NP-MRD: Showing NP-Card for Naphthomycinoside (NP0016482)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 01:26:46 UTC

Updated at

2021-07-15 17:22:50 UTC

NP-MRD ID

NP0016482

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Naphthomycinoside

Provided By

NPAtlas

Description

Naphthomycinoside is found in Streptomyces. Naphthomycinoside was first documented in 2017 (PMID: 28406643). Based on a literature review very few articles have been published on Naphthomycinoside.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107213D          

119121  0  0  0  0            999 V2000
   13.7857    0.0111    3.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9068    1.1313    2.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9683    1.5091    2.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6698    0.9094    1.9133 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0044    0.3309    3.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2798    0.2232    0.6602 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9458   -0.2453    0.8733 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2177    1.0427   -0.5785 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5753    1.6432   -0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7209    0.2583   -1.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5681    0.5422   -2.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1580   -0.3058   -3.4967 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3281   -1.6510   -3.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7910   -0.0770   -4.0130 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6876   -0.3333   -3.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8486   -1.3121   -3.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0694   -2.0979   -4.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7318   -1.6452   -2.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0112   -2.6468   -2.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2983   -0.9576   -1.2858 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8478   -1.3155   -0.9768 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5971   -2.6367   -0.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397   -0.5550   -1.7590 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9916   -0.6920   -3.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912   -1.1301   -1.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -0.4689   -0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249   -1.2074   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884   -0.6754   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8440    0.6905    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.2274    0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1611    0.5796    1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3964   -0.6233    0.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2680    1.3059    1.6813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4834    0.6275    1.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3966    0.5563    0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9118    1.3021   -0.6917 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -9.5930   -0.0907    0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5059   -0.1595   -0.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5909    0.6920   -0.3283 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.5910   -0.0564   -0.9193 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8013    0.2654   -2.2570 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.6189   -0.7387   -3.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3988    1.6654   -2.3714 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.6681    1.6320   -1.8457 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5027    2.6567   -1.6342 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.2468    3.1441   -0.5585 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2472    1.9532   -1.0919 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6904    2.9270   -0.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8958   -0.6895    2.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1103   -1.3585    2.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4229   -1.9527    3.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6428   -2.6028    3.6266 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5783   -1.9235    4.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9595   -2.5705    5.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3658   -1.2630    4.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0442   -0.6589    3.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8341    0.0168    3.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9377    0.0857    4.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2020    1.8666    2.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3931    2.8476    2.1576 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1840    1.4563    3.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5687    0.3969    4.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8431   -0.4365    3.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1120   -0.7963    3.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2653    2.4224    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9938    1.9029    1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3890    0.7117    4.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8980    0.6432    3.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8882   -0.7873    3.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9111   -0.6670    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3756    0.5089    1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    1.9144   -0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3592    1.0945   -0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7372    1.4910   -2.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6140    2.7046   -0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3050   -0.5758   -2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9877    1.3744   -1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8742   -0.1841   -4.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3589   -2.1835   -3.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7266    1.0080   -4.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6034   -0.6201   -4.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5946    0.2629   -2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3372   -2.9562   -4.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8843   -1.4911   -5.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0757   -2.5600   -4.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707    0.1448   -1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9525   -1.2602   -0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078   -0.8743    0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -3.0936   -1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283    0.5187   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6627   -1.6705   -3.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    0.0303   -3.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9466   -0.3226   -3.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -2.1616   -1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442    0.5603   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7600   -2.2691   -0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295   -1.3864    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297    1.2948    0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8266    2.2827    1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1252    2.2945    1.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8858    1.0814    0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8092    0.3068   -2.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6350   -0.2885   -3.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6882   -1.7317   -2.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2001   -0.9442   -4.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4572    2.0126   -3.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8599    2.2680   -1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2344    3.5119   -2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9720    2.7968    0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6013    1.7314   -1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9778    2.8196    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7713   -1.3751    1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9219   -3.0530    4.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9042   -3.6671    5.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0087   -2.3171    6.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3293   -2.2110    6.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7024   -1.2322    5.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9977   -0.2774    5.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6684    0.5890    3.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 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
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 37 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
  2 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
 57 34  1  0  0  0  0
 47 39  1  0  0  0  0
 56 49  1  0  0  0  0
  1 62  1  0  0  0  0
  1 63  1  0  0  0  0
  1 64  1  0  0  0  0
  3 65  1  0  0  0  0
  4 66  1  6  0  0  0
  5 67  1  0  0  0  0
  5 68  1  0  0  0  0
  5 69  1  0  0  0  0
  6 70  1  6  0  0  0
  7 71  1  0  0  0  0
  8 72  1  1  0  0  0
  9 73  1  0  0  0  0
  9 74  1  0  0  0  0
  9 75  1  0  0  0  0
 10 76  1  0  0  0  0
 11 77  1  0  0  0  0
 12 78  1  6  0  0  0
 13 79  1  0  0  0  0
 14 80  1  0  0  0  0
 14 81  1  0  0  0  0
 15 82  1  0  0  0  0
 17 83  1  0  0  0  0
 17 84  1  0  0  0  0
 17 85  1  0  0  0  0
 20 86  1  0  0  0  0
 20 87  1  0  0  0  0
 21 88  1  1  0  0  0
 22 89  1  0  0  0  0
 23 90  1  6  0  0  0
 24 91  1  0  0  0  0
 24 92  1  0  0  0  0
 24 93  1  0  0  0  0
 25 94  1  0  0  0  0
 26 95  1  0  0  0  0
 27 96  1  0  0  0  0
 28 97  1  0  0  0  0
 29 98  1  0  0  0  0
 30 99  1  0  0  0  0
 33100  1  0  0  0  0
 39101  1  1  0  0  0
 41102  1  6  0  0  0
 42103  1  0  0  0  0
 42104  1  0  0  0  0
 42105  1  0  0  0  0
 43106  1  6  0  0  0
 44107  1  0  0  0  0
 45108  1  6  0  0  0
 46109  1  0  0  0  0
 47110  1  6  0  0  0
 48111  1  0  0  0  0
 50112  1  0  0  0  0
 52113  1  0  0  0  0
 54114  1  0  0  0  0
 54115  1  0  0  0  0
 54116  1  0  0  0  0
 55117  1  0  0  0  0
 58118  1  0  0  0  0
 61119  1  0  0  0  0
M  END

