+0
HETATM   74  C   UNK     0      -7.395  -0.035  -3.483  0.00  0.00           C+0
HETATM   75  O   UNK     0      -7.983  -0.976  -2.834  0.00  0.00           O+0
HETATM   76  C   UNK     0      -6.155  -0.466  -4.168  0.00  0.00           C+0
HETATM   77  C   UNK     0      -6.601  -1.598  -5.109  0.00  0.00           C+0
HETATM   78  C   UNK     0      -7.610  -1.018  -6.056  0.00  0.00           C+0
HETATM   79  N   UNK     0      -8.232  -1.792  -7.057  0.00  0.00           N+0
HETATM   80  O   UNK     0      -7.912   0.193  -5.955  0.00  0.00           O+0
HETATM   81  N   UNK     0      -5.225  -0.943  -3.168  0.00  0.00           N+0
HETATM   82  C   UNK     0      -4.195  -1.867  -3.315  0.00  0.00           C+0
HETATM   83  O   UNK     0      -4.121  -2.783  -2.423  0.00  0.00           O+0
HETATM   84  C   UNK     0      -3.175  -1.912  -4.389  0.00  0.00           C+0
HETATM   85  N   UNK     0      -3.113  -3.231  -4.954  0.00  0.00           N+0
HETATM   86  C   UNK     0      -2.180  -4.250  -4.878  0.00  0.00           C+0
HETATM   87  O   UNK     0      -1.784  -4.696  -6.040  0.00  0.00           O+0
HETATM   88  C   UNK     0      -1.540  -4.941  -3.749  0.00  0.00           C+0
HETATM   89  C   UNK     0      -2.228  -6.249  -3.573  0.00  0.00           C+0
HETATM   90  O   UNK     0      -1.513  -7.138  -2.770  0.00  0.00           O+0
HETATM   91  C   UNK     0      -3.654  -6.228  -3.252  0.00  0.00           C+0
HETATM   92  O   UNK     0      -4.148  -6.961  -2.326  0.00  0.00           O+0
HETATM   93  O   UNK     0      -4.567  -5.433  -3.907  0.00  0.00           O+0
HETATM   94  N   UNK     0      -1.281  -4.151  -2.604  0.00  0.00           N+0
HETATM   95  C   UNK     0      -0.850  -4.458  -1.318  0.00  0.00           C+0
HETATM   96  O   UNK     0       0.243  -3.913  -0.883  0.00  0.00           O+0
HETATM   97  C   UNK     0      -1.449  -5.340  -0.304  0.00  0.00           C+0
HETATM   98  C   UNK     0      -1.841  -4.486   0.928  0.00  0.00           C+0
HETATM   99  S   UNK     0      -0.591  -3.293   1.369  0.00  0.00           S+0
HETATM  100  C   UNK     0      -1.077  -1.577   1.234  0.00  0.00           C+0
HETATM  101  C   UNK     0      -0.892  -0.867   2.552  0.00  0.00           C+0
HETATM  102  N   UNK     0      -1.374   0.502   2.492  0.00  0.00           N+0
HETATM  103  C   UNK     0      -1.755   1.251   3.643  0.00  0.00           C+0
HETATM  104  O   UNK     0      -1.336   2.461   3.683  0.00  0.00           O+0
HETATM  105  C   UNK     0      -2.575   0.747   4.761  0.00  0.00           C+0
HETATM  106  C   UNK     0      -1.759   0.144   5.862  0.00  0.00           C+0
HETATM  107  C   UNK     0      -2.618  -0.365   7.000  0.00  0.00           C+0
HETATM  108  C   UNK     0      -1.763  -0.957   8.079  0.00  0.00           C+0
HETATM  109  N   UNK     0      -2.316  -1.516   9.254  0.00  0.00           N+0
HETATM  110  O   UNK     0      -0.499  -0.976   7.972  0.00  0.00           O+0
HETATM  111  N   UNK     0      -3.662  -0.109   4.331  0.00  0.00           N+0
HETATM  112  C   UNK     0      -4.773   0.297   3.573  0.00  0.00           C+0
HETATM  113  O   UNK     0      -5.090  -0.299   2.480  0.00  0.00           O+0
HETATM  114  C   UNK     0      -5.638   1.428   3.987  0.00  0.00           C+0
HETATM  115  C   UNK     0      -6.731   1.006   4.945  0.00  0.00           C+0
HETATM  116  C   UNK     0      -6.112   0.415   6.221  0.00  0.00           C+0
HETATM  117  C   UNK     0      -7.163  -0.016   7.188  0.00  0.00           C+0
HETATM  118  N   UNK     0      -8.021   1.079   7.603  0.00  0.00           N+0
HETATM  119  C   UNK     0      -9.096   0.878   8.524  0.00  0.00           C+0
HETATM  120  N   UNK     0     -10.048   0.016   8.267  0.00  0.00           N+0
HETATM  121  N   UNK     0      -9.194   1.594   9.748  0.00  0.00           N+0
HETATM  122  N   UNK     0      -6.087   2.247   2.885  0.00  0.00           N+0
HETATM  123  C   UNK     0      -7.273   2.248   2.175  0.00  0.00           C+0
HETATM  124  O   UNK     0      -7.993   3.323   2.252  0.00  0.00           O+0
HETATM  125  C   UNK     0      -7.859   1.192   1.320  0.00  0.00           C+0
HETATM  126  N   UNK     0      -8.162  -0.036   1.981  0.00  0.00           N+0
HETATM  127  C   UNK     0      -9.143   1.661   0.660  0.00  0.00           C+0
HETATM  128  S   UNK     0      -9.061   1.651  -1.139  0.00  0.00           S+0
HETATM  129  C   UNK     0      -8.016   2.945  -1.805  0.00  0.00           C+0
HETATM  130  C   UNK     0      -8.790   4.212  -2.087  0.00  0.00           C+0
HETATM  131  C   UNK     0       0.463  -0.997   3.131  0.00  0.00           C+0
HETATM  132  O   UNK     0       0.688  -2.203   3.550  0.00  0.00           O+0
HETATM  133  N   UNK     0       1.463  -0.054   3.278  0.00  0.00           N+0
HETATM  134  C   UNK     0       2.217   0.694   2.274  0.00  0.00           C+0
HETATM  135  C   UNK     0       2.401  -0.043   0.985  0.00  0.00           C+0
HETATM  136  S   UNK     0       2.611  -1.805   1.254  0.00  0.00           S+0
HETATM  137  C   UNK     0       4.278  -2.320   1.713  0.00  0.00           C+0
HETATM  138  C   UNK     0       4.952  -1.453   2.714  0.00  0.00           C+0
HETATM  139  C   UNK     0       1.759   2.091   2.162  0.00  0.00           C+0
HETATM  140  O   UNK     0       2.071   2.777   3.231  0.00  0.00           O+0
HETATM  141  N   UNK     0       1.081   2.773   1.166  0.00  0.00           N+0
HETATM  142  N   UNK     0      -0.657  -6.429   0.179  0.00  0.00           N+0
HETATM  143  C   UNK     0       0.484  -7.080  -0.202  0.00  0.00           C+0
HETATM  144  O   UNK     0       0.302  -8.295  -0.678  0.00  0.00           O+0
HETATM  145  H   UNK     0       2.217  -5.946   3.133  0.00  0.00           H+0
HETATM  146  H   UNK     0       1.612  -7.415   2.368  0.00  0.00           H+0
HETATM  147  H   UNK     0       0.662  -5.817   2.309  0.00  0.00           H+0
HETATM  148  H   UNK     0       2.278  -4.887   0.829  0.00  0.00           H+0
HETATM  149  H   UNK     0       3.725  -7.283   1.999  0.00  0.00           H+0
HETATM  150  H   UNK     0       4.413  -6.710   0.494  0.00  0.00           H+0
HETATM  151  H   UNK     0       4.260  -5.583   1.974  0.00  0.00           H+0
HETATM  152  H   UNK     0       2.489  -7.761   0.051  0.00  0.00           H+0
HETATM  153  H   UNK     0       2.609  -7.394  -2.068  0.00  0.00           H+0
HETATM  154  H   UNK     0       4.085  -4.053  -3.369  0.00  0.00           H+0
HETATM  155  H   UNK     0       6.063  -4.144  -2.217  0.00  0.00           H+0
HETATM  156  H   UNK     0       5.480  -5.474  -1.090  0.00  0.00           H+0
HETATM  157  H   UNK     0       4.977  -7.677  -2.003  0.00  0.00           H+0
HETATM  158  H   UNK     0       5.489  -9.302  -3.763  0.00  0.00           H+0
HETATM  159  H   UNK     0       6.476  -8.584  -5.898  0.00  0.00           H+0
HETATM  160  H   UNK     0       6.949  -6.228  -6.241  0.00  0.00           H+0
