NP-MRD: Showing NP-Card for Gymnasterone A (NP0007404)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 04:13:25 UTC

Updated at

2021-07-15 16:57:30 UTC

NP-MRD ID

NP0007404

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Gymnasterone A

Provided By

NPAtlas

Description

Gymnasterone A is found in Gymnascella and Gymnascella dankaliensis. Based on a literature review very few articles have been published on (2E,4E,6R)-N-[(1R,2R,5S,10R,12R,14R,15R,19R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-10-formyl-5,19-dihydroxy-2,15-dimethyl-8-oxopentacyclo[10.5.2.0²,⁷.0⁹,¹⁸.0¹⁵,¹⁹]Nonadeca-6,9(18)-dien-10-yl]-4,6-dimethyldodeca-2,4-dienimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119513D          

118122  0  0  0  0            999 V2000
   11.8053    0.3862    2.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5097   -0.4072    2.3410 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3845    0.4926    1.9292 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6240    1.1226    0.5707 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5081    1.9990    0.1323 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1744    1.4103   -0.0916 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9847    0.4377   -1.2141 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8254   -0.7902   -1.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    0.1034   -1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7981    0.4238   -2.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4507    1.1219   -3.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767    0.0811   -2.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705    0.3574   -3.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403    0.0098   -3.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799    0.3431   -4.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553   -0.6585   -2.2657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702   -1.0302   -2.2350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1394   -1.9068   -3.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2590   -2.1921   -4.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715    0.1488   -2.3509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1739    0.7887   -1.0593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6705    0.8757   -0.8912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9617    0.5654    0.5887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9631    1.5759    1.1121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3167    1.3146    2.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2114    1.5635    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6179    2.6031   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8450    2.6556   -1.2257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5112    3.0280   -2.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7395    3.7800   -0.6888 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0104    3.8784   -1.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0249    5.1039   -0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6242    0.6411    1.2264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2529    2.0870    1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4439   -0.1544    2.4869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6689   -1.6097    2.3180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1675   -2.2505    1.0988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6507   -1.3528    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242   -1.8738   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010   -3.3063   -1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969   -3.8567   -2.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530   -4.1169    0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2162   -5.3943    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760   -6.2526    1.2659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9430   -7.5290    1.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444   -5.5710    2.4957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6003   -4.1769    2.5555 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1147   -3.3214    1.4380 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2399   -2.7380    1.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603    0.1024    0.1565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4088    0.6590    0.4676 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5784   -0.1038    3.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2046    0.4872    1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5200    1.3992    2.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6457   -1.2231    1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2484   -0.8390    3.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4391   -0.0544    1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3057    1.3096    2.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8913    0.3979   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5485    1.7879    0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8884    2.5522   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3541    2.8473    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4274    2.2696   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8592    0.9389    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2899    1.0121   -2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7070   -0.7822   -1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0944   -1.1041   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1583   -1.6511   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0802   -0.4095   -0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3355    0.5731   -3.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8705    2.0830   -2.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941    1.4574   -4.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936   -0.4450   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037    0.8839   -4.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044   -0.9253   -1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314   -2.2828   -3.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    0.8966   -3.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7320   -0.1304   -2.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955    1.8406   -1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1126    0.0993   -1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827    1.8461   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4369   -0.4149    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5172    2.6132    1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2780    0.2089    2.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7303    1.8715    3.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3863    1.5728    2.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8112    0.6670    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9529    3.4827   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3603    1.6966   -1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3125    3.6760   -3.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5822    3.6404   -2.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3801    2.1174   -3.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9689    3.5696    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1012    3.0848   -2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0517    4.8500   -2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8766    3.8975   -0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6323    5.8341   -1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9458    5.5358    0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0017    5.0075   -1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5610    2.7343    0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251    2.1953    1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848    2.4747    2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3494   -0.0222    2.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832    0.2876    3.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3502   -2.1170    3.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8009   -1.7466    2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0194   -2.8944    0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1601   -5.8839   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5936   -6.2926    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927   -8.1319    0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492   -6.1188    3.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -5.4487    2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775   -4.3473    2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2218   -3.7388    3.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651   -1.8945    2.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790   -2.4888    0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8816   -3.5308    2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940    0.1514    1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 23 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 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  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  1  0  0  0
 38 50  1  0  0  0  0
 50 51  1  1  0  0  0
 39 17  1  0  0  0  0
 48 42  1  0  0  0  0
 50 21  1  0  0  0  0
 50 33  1  0  0  0  0
 48 37  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  2 55  1  0  0  0  0
  2 56  1  0  0  0  0
  3 57  1  0  0  0  0
  3 58  1  0  0  0  0
  4 59  1  0  0  0  0
  4 60  1  0  0  0  0
  5 61  1  0  0  0  0
  5 62  1  0  0  0  0
  6 63  1  0  0  0  0
  6 64  1  0  0  0  0
  7 65  1  6  0  0  0
  8 66  1  0  0  0  0
  8 67  1  0  0  0  0
  8 68  1  0  0  0  0
  9 69  1  0  0  0  0
 11 70  1  0  0  0  0
 11 71  1  0  0  0  0
 11 72  1  0  0  0  0
 12 73  1  0  0  0  0
 13 74  1  0  0  0  0
 16 75  1  0  0  0  0
 18 76  1  0  0  0  0
 20 77  1  0  0  0  0
 20 78  1  0  0  0  0
 21 79  1  6  0  0  0
 22 80  1  0  0  0  0
 22 81  1  0  0  0  0
 23 82  1  6  0  0  0
 24 83  1  1  0  0  0
 25 84  1  0  0  0  0
 25 85  1  0  0  0  0
 25 86  1  0  0  0  0
 26 87  1  0  0  0  0
 27 88  1  0  0  0  0
 28 89  1  6  0  0  0
 29 90  1  0  0  0  0
 29 91  1  0  0  0  0
 29 92  1  0  0  0  0
 30 93  1  1  0  0  0
 31 94  1  0  0  0  0
 31 95  1  0  0  0  0
 31 96  1  0  0  0  0
 32 97  1  0  0  0  0
 32 98  1  0  0  0  0
 32 99  1  0  0  0  0
 34100  1  0  0  0  0
 34101  1  0  0  0  0
 34102  1  0  0  0  0
 35103  1  0  0  0  0
 35104  1  0  0  0  0
 36105  1  0  0  0  0
 36106  1  0  0  0  0
 37107  1  6  0  0  0
 43108  1  0  0  0  0
 44109  1  1  0  0  0
 45110  1  0  0  0  0
 46111  1  0  0  0  0
 46112  1  0  0  0  0
 47113  1  0  0  0  0
 47114  1  0  0  0  0
 49115  1  0  0  0  0
 49116  1  0  0  0  0
 49117  1  0  0  0  0
 51118  1  0  0  0  0
M  END