     RDKit          3D

119121  0  0  0  0  0  0  0  0999 V2000
   13.7857    0.0111    3.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9068    1.1313    2.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9683    1.5091    2.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6698    0.9094    1.9133 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0044    0.3309    3.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2798    0.2232    0.6602 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9458   -0.2453    0.8733 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2177    1.0427   -0.5785 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5753    1.6432   -0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7209    0.2583   -1.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5681    0.5422   -2.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1580   -0.3058   -3.4967 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3281   -1.6510   -3.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7910   -0.0770   -4.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6876   -0.3333   -3.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8486   -1.3121   -3.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0694   -2.0979   -4.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7318   -1.6452   -2.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0112   -2.6468   -2.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2983   -0.9576   -1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478   -1.3155   -0.9768 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5971   -2.6367   -0.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397   -0.5550   -1.7590 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9916   -0.6920   -3.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912   -1.1301   -1.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -0.4689   -0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249   -1.2074   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884   -0.6754   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8440    0.6905    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.2274    0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1611    0.5796    1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3964   -0.6233    0.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2680    1.3059    1.6813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4834    0.6275    1.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3966    0.5563    0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9118    1.3021   -0.6917 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -9.5930   -0.0907    0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5059   -0.1595   -0.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5909    0.6920   -0.3283 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.5910   -0.0564   -0.9193 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8013    0.2654   -2.2570 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.6189   -0.7387   -3.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3988    1.6654   -2.3714 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.6681    1.6320   -1.8457 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5027    2.6567   -1.6342 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.2468    3.1441   -0.5585 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2472    1.9532   -1.0919 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6904    2.9270   -0.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8958   -0.6895    2.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1103   -1.3585    2.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4229   -1.9527    3.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6428   -2.6028    3.6266 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5783   -1.9235    4.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9595   -2.5705    5.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3658   -1.2630    4.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0442   -0.6589    3.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8341    0.0168    3.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9377    0.0857    4.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2020    1.8666    2.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3931    2.8476    2.1576 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1840    1.4563    3.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5687    0.3969    4.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8431   -0.4365    3.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1120   -0.7963    3.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2653    2.4224    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9938    1.9029    1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3890    0.7117    4.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8980    0.6432    3.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8882   -0.7873    3.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9111   -0.6670    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3756    0.5089    1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    1.9144   -0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3592    1.0945   -0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7372    1.4910   -2.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6140    2.7046   -0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3050   -0.5758   -2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9877    1.3744   -1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8742   -0.1841   -4.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3589   -2.1835   -3.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7266    1.0080   -4.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6034   -0.6201   -4.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5946    0.2629   -2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3372   -2.9562   -4.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8843   -1.4911   -5.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0757   -2.5600   -4.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707    0.1448   -1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9525   -1.2602   -0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078   -0.8743    0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -3.0936   -1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283    0.5187   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6627   -1.6705   -3.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    0.0303   -3.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9466   -0.3226   -3.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -2.1616   -1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442    0.5603   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7600   -2.2691   -0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295   -1.3864    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297    1.2948    0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8266    2.2827    1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1252    2.2945    1.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8858    1.0814    0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8092    0.3068   -2.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6350   -0.2885   -3.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6882   -1.7317   -2.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2001   -0.9442   -4.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4572    2.0126   -3.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8599    2.2680   -1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2344    3.5119   -2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9720    2.7968    0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6013    1.7314   -1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9778    2.8196    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7713   -1.3751    1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9219   -3.0530    4.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9042   -3.6671    5.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0087   -2.3171    6.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3293   -2.2110    6.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7024   -1.2322    5.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9977   -0.2774    5.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6684    0.5890    3.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 37 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
  2 59  1  0
 59 60  2  0
 59 61  1  0
 57 34  1  0
 47 39  1  0
 56 49  1  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  3 65  1  0
  4 66  1  6
  5 67  1  0
  5 68  1  0
  5 69  1  0
  6 70  1  6
  7 71  1  0
  8 72  1  1
  9 73  1  0
  9 74  1  0
  9 75  1  0
 10 76  1  0
 11 77  1  0
 12 78  1  6
 13 79  1  0
 14 80  1  0
 14 81  1  0
 15 82  1  0
 17 83  1  0
 17 84  1  0
 17 85  1  0
 20 86  1  0
 20 87  1  0
 21 88  1  1
 22 89  1  0
 23 90  1  6
 24 91  1  0
 24 92  1  0
 24 93  1  0
 25 94  1  0
 26 95  1  0
 27 96  1  0
 28 97  1  0
 29 98  1  0
 30 99  1  0
 33100  1  0
 39101  1  1
 41102  1  6
 42103  1  0
 42104  1  0
 42105  1  0
 43106  1  6
 44107  1  0
 45108  1  6
 46109  1  0
 47110  1  6
 48111  1  0
 50112  1  0
 52113  1  0
 54114  1  0
 54115  1  0
 54116  1  0
 55117  1  0
 58118  1  0
 61119  1  0
M  END