HETATM  161  H   UNK     0       6.425  -4.557  -4.450  0.00  0.00           H+0
HETATM  162  H   UNK     0       2.638  -2.857  -1.808  0.00  0.00           H+0
HETATM  163  H   UNK     0       4.914  -3.858   0.493  0.00  0.00           H+0
HETATM  164  H   UNK     0       6.934  -3.305   1.226  0.00  0.00           H+0
HETATM  165  H   UNK     0       8.809   0.042  -0.096  0.00  0.00           H+0
HETATM  166  H   UNK     0       8.751   0.874   2.157  0.00  0.00           H+0
HETATM  167  H   UNK     0       7.650  -0.428   2.620  0.00  0.00           H+0
HETATM  168  H   UNK     0       8.549  -2.722   2.867  0.00  0.00           H+0
HETATM  169  H   UNK     0      10.527  -4.159   3.171  0.00  0.00           H+0
HETATM  170  H   UNK     0      12.757  -3.293   2.612  0.00  0.00           H+0
HETATM  171  H   UNK     0      13.029  -1.044   1.769  0.00  0.00           H+0
HETATM  172  H   UNK     0      11.071   0.385   1.461  0.00  0.00           H+0
HETATM  173  H   UNK     0       5.954   0.505   0.470  0.00  0.00           H+0
HETATM  174  H   UNK     0       6.663   2.999  -1.929  0.00  0.00           H+0
HETATM  175  H   UNK     0       8.643   2.564  -3.053  0.00  0.00           H+0
HETATM  176  H   UNK     0       8.510   1.034  -2.205  0.00  0.00           H+0
HETATM  177  H   UNK     0      10.138   1.942  -0.477  0.00  0.00           H+0
HETATM  178  H   UNK     0      10.762   2.545  -2.101  0.00  0.00           H+0
HETATM  179  H   UNK     0      10.108   4.646  -1.644  0.00  0.00           H+0
HETATM  180  H   UNK     0       9.993   4.164   0.071  0.00  0.00           H+0
HETATM  181  H   UNK     0       5.945   4.864  -2.277  0.00  0.00           H+0
HETATM  182  H   UNK     0       5.487   4.753  -0.475  0.00  0.00           H+0
HETATM  183  H   UNK     0       6.104   7.382  -1.776  0.00  0.00           H+0
HETATM  184  H   UNK     0       2.077   6.635  -1.178  0.00  0.00           H+0
HETATM  185  H   UNK     0       1.905   5.817   1.229  0.00  0.00           H+0
HETATM  186  H   UNK     0       3.640   6.130   1.415  0.00  0.00           H+0
HETATM  187  H   UNK     0       0.317   7.509   0.609  0.00  0.00           H+0
HETATM  188  H   UNK     0      -0.379   9.792   1.011  0.00  0.00           H+0
HETATM  189  H   UNK     0       1.237  11.465   1.690  0.00  0.00           H+0
HETATM  190  H   UNK     0       3.609  10.870   1.988  0.00  0.00           H+0
HETATM  191  H   UNK     0       4.371   8.521   1.577  0.00  0.00           H+0
HETATM  192  H   UNK     0       3.621   4.804  -2.020  0.00  0.00           H+0
HETATM  193  H   UNK     0       1.341   2.139  -0.823  0.00  0.00           H+0
HETATM  194  H   UNK     0      -0.596   3.281  -0.850  0.00  0.00           H+0
HETATM  195  H   UNK     0       0.115   4.763  -0.096  0.00  0.00           H+0
HETATM  196  H   UNK     0       0.340   5.417  -2.167  0.00  0.00           H+0
HETATM  197  H   UNK     0       0.456   3.602  -4.025  0.00  0.00           H+0
HETATM  198  H   UNK     0      -0.532   2.761  -2.778  0.00  0.00           H+0
HETATM  199  H   UNK     0      -1.496   5.349  -2.652  0.00  0.00           H+0
HETATM  200  H   UNK     0      -1.104   5.276  -4.391  0.00  0.00           H+0
HETATM  201  H   UNK     0      -2.387   3.082  -4.494  0.00  0.00           H+0
HETATM  202  H   UNK     0      -2.970   3.350  -2.829  0.00  0.00           H+0
HETATM  203  H   UNK     0      -3.287   5.176  -5.288  0.00  0.00           H+0
HETATM  204  H   UNK     0      -3.968   5.563  -3.659  0.00  0.00           H+0
HETATM  205  H   UNK     0      -5.793   4.487  -4.548  0.00  0.00           H+0
HETATM  206  H   UNK     0      -5.306   4.092  -9.209  0.00  0.00           H+0
HETATM  207  H   UNK     0      -4.098   2.085  -3.945  0.00  0.00           H+0
HETATM  208  H   UNK     0      -7.568   3.271  -3.914  0.00  0.00           H+0
HETATM  209  H   UNK     0      -9.009   1.324  -3.728  0.00  0.00           H+0
HETATM  210  H   UNK     0      -5.713   0.310  -4.825  0.00  0.00           H+0
HETATM  211  H   UNK     0      -7.106  -2.393  -4.562  0.00  0.00           H+0
HETATM  212  H   UNK     0      -5.762  -1.912  -5.734  0.00  0.00           H+0
HETATM  213  H   UNK     0      -9.248  -1.867  -7.095  0.00  0.00           H+0
HETATM  214  H   UNK     0      -7.638  -2.281  -7.750  0.00  0.00           H+0
HETATM  215  H   UNK     0      -5.356  -0.527  -2.193  0.00  0.00           H+0
HETATM  216  H   UNK     0      -2.214  -1.442  -4.138  0.00  0.00           H+0
HETATM  217  H   UNK     0      -3.577  -1.194  -5.194  0.00  0.00           H+0
HETATM  218  H   UNK     0      -3.984  -3.430  -5.574  0.00  0.00           H+0
HETATM  219  H   UNK     0      -0.509  -5.271  -4.212  0.00  0.00           H+0
HETATM  220  H   UNK     0      -2.174  -6.738  -4.603  0.00  0.00           H+0
HETATM  221  H   UNK     0      -2.087  -7.925  -2.641  0.00  0.00           H+0
HETATM  222  H   UNK     0      -5.553  -5.465  -3.785  0.00  0.00           H+0
HETATM  223  H   UNK     0      -1.436  -3.096  -2.767  0.00  0.00           H+0
HETATM  224  H   UNK     0      -2.451  -5.730  -0.635  0.00  0.00           H+0
HETATM  225  H   UNK     0      -2.091  -5.212   1.729  0.00  0.00           H+0
HETATM  226  H   UNK     0      -2.774  -3.933   0.622  0.00  0.00           H+0
HETATM  227  H   UNK     0      -2.172  -1.540   1.018  0.00  0.00           H+0
HETATM  228  H   UNK     0      -0.598  -1.028   0.423  0.00  0.00           H+0
HETATM  229  H   UNK     0      -1.657  -1.375   3.232  0.00  0.00           H+0
HETATM  230  H   UNK     0      -1.428   0.926   1.528  0.00  0.00           H+0
HETATM  231  H   UNK     0      -3.075   1.647   5.228  0.00  0.00           H+0
HETATM  232  H   UNK     0      -1.198  -0.732   5.484  0.00  0.00           H+0
HETATM  233  H   UNK     0      -1.080   0.899   6.328  0.00  0.00           H+0
HETATM  234  H   UNK     0      -3.231   0.417   7.459  0.00  0.00           H+0
HETATM  235  H   UNK     0      -3.234  -1.234   6.635  0.00  0.00           H+0
HETATM  236  H   UNK     0      -3.278  -1.902   9.239  0.00  0.00           H+0
HETATM  237  H   UNK     0      -1.788  -1.550  10.147  0.00  0.00           H+0
HETATM  238  H   UNK     0      -3.568  -1.133   4.636  0.00  0.00           H+0
HETATM  239  H   UNK     0      -4.952   2.059   4.663  0.00  0.00           H+0
HETATM  240  H   UNK     0      -7.298   1.896   5.285  0.00  0.00           H+0
HETATM  241  H   UNK     0      -7.381   0.217   4.562  0.00  0.00           H+0
HETATM  242  H   UNK     0      -5.515  -0.473   5.875  0.00  0.00           H+0
HETATM  243  H   UNK     0      -5.412   1.090   6.712  0.00  0.00           H+0
HETATM  244  H   UNK     0      -6.645  -0.363   8.110  0.00  0.00           H+0
HETATM  245  H   UNK     0      -7.758  -0.890   6.831  0.00  0.00           H+0
HETATM  246  H   UNK     0      -7.872   2.028   7.243  0.00  0.00           H+0