     RDKit          3D

118122  0  0  0  0  0  0  0  0999 V2000
   11.8053    0.3862    2.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5097   -0.4072    2.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3845    0.4926    1.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6240    1.1226    0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5081    1.9990    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1744    1.4103   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9847    0.4377   -1.2141 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8254   -0.7902   -1.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    0.1034   -1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7981    0.4238   -2.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4507    1.1219   -3.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767    0.0811   -2.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705    0.3574   -3.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403    0.0098   -3.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799    0.3431   -4.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553   -0.6585   -2.2657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702   -1.0302   -2.2350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1394   -1.9068   -3.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2590   -2.1921   -4.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715    0.1488   -2.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739    0.7887   -1.0593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6705    0.8757   -0.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9617    0.5654    0.5887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9631    1.5759    1.1121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3167    1.3146    2.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2114    1.5635    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6179    2.6031   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8450    2.6556   -1.2257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5112    3.0280   -2.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7395    3.7800   -0.6888 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0104    3.8784   -1.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0249    5.1039   -0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6242    0.6411    1.2264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2529    2.0870    1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4439   -0.1544    2.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689   -1.6097    2.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675   -2.2505    1.0988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6507   -1.3528    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242   -1.8738   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010   -3.3063   -1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969   -3.8567   -2.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530   -4.1169    0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2162   -5.3943    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760   -6.2526    1.2659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9430   -7.5290    1.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444   -5.5710    2.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003   -4.1769    2.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147   -3.3214    1.4380 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2399   -2.7380    1.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603    0.1024    0.1565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4088    0.6590    0.4676 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5784   -0.1038    3.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2046    0.4872    1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5200    1.3992    2.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6457   -1.2231    1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2484   -0.8390    3.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4391   -0.0544    1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3057    1.3096    2.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8913    0.3979   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5485    1.7879    0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8884    2.5522   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3541    2.8473    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4274    2.2696   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8592    0.9389    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2899    1.0121   -2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7070   -0.7822   -1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0944   -1.1041   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1583   -1.6511   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0802   -0.4095   -0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3355    0.5731   -3.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8705    2.0830   -2.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941    1.4574   -4.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936   -0.4450   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037    0.8839   -4.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044   -0.9253   -1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314   -2.2828   -3.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    0.8966   -3.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7320   -0.1304   -2.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955    1.8406   -1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1126    0.0993   -1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827    1.8461   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4369   -0.4149    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5172    2.6132    1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2780    0.2089    2.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7303    1.8715    3.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3863    1.5728    2.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8112    0.6670    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9529    3.4827   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3603    1.6966   -1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3125    3.6760   -3.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5822    3.6404   -2.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3801    2.1174   -3.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9689    3.5696    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1012    3.0848   -2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0517    4.8500   -2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8766    3.8975   -0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6323    5.8341   -1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9458    5.5358    0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0017    5.0075   -1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5610    2.7343    0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251    2.1953    1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848    2.4747    2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3494   -0.0222    2.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832    0.2876    3.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3502   -2.1170    3.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8009   -1.7466    2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0194   -2.8944    0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1601   -5.8839   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5936   -6.2926    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927   -8.1319    0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492   -6.1188    3.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -5.4487    2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775   -4.3473    2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2218   -3.7388    3.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651   -1.8945    2.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790   -2.4888    0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8816   -3.5308    2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940    0.1514    1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  6
 18 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 23 33  1  0
 33 34  1  1
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  1
 38 50  1  0
 50 51  1  1
 39 17  1  0
 48 42  1  0
 50 21  1  0
 50 33  1  0
 48 37  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  0
  3 58  1  0
  4 59  1  0
  4 60  1  0
  5 61  1  0
  5 62  1  0
  6 63  1  0
  6 64  1  0
  7 65  1  6
  8 66  1  0
  8 67  1  0
  8 68  1  0
  9 69  1  0
 11 70  1  0
 11 71  1  0
 11 72  1  0
 12 73  1  0
 13 74  1  0
 16 75  1  0
 18 76  1  0
 20 77  1  0
 20 78  1  0
 21 79  1  6
 22 80  1  0
 22 81  1  0
 23 82  1  6
 24 83  1  1
 25 84  1  0
 25 85  1  0
 25 86  1  0
 26 87  1  0
 27 88  1  0
 28 89  1  6
 29 90  1  0
 29 91  1  0
 29 92  1  0
 30 93  1  1
 31 94  1  0
 31 95  1  0
 31 96  1  0
 32 97  1  0
 32 98  1  0
 32 99  1  0
 34100  1  0
 34101  1  0
 34102  1  0
 35103  1  0
 35104  1  0
 36105  1  0
 36106  1  0
 37107  1  6
 43108  1  0
 44109  1  1
 45110  1  0
 46111  1  0
 46112  1  0
 47113  1  0
 47114  1  0
 49115  1  0
 49116  1  0
 49117  1  0
 51118  1  0
M  END