  Mrv1652307042107213D          

119121  0  0  0  0            999 V2000
   13.7857    0.0111    3.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9068    1.1313    2.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9683    1.5091    2.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6698    0.9094    1.9133 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0044    0.3309    3.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2798    0.2232    0.6602 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9458   -0.2453    0.8733 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2177    1.0427   -0.5785 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5753    1.6432   -0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7209    0.2583   -1.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5681    0.5422   -2.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1580   -0.3058   -3.4967 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3281   -1.6510   -3.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7910   -0.0770   -4.0130 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6876   -0.3333   -3.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8486   -1.3121   -3.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0694   -2.0979   -4.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7318   -1.6452   -2.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0112   -2.6468   -2.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2983   -0.9576   -1.2858 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8478   -1.3155   -0.9768 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5971   -2.6367   -0.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397   -0.5550   -1.7590 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9916   -0.6920   -3.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912   -1.1301   -1.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -0.4689   -0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249   -1.2074   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884   -0.6754   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8440    0.6905    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.2274    0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1611    0.5796    1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3964   -0.6233    0.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2680    1.3059    1.6813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4834    0.6275    1.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3966    0.5563    0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9118    1.3021   -0.6917 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -9.5930   -0.0907    0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5059   -0.1595   -0.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5909    0.6920   -0.3283 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.5910   -0.0564   -0.9193 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8013    0.2654   -2.2570 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.6189   -0.7387   -3.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3988    1.6654   -2.3714 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.6681    1.6320   -1.8457 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5027    2.6567   -1.6342 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.2468    3.1441   -0.5585 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2472    1.9532   -1.0919 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6904    2.9270   -0.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8958   -0.6895    2.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1103   -1.3585    2.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4229   -1.9527    3.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6428   -2.6028    3.6266 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5783   -1.9235    4.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9595   -2.5705    5.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3658   -1.2630    4.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0442   -0.6589    3.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8341    0.0168    3.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9377    0.0857    4.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2020    1.8666    2.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3931    2.8476    2.1576 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1840    1.4563    3.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5687    0.3969    4.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8431   -0.4365    3.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1120   -0.7963    3.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2653    2.4224    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9938    1.9029    1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3890    0.7117    4.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8980    0.6432    3.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8882   -0.7873    3.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9111   -0.6670    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3756    0.5089    1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    1.9144   -0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3592    1.0945   -0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7372    1.4910   -2.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6140    2.7046   -0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3050   -0.5758   -2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9877    1.3744   -1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8742   -0.1841   -4.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3589   -2.1835   -3.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7266    1.0080   -4.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6034   -0.6201   -4.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5946    0.2629   -2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3372   -2.9562   -4.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8843   -1.4911   -5.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0757   -2.5600   -4.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707    0.1448   -1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9525   -1.2602   -0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078   -0.8743    0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -3.0936   -1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283    0.5187   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6627   -1.6705   -3.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    0.0303   -3.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9466   -0.3226   -3.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -2.1616   -1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442    0.5603   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7600   -2.2691   -0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295   -1.3864    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297    1.2948    0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8266    2.2827    1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1252    2.2945    1.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8858    1.0814    0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8092    0.3068   -2.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6350   -0.2885   -3.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6882   -1.7317   -2.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2001   -0.9442   -4.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4572    2.0126   -3.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8599    2.2680   -1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2344    3.5119   -2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9720    2.7968    0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6013    1.7314   -1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9778    2.8196    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7713   -1.3751    1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9219   -3.0530    4.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9042   -3.6671    5.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0087   -2.3171    6.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3293   -2.2110    6.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7024   -1.2322    5.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9977   -0.2774    5.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6684    0.5890    3.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 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
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 37 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
  2 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
 57 34  1  0  0  0  0
 47 39  1  0  0  0  0
 56 49  1  0  0  0  0
  1 62  1  0  0  0  0
  1 63  1  0  0  0  0
  1 64  1  0  0  0  0
  3 65  1  0  0  0  0
  4 66  1  6  0  0  0
  5 67  1  0  0  0  0
  5 68  1  0  0  0  0
  5 69  1  0  0  0  0
  6 70  1  6  0  0  0
  7 71  1  0  0  0  0
  8 72  1  1  0  0  0
  9 73  1  0  0  0  0
  9 74  1  0  0  0  0
  9 75  1  0  0  0  0
 10 76  1  0  0  0  0
 11 77  1  0  0  0  0
 12 78  1  6  0  0  0
 13 79  1  0  0  0  0
 14 80  1  0  0  0  0
 14 81  1  0  0  0  0
 15 82  1  0  0  0  0
 17 83  1  0  0  0  0
 17 84  1  0  0  0  0
 17 85  1  0  0  0  0
 20 86  1  0  0  0  0
 20 87  1  0  0  0  0
 21 88  1  1  0  0  0
 22 89  1  0  0  0  0
 23 90  1  6  0  0  0
 24 91  1  0  0  0  0
 24 92  1  0  0  0  0
 24 93  1  0  0  0  0
 25 94  1  0  0  0  0
 26 95  1  0  0  0  0
 27 96  1  0  0  0  0
 28 97  1  0  0  0  0
 29 98  1  0  0  0  0
 30 99  1  0  0  0  0
 33100  1  0  0  0  0
 39101  1  1  0  0  0
 41102  1  6  0  0  0
 42103  1  0  0  0  0
 42104  1  0  0  0  0
 42105  1  0  0  0  0
 43106  1  6  0  0  0
 44107  1  0  0  0  0
 45108  1  6  0  0  0
 46109  1  0  0  0  0
 47110  1  6  0  0  0
 48111  1  0  0  0  0
 50112  1  0  0  0  0
 52113  1  0  0  0  0
 54114  1  0  0  0  0
 54115  1  0  0  0  0
 54116  1  0  0  0  0
 55117  1  0  0  0  0
 58118  1  0  0  0  0
 61119  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0016482