HETATM  247  H   UNK     0     -10.064  -0.550   7.397  0.00  0.00           H+0
HETATM  248  H   UNK     0      -9.378   1.084  10.639  0.00  0.00           H+0
HETATM  249  H   UNK     0      -9.090   2.628   9.801  0.00  0.00           H+0
HETATM  250  H   UNK     0      -5.328   2.979   2.595  0.00  0.00           H+0
HETATM  251  H   UNK     0      -7.191   0.922   0.451  0.00  0.00           H+0
HETATM  252  H   UNK     0      -8.301  -0.769   1.268  0.00  0.00           H+0
HETATM  253  H   UNK     0      -8.987  -0.007   2.591  0.00  0.00           H+0
HETATM  254  H   UNK     0     -10.023   1.061   0.953  0.00  0.00           H+0
HETATM  255  H   UNK     0      -9.354   2.699   1.002  0.00  0.00           H+0
HETATM  256  H   UNK     0      -7.244   3.227  -1.052  0.00  0.00           H+0
HETATM  257  H   UNK     0      -8.066   4.955  -2.515  0.00  0.00           H+0
HETATM  258  H   UNK     0      -9.607   4.026  -2.802  0.00  0.00           H+0
HETATM  259  H   UNK     0      -9.204   4.632  -1.126  0.00  0.00           H+0
HETATM  260  H   UNK     0       1.782   0.202   4.275  0.00  0.00           H+0
HETATM  261  H   UNK     0       3.298   0.812   2.655  0.00  0.00           H+0
HETATM  262  H   UNK     0       3.224   0.409   0.441  0.00  0.00           H+0
HETATM  263  H   UNK     0       1.486   0.093   0.383  0.00  0.00           H+0
HETATM  264  H   UNK     0       4.074  -3.268   2.336  0.00  0.00           H+0
HETATM  265  H   UNK     0       4.317  -1.461   3.630  0.00  0.00           H+0
HETATM  266  H   UNK     0       5.273  -0.472   2.410  0.00  0.00           H+0
HETATM  267  H   UNK     0       5.878  -2.009   3.036  0.00  0.00           H+0
HETATM  268  H   UNK     0       0.110   3.158   1.479  0.00  0.00           H+0
HETATM  269  H   UNK     0      -1.124  -6.846   1.082  0.00  0.00           H+0
CONECT    1    2  145  146  147                                             
CONECT    2    1    3    4  148                                             
CONECT    3    2  149  150  151                                             
CONECT    4    2    5  143  152                                             
CONECT    5    4    6  153                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   16  154                                             
CONECT    9    8   10  155  156                                             
CONECT   10    9   11   15                                                  
CONECT   11   10   12  157                                                  
CONECT   12   11   13  158                                                  
CONECT   13   12   14  159                                                  
CONECT   14   13   15  160                                                  
CONECT   15   14   10  161                                                  
CONECT   16    8   17  162                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20  137  163                                             
CONECT   20   19   21  164                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   31  165                                             
CONECT   24   23   25  166  167                                             
CONECT   25   24   26   30                                                  
CONECT   26   25   27  168                                                  
CONECT   27   26   28  169                                                  
CONECT   28   27   29  170                                                  
CONECT   29   28   30  171                                                  
CONECT   30   29   25  172                                                  
CONECT   31   23   32  173                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   38  174                                             
CONECT   35   34   36  175  176                                             
CONECT   36   35   37  177  178                                             
CONECT   37   36   38  179  180                                             
CONECT   38   37   39   34                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42  181  182                                             
CONECT   42   41   43  183                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   53  184                                             
CONECT   46   45   47  185  186                                             
CONECT   47   46   48   52                                                  
CONECT   48   47   49  187                                                  
CONECT   49   48   50  188                                                  
CONECT   50   49   51  189                                                  
CONECT   51   50   52  190                                                  
CONECT   52   51   47  191                                                  
CONECT   53   45   54  192                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57  141  193                                             
CONECT   57   56   58  194  195                                             
CONECT   58   57   59  196                                                  
CONECT   59   58   60  197  198                                             
CONECT   60   59   61  199  200                                             
CONECT   61   60   62  201  202                                             
CONECT   62   61   63  203  204                                             
CONECT   63   62   64   69  205                                             
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66  206                                                       
CONECT   69   63   70  207                                                  
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73  129  208                                             
CONECT   73   72   74  209                                                  
CONECT   74   73   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77   81  210                                             
CONECT   77   76   78  211  212                                             
CONECT   78   77   79   80                                                  
CONECT   79   78  213  214                                                  
CONECT   80   78                                                            
CONECT   81   76   82  215                                                  
CONECT   82   81   83   84                                                  
CONECT   83   82                                                            
CONECT   84   82   85  216  217                                             
CONECT   85   84   86  218                                                  
CONECT   86   85   87   88                                                  
CONECT   87   86                                                            
CONECT   88   86   89   94  219                                             