  Mrv1652307012119513D          

118122  0  0  0  0            999 V2000
   11.8053    0.3862    2.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5097   -0.4072    2.3410 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3845    0.4926    1.9292 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6240    1.1226    0.5707 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5081    1.9990    0.1323 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1744    1.4103   -0.0916 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9847    0.4377   -1.2141 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8254   -0.7902   -1.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    0.1034   -1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7981    0.4238   -2.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4507    1.1219   -3.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767    0.0811   -2.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705    0.3574   -3.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403    0.0098   -3.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799    0.3431   -4.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553   -0.6585   -2.2657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702   -1.0302   -2.2350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1394   -1.9068   -3.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2590   -2.1921   -4.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715    0.1488   -2.3509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1739    0.7887   -1.0593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6705    0.8757   -0.8912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9617    0.5654    0.5887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9631    1.5759    1.1121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3167    1.3146    2.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2114    1.5635    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6179    2.6031   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8450    2.6556   -1.2257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5112    3.0280   -2.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7395    3.7800   -0.6888 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0104    3.8784   -1.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0249    5.1039   -0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6242    0.6411    1.2264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2529    2.0870    1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4439   -0.1544    2.4869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6689   -1.6097    2.3180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1675   -2.2505    1.0988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6507   -1.3528    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242   -1.8738   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010   -3.3063   -1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969   -3.8567   -2.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530   -4.1169    0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2162   -5.3943    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760   -6.2526    1.2659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9430   -7.5290    1.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444   -5.5710    2.4957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6003   -4.1769    2.5555 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1147   -3.3214    1.4380 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2399   -2.7380    1.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603    0.1024    0.1565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4088    0.6590    0.4676 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5784   -0.1038    3.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2046    0.4872    1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5200    1.3992    2.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6457   -1.2231    1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2484   -0.8390    3.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4391   -0.0544    1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3057    1.3096    2.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8913    0.3979   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5485    1.7879    0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8884    2.5522   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3541    2.8473    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4274    2.2696   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8592    0.9389    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2899    1.0121   -2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7070   -0.7822   -1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0944   -1.1041   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1583   -1.6511   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0802   -0.4095   -0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3355    0.5731   -3.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8705    2.0830   -2.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941    1.4574   -4.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936   -0.4450   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037    0.8839   -4.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044   -0.9253   -1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314   -2.2828   -3.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    0.8966   -3.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7320   -0.1304   -2.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955    1.8406   -1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1126    0.0993   -1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827    1.8461   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4369   -0.4149    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5172    2.6132    1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2780    0.2089    2.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7303    1.8715    3.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3863    1.5728    2.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8112    0.6670    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9529    3.4827   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3603    1.6966   -1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3125    3.6760   -3.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5822    3.6404   -2.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3801    2.1174   -3.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9689    3.5696    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1012    3.0848   -2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0517    4.8500   -2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8766    3.8975   -0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6323    5.8341   -1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9458    5.5358    0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0017    5.0075   -1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5610    2.7343    0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251    2.1953    1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848    2.4747    2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3494   -0.0222    2.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832    0.2876    3.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3502   -2.1170    3.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8009   -1.7466    2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0194   -2.8944    0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1601   -5.8839   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5936   -6.2926    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927   -8.1319    0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492   -6.1188    3.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -5.4487    2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775   -4.3473    2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2218   -3.7388    3.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651   -1.8945    2.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790   -2.4888    0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8816   -3.5308    2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940    0.1514    1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 23 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 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  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  1  0  0  0
 38 50  1  0  0  0  0
 50 51  1  1  0  0  0
 39 17  1  0  0  0  0
 48 42  1  0  0  0  0
 50 21  1  0  0  0  0
 50 33  1  0  0  0  0
 48 37  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  2 55  1  0  0  0  0
  2 56  1  0  0  0  0
  3 57  1  0  0  0  0
  3 58  1  0  0  0  0
  4 59  1  0  0  0  0
  4 60  1  0  0  0  0
  5 61  1  0  0  0  0
  5 62  1  0  0  0  0
  6 63  1  0  0  0  0
  6 64  1  0  0  0  0
  7 65  1  6  0  0  0
  8 66  1  0  0  0  0
  8 67  1  0  0  0  0
  8 68  1  0  0  0  0
  9 69  1  0  0  0  0
 11 70  1  0  0  0  0
 11 71  1  0  0  0  0
 11 72  1  0  0  0  0
 12 73  1  0  0  0  0
 13 74  1  0  0  0  0
 16 75  1  0  0  0  0
 18 76  1  0  0  0  0
 20 77  1  0  0  0  0
 20 78  1  0  0  0  0
 21 79  1  6  0  0  0
 22 80  1  0  0  0  0
 22 81  1  0  0  0  0
 23 82  1  6  0  0  0
 24 83  1  1  0  0  0
 25 84  1  0  0  0  0
 25 85  1  0  0  0  0
 25 86  1  0  0  0  0
 26 87  1  0  0  0  0
 27 88  1  0  0  0  0
 28 89  1  6  0  0  0
 29 90  1  0  0  0  0
 29 91  1  0  0  0  0
 29 92  1  0  0  0  0
 30 93  1  1  0  0  0
 31 94  1  0  0  0  0
 31 95  1  0  0  0  0
 31 96  1  0  0  0  0
 32 97  1  0  0  0  0
 32 98  1  0  0  0  0
 32 99  1  0  0  0  0
 34100  1  0  0  0  0
 34101  1  0  0  0  0
 34102  1  0  0  0  0
 35103  1  0  0  0  0
 35104  1  0  0  0  0
 36105  1  0  0  0  0
 36106  1  0  0  0  0
 37107  1  6  0  0  0
 43108  1  0  0  0  0
 44109  1  1  0  0  0
 45110  1  0  0  0  0
 46111  1  0  0  0  0
 46112  1  0  0  0  0
 47113  1  0  0  0  0
 47114  1  0  0  0  0
 49115  1  0  0  0  0
 49116  1  0  0  0  0
 49117  1  0  0  0  0
 51118  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007404