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C(\[H])=C(/[H])[C@@]([H])(O[H])C([H])([H])C(\[H])=C(\C(=O)C([H])([H])[C@]([H])(O[H])[C@]([H])(C(\[H])=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C(/[H])C(=O)N([H])C1=C(Cl)C(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])=C2C([H])=C(O[H])C(=C([H])C2=C1O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H58ClNO14/c1-22(33(50)21-34(51)23(2)14-16-29(48)17-15-24(3)38(53)26(5)18-27(6)44(58)59)12-10-8-9-11-13-35(52)47-37-36(46)43(31-20-32(49)25(4)19-30(31)40(37)55)61-45-42(57)41(56)39(54)28(7)60-45/h8-15,17-20,22,24,26,28-29,33,38-39,41-42,45,48-50,53-57H,16,21H2,1-7H3,(H,47,52)(H,58,59)/b9-8-,12-10+,13-11-,17-15+,23-14+,27-18+/t22-,24-,26-,28-,29-,33-,38-,39+,41+,42+,45-/m0/s1

> <INCHI_KEY>
VQWNHRGKFQAPGU-SJEHKEGLSA-N

> <FORMULA>
C45H58ClNO14

> <MOLECULAR_WEIGHT>
872.4

> <EXACT_MASS>
871.3545833

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
94.97609737382257

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,5S,6S,7E,9S,11E,15S,16S,17E,19Z,21Z)-22-[(3-chloro-1,6-dihydroxy-7-methyl-4-{[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}naphthalen-2-yl)carbamoyl]-5,9,15-trihydroxy-2,4,6,12,16-pentamethyl-13-oxodocosa-2,7,11,17,19,21-hexaenoic acid

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
5.22387886633333

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.284936350085692

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6121133696480525

> <JCHEM_PKA_STRONGEST_BASIC>
-2.925286174138881

> <JCHEM_POLAR_SURFACE_AREA>
263.77

> <JCHEM_REFRACTIVITY>
236.1735000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,5S,6S,7E,9S,11E,15S,16S,17E,19Z,21Z)-22-[(3-chloro-1,6-dihydroxy-7-methyl-4-{[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}naphthalen-2-yl)carbamoyl]-5,9,15-trihydroxy-2,4,6,12,16-pentamethyl-13-oxodocosa-2,7,11,17,19,21-hexaenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