CONECT   89   88   90   91  220                                             
CONECT   90   89  221                                                       
CONECT   91   89   92   93                                                  
CONECT   92   91                                                            
CONECT   93   91  222                                                       
CONECT   94   88   95  223                                                  
CONECT   95   94   96   97                                                  
CONECT   96   95                                                            
CONECT   97   95   98  142  224                                             
CONECT   98   97   99  225  226                                             
CONECT   99   98  100                                                       
CONECT  100   99  101  227  228                                             
CONECT  101  100  102  131  229                                             
CONECT  102  101  103  230                                                  
CONECT  103  102  104  105                                                  
CONECT  104  103                                                            
CONECT  105  103  106  111  231                                             
CONECT  106  105  107  232  233                                             
CONECT  107  106  108  234  235                                             
CONECT  108  107  109  110                                                  
CONECT  109  108  236  237                                                  
CONECT  110  108                                                            
CONECT  111  105  112  238                                                  
CONECT  112  111  113  114                                                  
CONECT  113  112                                                            
CONECT  114  112  115  122  239                                             
CONECT  115  114  116  240  241                                             
CONECT  116  115  117  242  243                                             
CONECT  117  116  118  244  245                                             
CONECT  118  117  119  246                                                  
CONECT  119  118  120  121                                                  
CONECT  120  119  247                                                       
CONECT  121  119  248  249                                                  
CONECT  122  114  123  250                                                  
CONECT  123  122  124  125                                                  
CONECT  124  123                                                            
CONECT  125  123  126  127  251                                             
CONECT  126  125  252  253                                                  
CONECT  127  125  128  254  255                                             
CONECT  128  127  129                                                       
CONECT  129  128  130   72  256                                             
CONECT  130  129  257  258  259                                             
CONECT  131  101  132  133                                                  
CONECT  132  131                                                            
CONECT  133  131  134  260                                                  
CONECT  134  133  135  139  261                                             
CONECT  135  134  136  262  263                                             
CONECT  136  135  137                                                       
CONECT  137  136  138   19  264                                             
CONECT  138  137  265  266  267                                             
CONECT  139  134  140  141                                                  
CONECT  140  139                                                            
CONECT  141  139   56  268                                                  
CONECT  142   97  143  269                                                  
CONECT  143  142  144    4                                                  
CONECT  144  143                                                            
CONECT  145    1                                                            
CONECT  146    1                                                            
CONECT  147    1                                                            
CONECT  148    2                                                            
CONECT  149    3                                                            
CONECT  150    3                                                            
CONECT  151    3                                                            
CONECT  152    4                                                            
CONECT  153    5                                                            
CONECT  154    8                                                            
CONECT  155    9                                                            
CONECT  156    9                                                            
CONECT  157   11                                                            
CONECT  158   12                                                            
CONECT  159   13                                                            
CONECT  160   14                                                            
CONECT  161   15                                                            
CONECT  162   16                                                            
CONECT  163   19                                                            
CONECT  164   20                                                            
CONECT  165   23                                                            
CONECT  166   24                                                            
CONECT  167   24                                                            
CONECT  168   26                                                            
CONECT  169   27                                                            
CONECT  170   28                                                            
CONECT  171   29                                                            
CONECT  172   30                                                            
CONECT  173   31                                                            
CONECT  174   34                                                            
CONECT  175   35                                                            
CONECT  176   35                                                            
CONECT  177   36                                                            
CONECT  178   36                                                            
CONECT  179   37                                                            