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])=C2C(=O)C3=C4[C@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]([H])(C([H])([H])[C@]([H])(C([H])([H])[C@]3(N([H])C(=O)C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])C([H])=O)[C@]45O[H])[C@@]([H])(C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H67NO5/c1-10-11-12-13-14-29(4)23-30(5)15-18-38(49)46-44(27-47)26-33-24-36(32(7)17-16-31(6)28(2)3)43(9)22-20-35-39(45(33,43)51)40(44)41(50)37-25-34(48)19-21-42(35,37)8/h15-18,23,25,27-29,31-36,48,51H,10-14,19-22,24,26H2,1-9H3,(H,46,49)/b17-16+,18-15+,30-23+/t29-,31+,32-,33-,34+,35+,36-,42-,43-,44+,45+/m1/s1

> <INCHI_KEY>
TVFMBZOZGJABCW-ITNXSPAMSA-N

> <FORMULA>
C45H67NO5

> <MOLECULAR_WEIGHT>
702.033

> <EXACT_MASS>
701.501924261

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
84.98012098877314

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6R)-N-[(1R,2R,5S,10R,12R,14R,15R,19R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-10-formyl-5,19-dihydroxy-2,15-dimethyl-8-oxopentacyclo[10.5.2.0^{2,7}.0^{9,18}.0^{15,19}]nonadeca-6,9(18)-dien-10-yl]-4,6-dimethyldodeca-2,4-dienamide

> <ALOGPS_LOGP>
6.74

> <JCHEM_LOGP>
8.670785319333335

> <ALOGPS_LOGS>
-6.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.632879492502465

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.735270843663816

> <JCHEM_PKA_STRONGEST_BASIC>
-0.19632132260897894

> <JCHEM_POLAR_SURFACE_AREA>
103.7

> <JCHEM_REFRACTIVITY>
210.9404

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6R)-N-[(1R,2R,5S,10R,12R,14R,15R,19R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-10-formyl-5,19-dihydroxy-2,15-dimethyl-8-oxopentacyclo[10.5.2.0^{2,7}.0^{9,18}.0^{15,19}]nonadeca-6,9(18)-dien-10-yl]-4,6-dimethyldodeca-2,4-dienamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