119121  0  0  0  0  0  0  0  0999 V2000
   13.7857    0.0111    3.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9068    1.1313    2.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9683    1.5091    2.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6698    0.9094    1.9133 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0044    0.3309    3.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2798    0.2232    0.6602 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9458   -0.2453    0.8733 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2177    1.0427   -0.5785 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5753    1.6432   -0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7209    0.2583   -1.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5681    0.5422   -2.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1580   -0.3058   -3.4967 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3281   -1.6510   -3.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7910   -0.0770   -4.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6876   -0.3333   -3.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8486   -1.3121   -3.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0694   -2.0979   -4.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7318   -1.6452   -2.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0112   -2.6468   -2.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2983   -0.9576   -1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478   -1.3155   -0.9768 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5971   -2.6367   -0.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397   -0.5550   -1.7590 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9916   -0.6920   -3.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912   -1.1301   -1.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -0.4689   -0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249   -1.2074   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884   -0.6754   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8440    0.6905    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.2274    0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1611    0.5796    1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3964   -0.6233    0.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2680    1.3059    1.6813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4834    0.6275    1.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3966    0.5563    0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9118    1.3021   -0.6917 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -9.5930   -0.0907    0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5059   -0.1595   -0.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5909    0.6920   -0.3283 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.5910   -0.0564   -0.9193 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8013    0.2654   -2.2570 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.6189   -0.7387   -3.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3988    1.6654   -2.3714 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.6681    1.6320   -1.8457 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5027    2.6567   -1.6342 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.2468    3.1441   -0.5585 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2472    1.9532   -1.0919 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6904    2.9270   -0.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8958   -0.6895    2.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1103   -1.3585    2.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4229   -1.9527    3.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6428   -2.6028    3.6266 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5783   -1.9235    4.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9595   -2.5705    5.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3658   -1.2630    4.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0442   -0.6589    3.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8341    0.0168    3.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9377    0.0857    4.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2020    1.8666    2.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3931    2.8476    2.1576 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1840    1.4563    3.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5687    0.3969    4.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8431   -0.4365    3.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1120   -0.7963    3.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2653    2.4224    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9938    1.9029    1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3890    0.7117    4.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8980    0.6432    3.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8882   -0.7873    3.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9111   -0.6670    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3756    0.5089    1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    1.9144   -0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3592    1.0945   -0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7372    1.4910   -2.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6140    2.7046   -0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3050   -0.5758   -2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9877    1.3744   -1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8742   -0.1841   -4.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3589   -2.1835   -3.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7266    1.0080   -4.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6034   -0.6201   -4.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5946    0.2629   -2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3372   -2.9562   -4.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8843   -1.4911   -5.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0757   -2.5600   -4.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707    0.1448   -1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9525   -1.2602   -0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078   -0.8743    0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -3.0936   -1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283    0.5187   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6627   -1.6705   -3.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    0.0303   -3.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9466   -0.3226   -3.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -2.1616   -1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442    0.5603   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7600   -2.2691   -0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295   -1.3864    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297    1.2948    0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8266    2.2827    1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1252    2.2945    1.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8858    1.0814    0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8092    0.3068   -2.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6350   -0.2885   -3.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6882   -1.7317   -2.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2001   -0.9442   -4.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4572    2.0126   -3.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8599    2.2680   -1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2344    3.5119   -2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9720    2.7968    0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6013    1.7314   -1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9778    2.8196    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7713   -1.3751    1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9219   -3.0530    4.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9042   -3.6671    5.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0087   -2.3171    6.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3293   -2.2110    6.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7024   -1.2322    5.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9977   -0.2774    5.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6684    0.5890    3.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 37 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
  2 59  1  0
 59 60  2  0
 59 61  1  0
 57 34  1  0
 47 39  1  0
 56 49  1  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  3 65  1  0
  4 66  1  6
  5 67  1  0
  5 68  1  0
  5 69  1  0
  6 70  1  6
  7 71  1  0
  8 72  1  1
  9 73  1  0
  9 74  1  0
  9 75  1  0
 10 76  1  0
 11 77  1  0
