NP-MRD: Showing NP-Card for AP803 (NP0021002)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 06:19:01 UTC

Updated at

2021-07-15 17:35:11 UTC

NP-MRD ID

NP0021002

Secondary Accession Numbers

None

Natural Product Identification

Common Name

AP803

Provided By

NPAtlas

Description

AP803 is found in Cyanobacterium. AP803 was first documented in 2019 (PMID: 31717734). Based on a literature review very few articles have been published on AP803.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107563D          

119119  0  0  0  0            999 V2000
   -5.6519   -1.2548   -2.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0664   -0.3332   -1.8799 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9298   -1.1147   -0.5623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2775   -1.6039   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2684   -0.1786    0.4332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1793    1.0062    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4141    0.7765    0.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7662    2.3425    0.6799 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4215    2.8483    0.4525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4908    4.1976   -0.2400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1781    4.1480   -1.5667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1582    5.8484   -2.2175 S   0  0  1  0  0  4  0  0  0  0  0  0
   -5.0471    6.8589   -1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140    6.3603   -2.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7043    3.0763    1.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3625    3.3591    2.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    2.9818    1.8093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093    3.4271    0.7428 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0082    2.9620    1.0378 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0474    1.4446    0.9722 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4569    0.9195    1.0740 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8838    0.5115   -0.3243 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2321   -0.0092   -0.3334 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.7538   -0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0563    1.8945   -1.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5962    0.2447   -0.9114 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6550    1.0291   -1.4932 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7603    1.3063   -0.5342 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3658    2.0691    0.6843 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7733    3.4256    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4647    1.3510    1.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2415    0.2651   -2.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7770   -0.8453   -2.9360 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2716    0.8417   -3.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029   -0.3587   -1.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -0.3424   -2.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895   -1.1522   -0.4988 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218   -2.2581    0.4246 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2851   -2.8183    0.7076 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9746   -3.3394   -0.5394 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9626   -4.6619   -1.2779 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168   -5.3250   -2.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371   -1.9684    1.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683   -1.9340    2.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250   -1.7292    1.9038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2288   -2.5079    1.3015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0466   -3.9664    1.5626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1230   -4.7859    0.9230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9249   -6.2754    1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915   -4.5813   -0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5001   -2.0384    1.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0621   -2.8327    2.7707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1540   -0.8286    1.7201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7684   -0.1756    2.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7176   -1.0367   -3.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0217   -1.1547   -3.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6014   -2.3256   -2.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8103    0.4501   -1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1051    0.0907   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3341   -1.9887   -0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4208   -2.6980   -0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4551   -1.5049    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0987   -1.0978   -0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752    0.0745    0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4571    3.1046    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9001    2.1245   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787    4.8818    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093    4.6797   -0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2095    3.7866   -1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5688    3.5078   -2.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1255    7.9070   -1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0542    6.4185   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5147    6.8276   -0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433    2.5708    2.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    4.5335    0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442    3.0786   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6804    3.3382    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3033    3.2728    2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678    1.0685    1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906    1.1968   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158    1.7703    1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5251    0.0843    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480    1.5168   -0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4640   -0.9369    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7887   -0.7140   -0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1971    1.9786   -1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1977    0.3256   -0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5428    1.8804   -1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3233    2.2800    1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0769    4.1383    1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601    3.7844   -0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6667    3.3446    0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7463    1.6220    2.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866    1.6636    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868    0.2496    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2417    1.7972   -3.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053   -0.9283   -0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3901   -3.1314   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9186   -2.2190    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824   -3.7603    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576   -2.5644   -1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -3.8622   -0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640   -5.9851   -3.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759   -5.9699   -2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1067   -4.5512   -3.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -0.9468    2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297   -2.2266    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270   -4.3484    1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656   -4.1535    2.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1043   -4.5350    1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9121   -6.6164    1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6255   -6.8647    0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847   -6.4529    2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480   -5.5647   -1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5267   -3.8144   -0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2457   -4.3769   -0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542    0.2194    3.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3963    0.6670    2.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3304   -0.9354    3.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 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  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 22 35  1  0  0  0  0
 35 36  2  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
 38 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 46 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53  5  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  2 58  1  0  0  0  0
  2 59  1  0  0  0  0
  3 60  1  6  0  0  0
  4 61  1  0  0  0  0
  4 62  1  0  0  0  0
  4 63  1  0  0  0  0
  5 64  1  6  0  0  0
  8 65  1  0  0  0  0
  9 66  1  6  0  0  0
 10 67  1  0  0  0  0
 10 68  1  0  0  0  0
 11 69  1  0  0  0  0
 11 70  1  0  0  0  0
 13 71  1  0  0  0  0
 13 72  1  0  0  0  0
 13 73  1  0  0  0  0
 17 74  1  0  0  0  0
 18 75  1  0  0  0  0
 18 76  1  0  0  0  0
 19 77  1  0  0  0  0
 19 78  1  0  0  0  0
 20 79  1  0  0  0  0
 20 80  1  0  0  0  0
 21 81  1  0  0  0  0
 21 82  1  0  0  0  0
 22 83  1  6  0  0  0
 23 84  1  0  0  0  0
 26 85  1  0  0  0  0
 27 86  1  6  0  0  0
 28 87  1  0  0  0  0
 28 88  1  0  0  0  0
 29 89  1  1  0  0  0
 30 90  1  0  0  0  0
 30 91  1  0  0  0  0
 30 92  1  0  0  0  0
 31 93  1  0  0  0  0
 31 94  1  0  0  0  0
 31 95  1  0  0  0  0
 34 96  1  0  0  0  0
 37 97  1  0  0  0  0
 38 98  1  6  0  0  0
 39 99  1  0  0  0  0
 39100  1  0  0  0  0
 40101  1  0  0  0  0
 40102  1  0  0  0  0
 42103  1  0  0  0  0
 42104  1  0  0  0  0
 42105  1  0  0  0  0
 45106  1  0  0  0  0
 46107  1  6  0  0  0
 47108  1  0  0  0  0
 47109  1  0  0  0  0
 48110  1  1  0  0  0
 49111  1  0  0  0  0
 49112  1  0  0  0  0
 49113  1  0  0  0  0
 50114  1  0  0  0  0
 50115  1  0  0  0  0
 50116  1  0  0  0  0
 54117  1  0  0  0  0
 54118  1  0  0  0  0
 54119  1  0  0  0  0
M  END