CONECT  180   37                                                            
CONECT  181   41                                                            
CONECT  182   41                                                            
CONECT  183   42                                                            
CONECT  184   45                                                            
CONECT  185   46                                                            
CONECT  186   46                                                            
CONECT  187   48                                                            
CONECT  188   49                                                            
CONECT  189   50                                                            
CONECT  190   51                                                            
CONECT  191   52                                                            
CONECT  192   53                                                            
CONECT  193   56                                                            
CONECT  194   57                                                            
CONECT  195   57                                                            
CONECT  196   58                                                            
CONECT  197   59                                                            
CONECT  198   59                                                            
CONECT  199   60                                                            
CONECT  200   60                                                            
CONECT  201   61                                                            
CONECT  202   61                                                            
CONECT  203   62                                                            
CONECT  204   62                                                            
CONECT  205   63                                                            
CONECT  206   68                                                            
CONECT  207   69                                                            
CONECT  208   72                                                            
CONECT  209   73                                                            
CONECT  210   76                                                            
CONECT  211   77                                                            
CONECT  212   77                                                            
CONECT  213   79                                                            
CONECT  214   79                                                            
CONECT  215   81                                                            
CONECT  216   84                                                            
CONECT  217   84                                                            
CONECT  218   85                                                            
CONECT  219   88                                                            
CONECT  220   89                                                            
CONECT  221   90                                                            
CONECT  222   93                                                            
CONECT  223   94                                                            
CONECT  224   97                                                            
CONECT  225   98                                                            
CONECT  226   98                                                            
CONECT  227  100                                                            
CONECT  228  100                                                            
CONECT  229  101                                                            
CONECT  230  102                                                            
CONECT  231  105                                                            
CONECT  232  106                                                            
CONECT  233  106                                                            
CONECT  234  107                                                            
CONECT  235  107                                                            
CONECT  236  109                                                            
CONECT  237  109                                                            
CONECT  238  111                                                            
CONECT  239  114                                                            
CONECT  240  115                                                            
CONECT  241  115                                                            
CONECT  242  116                                                            
CONECT  243  116                                                            
CONECT  244  117                                                            
CONECT  245  117                                                            
CONECT  246  118                                                            
CONECT  247  120                                                            
CONECT  248  121                                                            
CONECT  249  121                                                            
CONECT  250  122                                                            
CONECT  251  125                                                            
CONECT  252  126                                                            
CONECT  253  126                                                            
CONECT  254  127                                                            
CONECT  255  127                                                            
CONECT  256  129                                                            
CONECT  257  130                                                            
CONECT  258  130                                                            
CONECT  259  130                                                            
CONECT  260  133                                                            
CONECT  261  134                                                            
CONECT  262  135                                                            
CONECT  263  135                                                            
CONECT  264  137                                                            
CONECT  265  138                                                            
CONECT  266  138                                                            
CONECT  267  138                                                            
CONECT  268  141                                                            
CONECT  269  142                                                            
MASTER        0    0    0    0    0    0    0    0  269    0  552    0
END