 12 78  1  6
 13 79  1  0
 14 80  1  0
 14 81  1  0
 15 82  1  0
 17 83  1  0
 17 84  1  0
 17 85  1  0
 20 86  1  0
 20 87  1  0
 21 88  1  1
 22 89  1  0
 23 90  1  6
 24 91  1  0
 24 92  1  0
 24 93  1  0
 25 94  1  0
 26 95  1  0
 27 96  1  0
 28 97  1  0
 29 98  1  0
 30 99  1  0
 33100  1  0
 39101  1  1
 41102  1  6
 42103  1  0
 42104  1  0
 42105  1  0
 43106  1  6
 44107  1  0
 45108  1  6
 46109  1  0
 47110  1  6
 48111  1  0
 50112  1  0
 52113  1  0
 54114  1  0
 54115  1  0
 54116  1  0
 55117  1  0
 58118  1  0
 61119  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      13.786   0.011   3.780  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.907   1.131   2.869  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.968   1.509   2.056  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.670   0.909   1.913  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.004   0.331   3.141  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.280   0.223   0.660  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.946  -0.245   0.873  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.218   1.043  -0.579  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.575   1.643  -0.943  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.721   0.258  -1.728  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.568   0.542  -2.345  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.158  -0.306  -3.497  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.328  -1.651  -3.091  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.791  -0.077  -4.013  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.688  -0.333  -3.027  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.849  -1.312  -3.296  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.069  -2.098  -4.569  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.732  -1.645  -2.498  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.011  -2.647  -2.865  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.298  -0.958  -1.286  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.848  -1.315  -0.977  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.597  -2.637  -0.825  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.840  -0.555  -1.759  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.992  -0.692  -3.276  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.491  -1.130  -1.422  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.495  -0.469  -0.853  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.725  -1.207  -0.619  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.788  -0.675  -0.074  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.844   0.691   0.349  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.908   1.227   0.872  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.161   0.580   1.106  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.396  -0.623   0.838  0.00  0.00           O+0
HETATM   33  N   UNK     0      -6.268   1.306   1.681  0.00  0.00           N+0
HETATM   34  C   UNK     0      -7.483   0.628   1.882  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.397   0.556   0.820  0.00  0.00           C+0
HETATM   36 Cl   UNK     0      -7.912   1.302  -0.692  0.00  0.00          Cl+0
HETATM   37  C   UNK     0      -9.593  -0.091   0.937  0.00  0.00           C+0
HETATM   38  O   UNK     0     -10.506  -0.160  -0.120  0.00  0.00           O+0
HETATM   39  C   UNK     0     -11.591   0.692  -0.328  0.00  0.00           C+0
HETATM   40  O   UNK     0     -12.591  -0.056  -0.919  0.00  0.00           O+0
HETATM   41  C   UNK     0     -12.801   0.265  -2.257  0.00  0.00           C+0
HETATM   42  C   UNK     0     -13.619  -0.739  -3.011  0.00  0.00           C+0
HETATM   43  C   UNK     0     -13.399   1.665  -2.371  0.00  0.00           C+0
HETATM   44  O   UNK     0     -14.668   1.632  -1.846  0.00  0.00           O+0
HETATM   45  C   UNK     0     -12.503   2.657  -1.634  0.00  0.00           C+0
HETATM   46  O   UNK     0     -13.247   3.144  -0.559  0.00  0.00           O+0
HETATM   47  C   UNK     0     -11.247   1.953  -1.092  0.00  0.00           C+0
HETATM   48  O   UNK     0     -10.690   2.927  -0.219  0.00  0.00           O+0
HETATM   49  C   UNK     0      -9.896  -0.690   2.148  0.00  0.00           C+0
HETATM   50  C   UNK     0     -11.110  -1.359   2.314  0.00  0.00           C+0
HETATM   51  C   UNK     0     -11.423  -1.953   3.518  0.00  0.00           C+0
HETATM   52  O   UNK     0     -12.643  -2.603   3.627  0.00  0.00           O+0
HETATM   53  C   UNK     0     -10.578  -1.924   4.600  0.00  0.00           C+0
HETATM   54  C   UNK     0     -10.960  -2.571   5.899  0.00  0.00           C+0
HETATM   55  C   UNK     0      -9.366  -1.263   4.452  0.00  0.00           C+0
HETATM   56  C   UNK     0      -9.044  -0.659   3.236  0.00  0.00           C+0
HETATM   57  C   UNK     0      -7.834   0.017   3.062  0.00  0.00           C+0
HETATM   58  O   UNK     0      -6.938   0.086   4.109  0.00  0.00           O+0
HETATM   59  C   UNK     0      15.202   1.867   2.908  0.00  0.00           C+0
HETATM   60  O   UNK     0      15.393   2.848   2.158  0.00  0.00           O+0
HETATM   61  O   UNK     0      16.184   1.456   3.776  0.00  0.00           O+0
HETATM   62  H   UNK     0      13.569   0.397   4.807  0.00  0.00           H+0
HETATM   63  H   UNK     0      14.843  -0.437   3.937  0.00  0.00           H+0
HETATM   64  H   UNK     0      13.112  -0.796   3.554  0.00  0.00           H+0
HETATM   65  H   UNK     0      13.265   2.422   1.460  0.00  0.00           H+0
HETATM   66  H   UNK     0      10.994   1.903   1.794  0.00  0.00           H+0
HETATM   67  H   UNK     0      11.389   0.712   4.094  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.898   0.643   3.187  0.00  0.00           H+0
HETATM   69  H   UNK     0      10.888  -0.787   3.095  0.00  0.00           H+0
HETATM   70  H   UNK     0      11.911  -0.667   0.418  0.00  0.00           H+0
HETATM   71  H   UNK     0       9.376   0.509   1.139  0.00  0.00           H+0
HETATM   72  H   UNK     0      10.521   1.914  -0.386  0.00  0.00           H+0
HETATM   73  H   UNK     0      13.359   1.095  -0.399  0.00  0.00           H+0
HETATM   74  H   UNK     0      12.737   1.491  -2.050  0.00  0.00           H+0
HETATM   75  H   UNK     0      12.614   2.705  -0.699  0.00  0.00           H+0
HETATM   76  H   UNK     0      11.305  -0.576  -2.083  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.988   1.374  -1.978  0.00  0.00           H+0
HETATM   78  H   UNK     0       9.874  -0.184  -4.351  0.00  0.00           H+0
HETATM   79  H   UNK     0       9.359  -2.184  -3.920  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.727   1.008  -4.307  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.603  -0.620  -4.974  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.595   0.263  -2.138  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.337  -2.956  -4.611  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.884  -1.491  -5.473  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.076  -2.560  -4.566  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.371   0.145  -1.319  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.952  -1.260  -0.424  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.708  -0.874   0.107  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.141  -3.094  -1.571  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.828   0.519  -1.538  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.663  -1.671  -3.625  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.218   0.030  -3.710  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.947  -0.323  -3.637  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.364  -2.162  -1.692  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.344   0.560  -0.596  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.760  -2.269  -0.920  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.630  -1.386   0.023  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.930   1.295   0.220  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.827   2.283   1.165  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.125   2.295   1.923  0.00  0.00           H+0
HETATM  101  H   UNK     0     -11.886   1.081   0.697  0.00  0.00           H+0
HETATM  102  H   UNK     0     -11.809   0.307  -2.752  0.00  0.00           H+0
HETATM  103  H   UNK     0     -14.635  -0.289  -3.208  0.00  0.00           H+0
HETATM  104  H   UNK     0     -13.688  -1.732  -2.531  0.00  0.00           H+0
HETATM  105  H   UNK     0     -13.200  -0.944  -4.041  0.00  0.00           H+0
HETATM  106  H   UNK     0     -13.457   2.013  -3.420  0.00  0.00           H+0
HETATM  107  H   UNK     0     -14.860   2.268  -1.133  0.00  0.00           H+0
HETATM  108  H   UNK     0     -12.234   3.512  -2.259  0.00  0.00           H+0
HETATM  109  H   UNK     0     -12.972   2.797   0.314  0.00  0.00           H+0