118122  0  0  0  0  0  0  0  0999 V2000
   11.8053    0.3862    2.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5097   -0.4072    2.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3845    0.4926    1.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6240    1.1226    0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5081    1.9990    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1744    1.4103   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9847    0.4377   -1.2141 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8254   -0.7902   -1.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    0.1034   -1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7981    0.4238   -2.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4507    1.1219   -3.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767    0.0811   -2.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705    0.3574   -3.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403    0.0098   -3.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799    0.3431   -4.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553   -0.6585   -2.2657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702   -1.0302   -2.2350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1394   -1.9068   -3.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2590   -2.1921   -4.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715    0.1488   -2.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739    0.7887   -1.0593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6705    0.8757   -0.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9617    0.5654    0.5887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9631    1.5759    1.1121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3167    1.3146    2.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2114    1.5635    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6179    2.6031   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8450    2.6556   -1.2257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5112    3.0280   -2.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7395    3.7800   -0.6888 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0104    3.8784   -1.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0249    5.1039   -0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6242    0.6411    1.2264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2529    2.0870    1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4439   -0.1544    2.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689   -1.6097    2.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675   -2.2505    1.0988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6507   -1.3528    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242   -1.8738   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010   -3.3063   -1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969   -3.8567   -2.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530   -4.1169    0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2162   -5.3943    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760   -6.2526    1.2659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9430   -7.5290    1.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444   -5.5710    2.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003   -4.1769    2.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147   -3.3214    1.4380 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2399   -2.7380    1.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603    0.1024    0.1565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4088    0.6590    0.4676 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5784   -0.1038    3.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2046    0.4872    1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5200    1.3992    2.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6457   -1.2231    1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2484   -0.8390    3.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4391   -0.0544    1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3057    1.3096    2.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8913    0.3979   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5485    1.7879    0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8884    2.5522   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3541    2.8473    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4274    2.2696   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8592    0.9389    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2899    1.0121   -2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7070   -0.7822   -1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0944   -1.1041   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1583   -1.6511   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0802   -0.4095   -0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3355    0.5731   -3.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8705    2.0830   -2.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941    1.4574   -4.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936   -0.4450   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037    0.8839   -4.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044   -0.9253   -1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314   -2.2828   -3.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    0.8966   -3.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7320   -0.1304   -2.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955    1.8406   -1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1126    0.0993   -1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827    1.8461   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4369   -0.4149    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5172    2.6132    1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2780    0.2089    2.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7303    1.8715    3.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3863    1.5728    2.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8112    0.6670    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9529    3.4827   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3603    1.6966   -1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3125    3.6760   -3.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5822    3.6404   -2.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3801    2.1174   -3.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9689    3.5696    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1012    3.0848   -2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0517    4.8500   -2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8766    3.8975   -0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6323    5.8341   -1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9458    5.5358    0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0017    5.0075   -1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5610    2.7343    0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251    2.1953    1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848    2.4747    2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3494   -0.0222    2.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832    0.2876    3.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3502   -2.1170    3.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8009   -1.7466    2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0194   -2.8944    0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1601   -5.8839   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5936   -6.2926    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927   -8.1319    0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492   -6.1188    3.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -5.4487    2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775   -4.3473    2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2218   -3.7388    3.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651   -1.8945    2.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790   -2.4888    0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8816   -3.5308    2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940    0.1514    1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  6
 18 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 23 33  1  0
 33 34  1  1
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  1
 38 50  1  0
 50 51  1  1
 39 17  1  0
 48 42  1  0
 50 21  1  0
 50 33  1  0
 48 37  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  0
  3 58  1  0
  4 59  1  0
  4 60  1  0
  5 61  1  0
  5 62  1  0
  6 63  1  0
  6 64  1  0
  7 65  1  6
  8 66  1  0
  8 67  1  0
  8 68  1  0
  9 69  1  0
 11 70  1  0
 11 71  1  0
 11 72  1  0
 12 73  1  0