RDKit          3D

269276  0  0  0  0  0  0  0  0999 V2000
    1.6332   -6.3390    2.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048   -5.9350    0.9635 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8470   -6.3618    1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9276   -6.7254   -0.1994 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4761   -6.4561   -1.4921 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420   -5.3444   -2.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502   -5.0081   -3.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787   -4.4185   -2.2401 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3355   -4.9645   -2.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6599   -5.9827   -3.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4073   -7.3322   -2.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6927   -8.2562   -3.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2474   -7.8583   -5.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5116   -6.5207   -5.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2169   -5.6167   -4.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474   -3.1826   -1.5999 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474   -2.3478   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6086   -1.1506   -1.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0932   -2.7099    0.5079 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5095   -2.4866    0.6052 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4582   -1.6110    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1879   -2.0896   -0.8329 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8930   -0.2453    0.4920 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4509   -0.1524    1.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6162   -1.0355    2.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5027   -2.3246    2.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5967   -3.1492    2.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8740   -2.6859    2.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0187   -1.4138    2.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9081   -0.6128    1.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9774    0.8218    0.3180 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1528    2.1798   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9222    3.0327    0.9422 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5640    2.7987   -1.2738 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6414    2.1059   -2.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9018    2.5316   -1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6117    3.9486   -0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    4.1048   -1.0304 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4304    5.3197   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0106    6.3930   -0.5325 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868    5.3312   -1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4252    6.6601   -1.3834 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    7.0619   -1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792    8.3145   -1.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889    6.2117   -0.6262 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7442    6.4166    0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4097    7.8355    1.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973    8.2064    0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723    9.4969    1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002   10.4544    1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9135   10.0749    1.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270    8.7838    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264    4.8366   -1.0566 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7398    3.6365   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991    2.8787   -0.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035    3.0821   -0.1853 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3003    3.9447   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590    4.3998   -2.1200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880    3.7543   -3.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3606    4.6442   -3.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6109    3.8619   -3.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6814    4.7438   -4.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8984    3.8950   -4.7238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7361    3.4835   -6.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6224    2.2842   -6.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7066    4.4867   -7.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8226    5.7109   -6.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5508    4.0985   -8.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9260    2.7434   -3.8351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9223    2.4622   -2.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5256    2.1393   -1.7147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3667    2.5002   -3.1249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9741    1.2391   -3.4656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3946   -0.0353   -3.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9830   -0.9764   -2.8342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1549   -0.4657   -4.1683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6014   -1.5977   -5.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6102   -1.0185   -6.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2324   -1.7921   -7.0573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9122    0.1925   -5.9549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2249   -0.9426   -3.1678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1954   -1.8668   -3.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1211   -2.7834   -2.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1747   -1.9121   -4.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1132   -3.2305   -4.9542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804   -4.2501   -4.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837   -4.6958   -6.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -4.9408   -3.7493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2278   -6.2493   -3.5733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5126   -7.1380   -2.7699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6537   -6.2282   -3.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476   -6.9610   -2.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670   -5.4330   -3.9068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806   -4.1509   -2.6040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497   -4.4577   -1.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425   -3.9132   -0.8832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491   -5.3404   -0.3035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8414   -4.4856    0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913   -3.2928    1.3694 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774   -1.5768    1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924   -0.8667    2.5521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3739    0.5019    2.4919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7554    1.2512    3.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359    2.4610    3.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748    0.7471    4.7609 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7587    0.1439    5.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176   -0.3651    6.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629   -0.9570    8.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3158   -1.5163    9.2540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991   -0.9760    7.9717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6620   -0.1093    4.3310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7729    0.2970    3.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0902   -0.2989    2.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6381    1.4283    3.9871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7306    1.0061    4.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1121    0.4150    6.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1630   -0.0158    7.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0206    1.0786    7.6027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0961    0.8782    8.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0478    0.0164    8.2666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1938    1.5940    9.7478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0869    2.2468    2.8849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2733    2.2480    2.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9927    3.3230    2.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8594    1.1920    1.3201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1615   -0.0357    1.9808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1435    1.6606    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0607    1.6510   -1.1391 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0160    2.9451   -1.8054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7898    4.2118   -2.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4631   -0.9966    3.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878   -2.2026    3.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630   -0.0537    3.2777 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173    0.6936    2.2740 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4009   -0.0427    0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110   -1.8054    1.2535 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2776   -2.3196    1.7131 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9515   -1.4528    2.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586    2.0906    2.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708    2.7767    3.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810    2.7735    1.1663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566   -6.4288    0.1786 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4835   -7.0795   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -8.2948   -0.6781 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172   -5.9464    3.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116   -7.4151    2.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619   -5.8170    2.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777   -4.8872    0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7251   -7.2826    1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4126   -6.7103    0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2602   -5.5831    1.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888   -7.7605    0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092   -7.3938   -2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0854   -4.0531   -3.