HETATM  110  H   UNK     0     -10.601   1.731  -1.943  0.00  0.00           H+0
HETATM  111  H   UNK     0     -10.978   2.820   0.706  0.00  0.00           H+0
HETATM  112  H   UNK     0     -11.771  -1.375   1.439  0.00  0.00           H+0
HETATM  113  H   UNK     0     -12.922  -3.053   4.492  0.00  0.00           H+0
HETATM  114  H   UNK     0     -10.904  -3.667   5.864  0.00  0.00           H+0
HETATM  115  H   UNK     0     -12.009  -2.317   6.184  0.00  0.00           H+0
HETATM  116  H   UNK     0     -10.329  -2.211   6.736  0.00  0.00           H+0
HETATM  117  H   UNK     0      -8.702  -1.232   5.282  0.00  0.00           H+0
HETATM  118  H   UNK     0      -6.998  -0.277   5.017  0.00  0.00           H+0
HETATM  119  H   UNK     0      16.668   0.589   3.604  0.00  0.00           H+0
CONECT    1    2   62   63   64                                             
CONECT    2    1    3   59                                                  
CONECT    3    2    4   65                                                  
CONECT    4    3    5    6   66                                             
CONECT    5    4   67   68   69                                             
CONECT    6    4    7    8   70                                             
CONECT    7    6   71                                                       
CONECT    8    6    9   10   72                                             
CONECT    9    8   73   74   75                                             
CONECT   10    8   11   76                                                  
CONECT   11   10   12   77                                                  
CONECT   12   11   13   14   78                                             
CONECT   13   12   79                                                       
CONECT   14   12   15   80   81                                             
CONECT   15   14   16   82                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   83   84   85                                             
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   86   87                                             
CONECT   21   20   22   23   88                                             
CONECT   22   21   89                                                       
CONECT   23   21   24   25   90                                             
CONECT   24   23   91   92   93                                             
CONECT   25   23   26   94                                                  
CONECT   26   25   27   95                                                  
CONECT   27   26   28   96                                                  
CONECT   28   27   29   97                                                  
CONECT   29   28   30   98                                                  
CONECT   30   29   31   99                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34  100                                                  
CONECT   34   33   35   57                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   49                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   47  101                                             
CONECT   40   39   41                                                       
CONECT   41   40   42   43  102                                             
CONECT   42   41  103  104  105                                             
CONECT   43   41   44   45  106                                             
CONECT   44   43  107                                                       
CONECT   45   43   46   47  108                                             
CONECT   46   45  109                                                       
CONECT   47   45   48   39  110                                             
CONECT   48   47  111                                                       
CONECT   49   37   50   56                                                  
CONECT   50   49   51  112                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51  113                                                       
CONECT   53   51   54   55                                                  
CONECT   54   53  114  115  116                                             
CONECT   55   53   56  117                                                  
CONECT   56   55   57   49                                                  
CONECT   57   56   58   34                                                  
CONECT   58   57  118                                                       
CONECT   59    2   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59  119                                                       
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    3                                                            
CONECT   66    4                                                            
CONECT   67    5                                                            
CONECT   68    5                                                            
CONECT   69    5                                                            
CONECT   70    6                                                            
CONECT   71    7                                                            
CONECT   72    8                                                            
CONECT   73    9                                                            
CONECT   74    9                                                            
CONECT   75    9                                                            
CONECT   76   10                                                            
CONECT   77   11                                                            
CONECT   78   12                                                            
CONECT   79   13                                                            
CONECT   80   14                                                            
CONECT   81   14                                                            
CONECT   82   15                                                            
CONECT   83   17                                                            
CONECT   84   17                                                            
CONECT   85   17                                                            
CONECT   86   20                                                            
CONECT   87   20                                                            
CONECT   88   21                                                            
CONECT   89   22                                                            
CONECT   90   23                                                            
CONECT   91   24                                                            
CONECT   92   24                                                            
CONECT   93   24                                                            
CONECT   94   25                                                            
CONECT   95   26                                                            
CONECT   96   27                                                            
CONECT   97   28                                                            
CONECT   98   29                                                            
CONECT   99   30                                                            
CONECT  100   33                                                            
CONECT  101   39                                                            
CONECT  102   41                                                            
CONECT  103   42                                                            
CONECT  104   42                                                            
CONECT  105   42                                                            
CONECT  106   43                                                            
CONECT  107   44                                                            
CONECT  108   45                                                            
CONECT  109   46                                                            
CONECT  110   47                                                            
CONECT  111   48                                                            
CONECT  112   50                                                            
CONECT  113   52                                                            
CONECT  114   54                                                            
CONECT  115   54                                                            
CONECT  116   54                                                            
CONECT  117   55                                                            
CONECT  118   58                                                            
CONECT  119   61                                                            
MASTER        0    0    0    0    0    0    0    0  119    0  242    0
END