 13 74  1  0
 16 75  1  0
 18 76  1  0
 20 77  1  0
 20 78  1  0
 21 79  1  6
 22 80  1  0
 22 81  1  0
 23 82  1  6
 24 83  1  1
 25 84  1  0
 25 85  1  0
 25 86  1  0
 26 87  1  0
 27 88  1  0
 28 89  1  6
 29 90  1  0
 29 91  1  0
 29 92  1  0
 30 93  1  1
 31 94  1  0
 31 95  1  0
 31 96  1  0
 32 97  1  0
 32 98  1  0
 32 99  1  0
 34100  1  0
 34101  1  0
 34102  1  0
 35103  1  0
 35104  1  0
 36105  1  0
 36106  1  0
 37107  1  6
 43108  1  0
 44109  1  1
 45110  1  0
 46111  1  0
 46112  1  0
 47113  1  0
 47114  1  0
 49115  1  0
 49116  1  0
 49117  1  0
 51118  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      11.805   0.386   2.414  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.510  -0.407   2.341  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.384   0.493   1.929  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.624   1.123   0.571  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.508   1.999   0.132  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.174   1.410  -0.092  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.985   0.438  -1.214  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.825  -0.790  -1.078  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.542   0.103  -1.261  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.798   0.424  -2.307  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.451   1.122  -3.416  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.377   0.081  -2.333  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.571   0.357  -3.320  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.140   0.010  -3.342  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.480   0.343  -4.370  0.00  0.00           O+0
HETATM   16  N   UNK     0       0.555  -0.659  -2.266  0.00  0.00           N+0
HETATM   17  C   UNK     0      -0.870  -1.030  -2.235  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.139  -1.907  -3.400  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.259  -2.192  -4.162  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.772   0.149  -2.351  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.174   0.789  -1.059  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.671   0.876  -0.891  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.962   0.565   0.589  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.963   1.576   1.112  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.317   1.315   2.549  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.211   1.563   0.303  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.618   2.603  -0.402  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.845   2.656  -1.226  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.511   3.028  -2.665  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.739   3.780  -0.689  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.010   3.878  -1.500  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.025   5.104  -0.765  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.624   0.641   1.226  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.253   2.087   1.446  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.444  -0.154   2.487  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.669  -1.610   2.318  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.167  -2.251   1.099  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.651  -1.353   0.072  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.124  -1.874  -1.034  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.801  -3.306  -1.030  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.297  -3.857  -2.056  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.053  -4.117   0.149  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.216  -5.394   0.091  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.476  -6.253   1.266  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.943  -7.529   1.115  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.944  -5.571   2.496  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.600  -4.177   2.555  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.115  -3.321   1.438  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.240  -2.738   1.644  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.660   0.102   0.157  0.00  0.00           C+0
HETATM   51  O   UNK     0      -0.409   0.659   0.468  0.00  0.00           O+0
HETATM   52  H   UNK     0      12.578  -0.104   3.031  0.00  0.00           H+0
HETATM   53  H   UNK     0      12.205   0.487   1.386  0.00  0.00           H+0
HETATM   54  H   UNK     0      11.520   1.399   2.816  0.00  0.00           H+0
HETATM   55  H   UNK     0      10.646  -1.223   1.583  0.00  0.00           H+0
HETATM   56  H   UNK     0      10.248  -0.839   3.325  0.00  0.00           H+0
HETATM   57  H   UNK     0       8.439  -0.054   1.936  0.00  0.00           H+0
HETATM   58  H   UNK     0       9.306   1.310   2.709  0.00  0.00           H+0
HETATM   59  H   UNK     0       9.891   0.398  -0.198  0.00  0.00           H+0
HETATM   60  H   UNK     0      10.549   1.788   0.647  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.888   2.552  -0.780  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.354   2.847   0.875  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.427   2.270  -0.185  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.859   0.939   0.899  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.290   1.012  -2.140  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.707  -0.782  -1.769  0.00  0.00           H+0
HETATM   67  H   UNK     0       8.094  -1.104  -0.072  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.158  -1.651  -1.446  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.080  -0.410  -0.436  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.335   0.573  -3.814  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.870   2.083  -2.984  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.794   1.457  -4.239  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.994  -0.445  -1.447  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.004   0.884  -4.186  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.104  -0.925  -1.429  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.131  -2.283  -3.553  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.307   0.897  -3.023  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.732  -0.130  -2.879  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.796   1.841  -1.052  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.113   0.099  -1.558  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.083   1.846  -1.177  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.437  -0.415   0.611  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.517   2.613   1.101  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.278   0.209   2.771  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.730   1.871   3.285  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.386   1.573   2.765  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.811   0.667   0.291  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.953   3.483  -0.340  0.00  0.00           H+0
HETATM   89  H   UNK     0      -8.360   1.697  -1.192  0.00  0.00           H+0
HETATM   90  H   UNK     0      -8.313   3.676  -3.071  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.582   3.640  -2.639  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.380   2.117  -3.291  0.00  0.00           H+0
HETATM   93  H   UNK     0      -8.969   3.570   0.367  0.00  0.00           H+0
HETATM   94  H   UNK     0     -10.101   3.085  -2.253  0.00  0.00           H+0
HETATM   95  H   UNK     0     -10.052   4.850  -2.069  0.00  0.00           H+0
HETATM   96  H   UNK     0     -10.877   3.898  -0.806  0.00  0.00           H+0
HETATM   97  H   UNK     0      -8.632   5.834  -1.346  0.00  0.00           H+0
HETATM   98  H   UNK     0      -7.946   5.536   0.251  0.00  0.00           H+0
HETATM   99  H   UNK     0      -7.002   5.008  -1.196  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.561   2.734   0.600  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.125   2.195   1.463  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.585   2.475   2.432  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.349  -0.022   2.759  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.983   0.288   3.331  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.350  -2.117   3.268  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.801  -1.747   2.357  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.019  -2.894   0.681  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.160  -5.884  -0.892  0.00  0.00           H+0
HETATM  109  H   UNK     0      -2.594  -6.293   1.391  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.693  -8.132   0.878  0.00  0.00           H+0
HETATM  111  H   UNK     0      -1.249  -6.119   3.387  0.00  0.00           H+0