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630   -4.1436   -2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4802   -5.4742   -1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9768   -7.6769   -2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4890   -9.3020   -3.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4757   -8.5839   -5.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9490   -6.2283   -6.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4251   -4.5569   -4.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6376   -2.8567   -1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9137   -3.8585    0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9339   -3.3052    1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8091    0.0424   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7510    0.8740    2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6496   -0.4280    2.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5493   -2.7221    2.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5265   -4.1587    3.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7572   -3.2931    2.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0288   -1.0435    1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0706    0.3848    1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9535    0.5049    0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6633    2.9987   -1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6426    2.5641   -3.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5104    1.0338   -2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1384    1.9425   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    2.5446   -2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1085    4.6459   -1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9934    4.1644    0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9451    4.8642   -2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4872    4.7534   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    7.3822   -1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0771    6.6354   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    5.8170    1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6400    6.1301    1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168    7.5089    0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785    9.7920    1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370   11.4646    1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6090   10.8704    1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3714    8.5205    1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212    4.8036   -2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3414    2.1385   -0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5959    3.2814   -0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148    4.7631   -0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3397    5.4167   -2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557    3.6020   -4.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5320    2.7614   -2.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960    5.3492   -2.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038    5.2763   -4.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3867    3.0820   -4.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698    3.3504   -2.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868    5.1761   -5.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682    5.5626   -3.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7933    4.4870   -4.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3063    4.0922   -9.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0977    2.0848   -3.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5679    3.2705   -3.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0086    1.3243   -3.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7134    0.3096   -4.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1058   -2.3929   -4.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7616   -1.9121   -5.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2477   -1.8665   -7.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6384   -2.2814   -7.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3563   -0.5265   -2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2139   -1.4423   -4.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5774   -1.1940   -5.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9843   -3.4304   -5.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091   -5.2714   -4.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737   -6.7378   -4.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0865   -7.9247   -2.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5533   -5.4648   -3.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362   -3.0959   -2.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4514   -5.7303   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0906   -5.2119    1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741   -3.9326    0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1717   -1.5401    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977   -1.0278    0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6566   -1.3748    3.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281    0.9262    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746    1.6465    5.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975   -0.7319    5.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0804    0.8990    6.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2310    0.4174    7.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2340   -1.2335    6.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2778   -1.9023    9.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7877   -1.5500   10.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677   -1.1335    4.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9520    2.0587    4.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2984    1.8962    5.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3811    0.2168    4.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5147   -0.4727    5.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4117    1.0896    6.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6454   -0.3627    8.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7582   -0.8904    6.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8725    2.0281    7.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0640   -0.5496    7.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3779    1.0840   10.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0903    2.6284    9.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3282    2.9790    2.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1905    0.9218    0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3013   -0.7693    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9866   -0.0069    2.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0231    1.0608    0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3543    2.6988    1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2444    3.2266   -1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0664    4.9549   -2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6072    4.0260   -2.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2040    4.6324   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821    0.2021    4.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982    0.8117    2.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241    0.4093    0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857    0.0930    0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745   -3.2685    2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3170   -1.4611    3.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2728   -0.4724    2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8782   -2.0091    3.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1096    3.1576    1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240   -6.8465    1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 23 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 45 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 64 66  1  0
 66 67  2  0
 66 68  1  0
 63 69  1  0
 69 70  1  0
 70 71  2  0
 70 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  2  0
 74 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 78 80  2  0
 76 81  1  0
 81 82  1  0
 82 83  2  0
 82 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  2  0
 86 88  1  0
 88 89  1  0
 89 90  1  0
 89 91  1  0
 91 92  2  0
 91 93  1  0
 88 94  1  0
 94 95  1  0
 95 96  2  0
 95 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  2  0
103105  1  0
105106  1  0
106107  1  0
107108  1  0
108109  1  0
108110  2  0
105111  1  0
111112  1  0
112113  2  0
112114  1  0
114115  1  0
115116  1  0
116117  1  0
117118  1  0
118119  1  0
119120  2  0
119121  1  0
114122  1  0
122123  1  0
123124  2  0
123125  1  0
125126  1  0
125127  1  0
127128  1  0
128129  1  0
129130  1  0
101131  1  0
131132  2  0
131133  1  0
133134  1  0
134135  1  0
135136  1  0
136137  1  0
137138  1  0
134139  1  0
139140  2  0
139141  1  0
 97142  1  0
142143  1  0
143144  2  0
143  4  1  0
 15 10  1  0
137 19  1  0
 30 25  1  0
 38 34  1  0
 52 47  1  0
141 56  1  0
129 72  1  0
  1145  1  0
  1146  1  0
  1147  1  0
  2148  1  6
  3149  1  0
  3150  1  0
  3151  1  0
  4152  1  1
  5153  1  0
  8154  1  6
  9155  1  0
  9156  1  0
 11157  1  0
 12158  1  0
 13159  1  0
 14160  1  0
 15161  1  0
 16162  1  0
 19163  1  6
 20164  1  0
 23165  1  6
 24166  1  0
 24167  1  0
 26168  1  0
 27169  1  0
 28170  1  0
 29171  1  0
 30172  1  0
 31173  1  0
 34174  1  6
 35175  1  0
 35176  1  0
 36177  1  0
 36178  1  0
 37179  1  0
 37180  1  0
 41181  1  0
 41182  1  0
 42183  1  0
 45184  1  6
 46185  1  0
 46186  1  0
 48187  1  0
 49188  1  0
 50189  1  0
 51190  1  0
 52191  1  0
 53192  1  0
 56193  1  6
 57194  1  0
 57195  1  0
 58196  1  0
 59197  1  0
 59198  1  0
 60199  1  0
 60200  1  0
 61201  1  0
 61202  1  0
 62203  1  0
 62204  1  0
 63205  1  6
 68206  1  0
 69207  1  0
 72208  1  6
 73209  1  0
 76210  1  6
 77211  1  0
 77212  1  0
 79213  1  0
 79214  1  0
 81215  1  0
 84216  1  0
 84217  1  0
 85218  1  0
 88219  1  6
 89220  1  6
 90221  1  0
 93222  1  0
 94223  1  0
 97224  1  6
 98225  1  0
 98226  1  0
100227  1  0
100228  1  0
101229  1  1
102230  1  0
105231  1  1
106232  1  0
106233  1  0
107234  1  0
107235  1  0
109236  1  0
109237  1  0
111238  1  0
114239  1  1
115240  1  0
115241  1  0
116242  1  0
116243  1  0
117244  1  0
117245  1  0
118246  1  0
120247  1  0
121248  1  0
121249  1  0
122250  1  0
125251  1  6
126252  1  0
126253  1  0
127254  1  0
127255  1  0
129256  1  1
130257  1  0
130258  1  0
130259  1  0
133260  1  0
134261  1  1
135262  1  0
135263  1  0
137264  1  1
138265  1  0
138266  1  0
138267  1  0
141268  1  0
142269  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value