RDKit          3D

119121  0  0  0  0  0  0  0  0999 V2000
   13.7857    0.0111    3.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9068    1.1313    2.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9683    1.5091    2.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6698    0.9094    1.9133 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0044    0.3309    3.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2798    0.2232    0.6602 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9458   -0.2453    0.8733 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2177    1.0427   -0.5785 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5753    1.6432   -0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7209    0.2583   -1.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5681    0.5422   -2.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1580   -0.3058   -3.4967 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3281   -1.6510   -3.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7910   -0.0770   -4.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6876   -0.3333   -3.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8486   -1.3121   -3.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0694   -2.0979   -4.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7318   -1.6452   -2.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0112   -2.6468   -2.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2983   -0.9576   -1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478   -1.3155   -0.9768 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5971   -2.6367   -0.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397   -0.5550   -1.7590 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9916   -0.6920   -3.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912   -1.1301   -1.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -0.4689   -0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249   -1.2074   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884   -0.6754   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8440    0.6905    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.2274    0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1611    0.5796    1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3964   -0.6233    0.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2680    1.3059    1.6813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4834    0.6275    1.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3966    0.5563    0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9118    1.3021   -0.6917 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -9.5930   -0.0907    0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5059   -0.1595   -0.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5909    0.6920   -0.3283 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.5910   -0.0564   -0.9193 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8013    0.2654   -2.2570 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.6189   -0.7387   -3.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3988    1.6654   -2.3714 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.6681    1.6320   -1.8457 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5027    2.6567   -1.6342 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.2468    3.1441   -0.5585 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2472    1.9532   -1.0919 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6904    2.9270   -0.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8958   -0.6895    2.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1103   -1.3585    2.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4229   -1.9527    3.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6428   -2.6028    3.6266 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5783   -1.9235    4.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9595   -2.5705    5.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3658   -1.2630    4.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0442   -0.6589    3.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8341    0.0168    3.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9377    0.0857    4.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2020    1.8666    2.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3931    2.8476    2.1576 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1840    1.4563    3.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5687    0.3969    4.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8431   -0.4365    3.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1120   -0.7963    3.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2653    2.4224    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9938    1.9029    1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3890    0.7117    4.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8980    0.6432    3.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8882   -0.7873    3.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9111   -0.6670    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3756    0.5089    1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    1.9144   -0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3592    1.0945   -0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7372    1.4910   -2.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6140    2.7046   -0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3050   -0.5758   -2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9877    1.3744   -1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8742   -0.1841   -4.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3589   -2.1835   -3.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7266    1.0080   -4.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6034   -0.6201   -4.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5946    0.2629   -2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3372   -2.9562   -4.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8843   -1.4911   -5.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0757   -2.5600   -4.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707    0.1448   -1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9525   -1.2602   -0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078   -0.8743    0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -3.0936   -1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283    0.5187   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6627   -1.6705   -3.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    0.0303   -3.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9466   -0.3226   -3.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -2.1616   -1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442    0.5603   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7600   -2.2691   -0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295   -1.3864    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297    1.2948    0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8266    2.2827    1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1252    2.2945    1.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8858    1.0814    0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8092    0.3068   -2.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6350   -0.2885   -3.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6882   -1.7317   -2.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2001   -0.9442   -4.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4572    2.0126   -3.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8599    2.2680   -1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2344    3.5119   -2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9720    2.7968    0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6013    1.7314   -1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9778    2.8196    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7713   -1.3751    1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9219   -3.0530    4.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9042   -3.6671    5.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0087   -2.3171    6.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3293   -2.2110    6.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7024   -1.2322    5.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9977   -0.2774    5.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6684    0.5890    3.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 37 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
  2 59  1  0
 59 60  2  0
 59 61  1  0
 57 34  1  0
 47 39  1  0
 56 49  1  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  3 65  1  0
  4 66  1  6
  5 67  1  0
  5 68  1  0
  5 69  1  0
  6 70  1  6
  7 71  1  0
  8 72  1  1
  9 73  1  0
  9 74  1  0
  9 75  1  0
 10 76  1  0
 11 77  1  0
 12 78  1  6
 13 79  1  0
 14 80  1  0
 14 81  1  0
 15 82  1  0
 17 83  1  0
 17 84  1  0
 17 85  1  0
 20 86  1  0
 20 87  1  0
 21 88  1  1
 22 89  1  0
 23 90  1  6
 24 91  1  0
 24 92  1  0
 24 93  1  0
 25 94  1  0
 26 95  1  0
 27 96  1  0
 28 97  1  0
 29 98  1  0
 30 99  1  0
 33100  1  0
 39101  1  1
 41102  1  6
 42103  1  0
 42104  1  0
 42105  1  0
 43106  1  6
 44107  1  0
 45108  1  6
 46109  1  0
 47110  1  6
 48111  1  0
 50112  1  0
 52113  1  0
 54114  1  0
 54115  1  0
 54116  1  0
 55117  1  0
 58118  1  0
 61119  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₅H₅₈ClNO₁₄

Average Mass

872.4000 Da

Monoisotopic Mass

871.35458 Da

IUPAC Name

(2E,5S,6S,7E,9S,11E,15S,16S,17E,19Z,21Z)-22-[(3-chloro-1,6-dihydroxy-7-methyl-4-{[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}naphthalen-2-yl)carbamoyl]-5,9,15-trihydroxy-2,4,6,12,16-pentamethyl-13-oxodocosa-2,7,11,17,19,21-hexaenoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H](\C=C\C=C/C=C\C(=O)NC1=C(O)C2=CC(C)=C(O)C=C2C(O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2O)=C1Cl)[C@@H](O)CC(=O)C(\C)=C\C[C@H](O)\C=C\[C@H](C)[C@H](O)[C@@H](C)\C=C(/C)C(O)=O

InChI Identifier

InChI=1S/C45H58ClNO14/c1-22(33(50)21-34(51)23(2)14-16-29(48)17-15-24(3)38(53)26(5)18-27(6)44(58)59)12-10-8-9-11-13-35(52)47-37-36(46)43(31-20-32(49)25(4)19-30(31)40(37)55)61-45-42(57)41(56)39(54)28(7)60-45/h8-15,17-20,22,24,26,28-29,33,38-39,41-42,45,48-50,53-57H,16,21H2,1-7H3,(H,47,52)(H,58,59)/b9-8-,12-10+,13-11-,17-15+,23-14+,27-18+/t22-,24-,26-,28-,29-,33-,38-,39+,41+,42+,45-/m0/s1

InChI Key

VQWNHRGKFQAPGU-SJEHKEGLSA-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	28406643

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	4.45	ALOGPS
logP	5.22	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.61	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	263.77 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	236.17 m³·mol⁻¹	ChemAxon
Polarizability	94.98 Å³	ChemAxon
Number of Rings	3	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

NPA022301

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439878

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132606957

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Son S, Ko SK, Jang M, Lee JK, Kwon MC, Kang DH, Ryoo IJ, Lee JS, Hong YS, Kim BY, Jang JH, Ahn JS: Polyketides and Anthranilic Acid Possessing 6-Deoxy-alpha-l-talopyranose from a Streptomyces Species. J Nat Prod. 2017 May 26;80(5):1378-1386. doi: 10.1021/acs.jnatprod.6b01059. Epub 2017 Apr 13. [PubMed:28406643 ]

Showing NP-Card for Naphthomycinoside (NP0016482)

MOL for NP0016482 (Naphthomycinoside)

3D MOL for NP0016482 (Naphthomycinoside)

3D SDF for NP0016482 (Naphthomycinoside)

3D-SDF for NP0016482 (Naphthomycinoside)

PDB for NP0016482 (Naphthomycinoside)

3D PDB for NP0016482 (Naphthomycinoside)

SMILES for NP0016482 (Naphthomycinoside)

INCHI for NP0016482 (Naphthomycinoside)

Structure for NP0016482 (Naphthomycinoside)

3D Structure for NP0016482 (Naphthomycinoside)