HETATM  112  H   UNK     0       0.158  -5.449   2.433  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.678  -4.347   2.578  0.00  0.00           H+0
HETATM  114  H   UNK     0      -1.222  -3.739   3.521  0.00  0.00           H+0
HETATM  115  H   UNK     0       0.265  -1.895   2.359  0.00  0.00           H+0
HETATM  116  H   UNK     0       0.679  -2.489   0.664  0.00  0.00           H+0
HETATM  117  H   UNK     0       0.882  -3.531   2.080  0.00  0.00           H+0
HETATM  118  H   UNK     0       0.094   0.151   1.122  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    1    3   55   56                                             
CONECT    3    2    4   57   58                                             
CONECT    4    3    5   59   60                                             
CONECT    5    4    6   61   62                                             
CONECT    6    5    7   63   64                                             
CONECT    7    6    8    9   65                                             
CONECT    8    7   66   67   68                                             
CONECT    9    7   10   69                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   70   71   72                                             
CONECT   12   10   13   73                                                  
CONECT   13   12   14   74                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   75                                                  
CONECT   17   16   18   20   39                                             
CONECT   18   17   19   76                                                  
CONECT   19   18                                                            
CONECT   20   17   21   77   78                                             
CONECT   21   20   22   50   79                                             
CONECT   22   21   23   80   81                                             
CONECT   23   22   24   33   82                                             
CONECT   24   23   25   26   83                                             
CONECT   25   24   84   85   86                                             
CONECT   26   24   27   87                                                  
CONECT   27   26   28   88                                                  
CONECT   28   27   29   30   89                                             
CONECT   29   28   90   91   92                                             
CONECT   30   28   31   32   93                                             
CONECT   31   30   94   95   96                                             
CONECT   32   30   97   98   99                                             
CONECT   33   23   34   35   50                                             
CONECT   34   33  100  101  102                                             
CONECT   35   33   36  103  104                                             
CONECT   36   35   37  105  106                                             
CONECT   37   36   38   48  107                                             
CONECT   38   37   39   50                                                  
CONECT   39   38   40   17                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   48                                                  
CONECT   43   42   44  108                                                  
CONECT   44   43   45   46  109                                             
CONECT   45   44  110                                                       
CONECT   46   44   47  111  112                                             
CONECT   47   46   48  113  114                                             
CONECT   48   47   49   42   37                                             
CONECT   49   48  115  116  117                                             
CONECT   50   38   51   21   33                                             
CONECT   51   50  118                                                       
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    2                                                            
CONECT   56    2                                                            
CONECT   57    3                                                            
CONECT   58    3                                                            
CONECT   59    4                                                            
CONECT   60    4                                                            
CONECT   61    5                                                            
CONECT   62    5                                                            
CONECT   63    6                                                            
CONECT   64    6                                                            
CONECT   65    7                                                            
CONECT   66    8                                                            
CONECT   67    8                                                            
CONECT   68    8                                                            
CONECT   69    9                                                            
CONECT   70   11                                                            
CONECT   71   11                                                            
CONECT   72   11                                                            
CONECT   73   12                                                            
CONECT   74   13                                                            
CONECT   75   16                                                            
CONECT   76   18                                                            
CONECT   77   20                                                            
CONECT   78   20                                                            
CONECT   79   21                                                            
CONECT   80   22                                                            
CONECT   81   22                                                            
CONECT   82   23                                                            
CONECT   83   24                                                            
CONECT   84   25                                                            
CONECT   85   25                                                            
CONECT   86   25                                                            
CONECT   87   26                                                            
CONECT   88   27                                                            
CONECT   89   28                                                            
CONECT   90   29                                                            
CONECT   91   29                                                            
CONECT   92   29                                                            
CONECT   93   30                                                            
CONECT   94   31                                                            
CONECT   95   31                                                            
CONECT   96   31                                                            
CONECT   97   32                                                            
CONECT   98   32                                                            
CONECT   99   32                                                            
CONECT  100   34                                                            
CONECT  101   34                                                            
CONECT  102   34                                                            
CONECT  103   35                                                            
CONECT  104   35                                                            
CONECT  105   36                                                            
CONECT  106   36                                                            
CONECT  107   37                                                            
CONECT  108   43                                                            
CONECT  109   44                                                            
CONECT  110   45                                                            
CONECT  111   46                                                            
CONECT  112   46                                                            
CONECT  113   47                                                            
CONECT  114   47                                                            
CONECT  115   49                                                            
CONECT  116   49                                                            
CONECT  117   49                                                            
CONECT  118   51                                                            
MASTER        0    0    0    0    0    0    0    0  118    0  244    0
END