Source

(2R)-2-[(1S,4S,13S,16S,19R,22S,25S,28R,31S,37S,41R,44R,47S,50S,53R,56R,65S)-44-Amino-4,16,22-tribenzyl-47-(3-carbamimidamidopropyl)-65-(carboxycarbonyl)-2,5,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-heptadecahydroxy-50-[2-(C-hydroxycarbonimidoyl)ethyl]-37-[(C-hydroxycarbonimidoyl)methyl]-41,70-dimethyl-8-oxo-25-(propan-2-yl)-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecaazapentacyclo[38.18.9.3,.3,.0,]triheptaconta-2,5,14,17,20,23,26,29,32,35,38,45,48,51,54,57,66-heptadecaen-31-yl]-2-hydroxyacetate

Generator

Chemical Formula

C₉₀H₁₂₅N₂₅O₂₆S₃

Average Mass

2069.3200 Da

Monoisotopic Mass

2067.83897 Da

IUPAC Name

(2R)-2-[(1S,4S,13S,16S,19R,22S,25S,28R,31S,37S,40R,41R,44R,47S,50S,53R,56R,65S,70R)-44-amino-4,16,22-tribenzyl-47-(3-carbamimidamidopropyl)-50-(2-carbamoylethyl)-37-(carbamoylmethyl)-65-(carboxycarbonyl)-41,70-dimethyl-2,5,8,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-octadecaoxo-25-(propan-2-yl)-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecaazapentacyclo[38.18.9.3^{19,56}.3^{28,53}.0^{9,13}]triheptacontan-31-yl]-2-hydroxyacetic acid

Traditional Name

(R)-[(1S,4S,13S,16S,19R,22S,25S,28R,31S,37S,40R,41R,44R,47S,50S,53R,56R,65S,70R)-44-amino-4,16,22-tribenzyl-47-(3-carbamimidamidopropyl)-50-(2-carbamoylethyl)-37-(carbamoylmethyl)-65-(carboxycarbonyl)-25-isopropyl-41,70-dimethyl-2,5,8,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-octadecaoxo-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecaazapentacyclo[38.18.9.3^{19,56}.3^{28,53}.0^{9,13}]triheptacontan-31-yl](hydroxy)acetic acid

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H]2NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H]3CNCCCC[C@H](NC(=O)C4NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CS[C@@H]4C)C(=O)N[C@@H](CSC2C)C(=O)N3)NC1=O)[C@@H](O)C(O)=O)C(=O)C(O)=O

InChI Identifier

InChI=1S/C90H125N25O26S3/c1-43(2)66-85(135)110-59-41-142-40-58-80(130)109-60-42-144-45(4)68(87(137)106-55(76(126)111-66)34-48-22-12-7-13-23-48)112-77(127)54(33-47-20-10-6-11-21-47)105-83(133)61-26-17-31-115(61)65(119)38-99-73(123)53(32-46-18-8-5-9-19-46)104-79(129)57(107-81(60)131)36-96-29-15-14-24-50(70(120)88(138)139)101-86(136)67(113-78(128)56(35-63(93)117)100-64(118)37-98-84(134)69(114-82(59)132)71(121)89(140)141)44(3)143-39-49(91)72(122)102-51(25-16-30-97-90(94)95)74(124)103-52(75(125)108-58)27-28-62(92)116/h5-13,18-23,43-45,49-61,66-69,71,96,121H,14-17,24-42,91H2,1-4H3,(H2,92,116)(H2,93,117)(H,98,134)(H,99,123)(H,100,118)(H,101,136)(H,102,122)(H,103,124)(H,104,129)(H,105,133)(H,106,137)(H,107,131)(H,108,125)(H,109,130)(H,110,135)(H,111,126)(H,112,127)(H,113,128)(H,114,132)(H,138,139)(H,140,141)(H4,94,95,97)/t44-,45?,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,66+,67?,68+,69+,71-/m1/s1

InChI Key

XVMBAMGBVVODFD-CKPAECAUSA-N

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
Streptomyces	NPAtlas	2544544
Streptomyces cinnamoneus	LOTUS Database	35616633

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)	2.54	ChemAxon
pKa (Strongest Basic)	11.82	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	31	ChemAxon
Hydrogen Donor Count	27	ChemAxon
Polar Surface Area	813.04 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	521.76 m³·mol⁻¹	ChemAxon
Polarizability	211.18 Å³	ChemAxon
Number of Rings	8	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

NPA020733

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442955

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588948

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Naruse N, Tenmyo O, Tomita K, Konishi M, Miyaki T, Kawaguchi H, Fukase K, Wakamiya T, Shiba T: Lanthiopeptin, a new peptide antibiotic. Production, isolation and properties of lanthiopeptin. J Antibiot (Tokyo). 1989 Jun;42(6):837-45. doi: 10.7164/antibiotics.42.837. [PubMed:2544544 ]

Showing NP-Card for Lanthiopeptin (NP0013524)

MOL for NP0013524 (Lanthiopeptin)

3D MOL for NP0013524 (Lanthiopeptin)

3D SDF for NP0013524 (Lanthiopeptin)

3D-SDF for NP0013524 (Lanthiopeptin)

PDB for NP0013524 (Lanthiopeptin)

3D PDB for NP0013524 (Lanthiopeptin)

SMILES for NP0013524 (Lanthiopeptin)

INCHI for NP0013524 (Lanthiopeptin)

Structure for NP0013524 (Lanthiopeptin)

3D Structure for NP0013524 (Lanthiopeptin)