RDKit          3D

118122  0  0  0  0  0  0  0  0999 V2000
   11.8053    0.3862    2.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5097   -0.4072    2.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3845    0.4926    1.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6240    1.1226    0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5081    1.9990    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1744    1.4103   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9847    0.4377   -1.2141 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8254   -0.7902   -1.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    0.1034   -1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7981    0.4238   -2.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4507    1.1219   -3.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767    0.0811   -2.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705    0.3574   -3.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403    0.0098   -3.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799    0.3431   -4.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553   -0.6585   -2.2657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702   -1.0302   -2.2350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1394   -1.9068   -3.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2590   -2.1921   -4.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715    0.1488   -2.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739    0.7887   -1.0593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6705    0.8757   -0.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9617    0.5654    0.5887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9631    1.5759    1.1121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3167    1.3146    2.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2114    1.5635    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6179    2.6031   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8450    2.6556   -1.2257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5112    3.0280   -2.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7395    3.7800   -0.6888 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0104    3.8784   -1.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0249    5.1039   -0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6242    0.6411    1.2264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2529    2.0870    1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4439   -0.1544    2.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689   -1.6097    2.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675   -2.2505    1.0988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6507   -1.3528    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242   -1.8738   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010   -3.3063   -1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969   -3.8567   -2.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530   -4.1169    0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2162   -5.3943    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760   -6.2526    1.2659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9430   -7.5290    1.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444   -5.5710    2.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003   -4.1769    2.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147   -3.3214    1.4380 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2399   -2.7380    1.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603    0.1024    0.1565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4088    0.6590    0.4676 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5784   -0.1038    3.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2046    0.4872    1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5200    1.3992    2.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6457   -1.2231    1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2484   -0.8390    3.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4391   -0.0544    1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3057    1.3096    2.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8913    0.3979   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5485    1.7879    0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8884    2.5522   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3541    2.8473    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4274    2.2696   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8592    0.9389    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2899    1.0121   -2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7070   -0.7822   -1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0944   -1.1041   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1583   -1.6511   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0802   -0.4095   -0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3355    0.5731   -3.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8705    2.0830   -2.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941    1.4574   -4.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936   -0.4450   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037    0.8839   -4.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044   -0.9253   -1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314   -2.2828   -3.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    0.8966   -3.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7320   -0.1304   -2.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955    1.8406   -1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1126    0.0993   -1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827    1.8461   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4369   -0.4149    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5172    2.6132    1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2780    0.2089    2.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7303    1.8715    3.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3863    1.5728    2.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8112    0.6670    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9529    3.4827   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3603    1.6966   -1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3125    3.6760   -3.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5822    3.6404   -2.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3801    2.1174   -3.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9689    3.5696    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1012    3.0848   -2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0517    4.8500   -2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8766    3.8975   -0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6323    5.8341   -1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9458    5.5358    0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0017    5.0075   -1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5610    2.7343    0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251    2.1953    1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848    2.4747    2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3494   -0.0222    2.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832    0.2876    3.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3502   -2.1170    3.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8009   -1.7466    2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0194   -2.8944    0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1601   -5.8839   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5936   -6.2926    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927   -8.1319    0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492   -6.1188    3.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -5.4487    2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775   -4.3473    2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2218   -3.7388    3.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651   -1.8945    2.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790   -2.4888    0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8816   -3.5308    2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940    0.1514    1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  6
 18 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 23 33  1  0
 33 34  1  1
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  1
 38 50  1  0
 50 51  1  1
 39 17  1  0
 48 42  1  0
 50 21  1  0
 50 33  1  0
 48 37  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  0
  3 58  1  0
  4 59  1  0
  4 60  1  0
  5 61  1  0
  5 62  1  0
  6 63  1  0
  6 64  1  0
  7 65  1  6
  8 66  1  0
  8 67  1  0
  8 68  1  0
  9 69  1  0
 11 70  1  0
 11 71  1  0
 11 72  1  0
 12 73  1  0
 13 74  1  0
 16 75  1  0
 18 76  1  0
 20 77  1  0
 20 78  1  0
 21 79  1  6
 22 80  1  0
 22 81  1  0
 23 82  1  6
 24 83  1  1
 25 84  1  0
 25 85  1  0
 25 86  1  0
 26 87  1  0
 27 88  1  0
 28 89  1  6
 29 90  1  0
 29 91  1  0
 29 92  1  0
 30 93  1  1
 31 94  1  0
 31 95  1  0
 31 96  1  0
 32 97  1  0
 32 98  1  0
 32 99  1  0
 34100  1  0
 34101  1  0
 34102  1  0
 35103  1  0
 35104  1  0
 36105  1  0
 36106  1  0
 37107  1  6
 43108  1  0
 44109  1  1
 45110  1  0
 46111  1  0
 46112  1  0
 47113  1  0
 47114  1  0
 49115  1  0
 49116  1  0
 49117  1  0
 51118  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E,4E,6R)-N-[(1R,2R,5S,10R,12R,14R,15R,19R)-14-[(2R,3E,5R)-5,6-Dimethylhept-3-en-2-yl]-10-formyl-5,19-dihydroxy-2,15-dimethyl-8-oxopentacyclo[10.5.2.0,.0,.0,]nonadeca-6,9(18)-dien-10-yl]-4,6-dimethyldodeca-2,4-dienimidate	Generator

Chemical Formula

C₄₅H₆₇NO₅

Average Mass

702.0330 Da

Monoisotopic Mass

701.50192 Da

IUPAC Name

(2E,4E,6R)-N-[(1R,2R,5S,10R,12R,14R,15R,19R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-10-formyl-5,19-dihydroxy-2,15-dimethyl-8-oxopentacyclo[10.5.2.0^{2,7}.0^{9,18}.0^{15,19}]nonadeca-6,9(18)-dien-10-yl]-4,6-dimethyldodeca-2,4-dienamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCC[C@@H](C)\C=C(/C)\C=C\C(=O)N[C@@]1(C[C@H]2C[C@H]([C@H](C)\C=C\[C@H](C)C(C)C)[C@@]3(C)CC[C@H]4C(=C1C(=O)C1=C[C@@H](O)CC[C@]41C)[C@@]23O)C=O

InChI Identifier

InChI=1S/C45H67NO5/c1-10-11-12-13-14-29(4)23-30(5)15-18-38(49)46-44(27-47)26-33-24-36(32(7)17-16-31(6)28(2)3)43(9)22-20-35-39(45(33,43)51)40(44)41(50)37-25-34(48)19-21-42(35,37)8/h15-18,23,25,27-29,31-36,48,51H,10-14,19-22,24,26H2,1-9H3,(H,46,49)/b17-16+,18-15+,30-23+/t29-,31+,32-,33-,34+,35+,36-,42-,43-,44+,45+/m1/s1

InChI Key

TVFMBZOZGJABCW-ITNXSPAMSA-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
Gymnascella	NPAtlas	17988094
Gymnoascus dankaliensis	Fungi	KNApSAcK

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	6.74	ALOGPS
logP	8.67	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	12.74	ChemAxon
pKa (Strongest Basic)	-0.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	103.7 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	210.94 m³·mol⁻¹	ChemAxon
Polarizability	84.98 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA012681

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23076735

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24179240

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Gymnasterone A (NP0007404)

MOL for NP0007404 (Gymnasterone A)

3D MOL for NP0007404 (Gymnasterone A)

3D SDF for NP0007404 (Gymnasterone A)

3D-SDF for NP0007404 (Gymnasterone A)

PDB for NP0007404 (Gymnasterone A)

3D PDB for NP0007404 (Gymnasterone A)

SMILES for NP0007404 (Gymnasterone A)

INCHI for NP0007404 (Gymnasterone A)

Structure for NP0007404 (Gymnasterone A)

3D Structure for NP0007404 (Gymnasterone A)