     RDKit          3D

119119  0  0  0  0  0  0  0  0999 V2000
   -5.6519   -1.2548   -2.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0664   -0.3332   -1.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9298   -1.1147   -0.5623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2775   -1.6039   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2684   -0.1786    0.4332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1793    1.0062    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4141    0.7765    0.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7662    2.3425    0.6799 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4215    2.8483    0.4525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4908    4.1976   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1781    4.1480   -1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1582    5.8484   -2.2175 S   0  0  0  0  0  4  0  0  0  0  0  0
   -5.0471    6.8589   -1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140    6.3603   -2.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7043    3.0763    1.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3625    3.3591    2.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    2.9818    1.8093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093    3.4271    0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082    2.9620    1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474    1.4446    0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569    0.9195    1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838    0.5115   -0.3243 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2321   -0.0092   -0.3334 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.7538   -0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0563    1.8945   -1.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5962    0.2447   -0.9114 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6550    1.0291   -1.4932 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7603    1.3063   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3658    2.0691    0.6843 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7733    3.4256    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4647    1.3510    1.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2415    0.2651   -2.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7770   -0.8453   -2.9360 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2716    0.8417   -3.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029   -0.3587   -1.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -0.3424   -2.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895   -1.1522   -0.4988 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218   -2.2581    0.4246 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2851   -2.8183    0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9746   -3.3394   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626   -4.6619   -1.2779 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168   -5.3250   -2.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371   -1.9684    1.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683   -1.9340    2.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250   -1.7292    1.9038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2288   -2.5079    1.3015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0466   -3.9664    1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1230   -4.7859    0.9230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9249   -6.2754    1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915   -4.5813   -0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5001   -2.0384    1.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0621   -2.8327    2.7707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1540   -0.8286    1.7201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7684   -0.1756    2.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7176   -1.0367   -3.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0217   -1.1547   -3.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6014   -2.3256   -2.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8103    0.4501   -1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1051    0.0907   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3341   -1.9887   -0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4208   -2.6980   -0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4551   -1.5049    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0987   -1.0978   -0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752    0.0745    0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4571    3.1046    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9001    2.1245   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787    4.8818    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093    4.6797   -0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2095    3.7866   -1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5688    3.5078   -2.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1255    7.9070   -1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0542    6.4185   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5147    6.8276   -0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433    2.5708    2.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    4.5335    0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442    3.0786   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6804    3.3382    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3033    3.2728    2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678    1.0685    1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906    1.1968   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158    1.7703    1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5251    0.0843    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480    1.5168   -0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4640   -0.9369    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7887   -0.7140   -0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1971    1.9786   -1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1977    0.3256   -0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5428    1.8804   -1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3233    2.2800    1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0769    4.1383    1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601    3.7844   -0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6667    3.3446    0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7463    1.6220    2.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866    1.6636    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868    0.2496    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2417    1.7972   -3.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053   -0.9283   -0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3901   -3.1314   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9186   -2.2190    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824   -3.7603    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576   -2.5644   -1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -3.8622   -0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640   -5.9851   -3.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759   -5.9699   -2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1067   -4.5512   -3.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -0.9468    2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297   -2.2266    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270   -4.3484    1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656   -4.1535    2.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1043   -4.5350    1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9121   -6.6164    1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6255   -6.8647    0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847   -6.4529    2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480   -5.5647   -1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5267   -3.8144   -0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2457   -4.3769   -0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542    0.2194    3.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3963    0.6670    2.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3304   -0.9354    3.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  1
 12 13  1  0
 12 14  2  0
  9 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 27 32  1  0
 32 33  2  0
 32 34  1  0
 22 35  1  0
 35 36  2  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
 38 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 46 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 53  5  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  3 60  1  6
  4 61  1  0
  4 62  1  0
  4 63  1  0
  5 64  1  6
  8 65  1  0
  9 66  1  6
 10 67  1  0
 10 68  1  0
 11 69  1  0
 11 70  1  0
 13 71  1  0
 13 72  1  0
 13 73  1  0
 17 74  1  0
 18 75  1  0
 18 76  1  0
 19 77  1  0
 19 78  1  0
 20 79  1  0
 20 80  1  0
 21 81  1  0
 21 82  1  0
 22 83  1  6
 23 84  1  0
 26 85  1  0
 27 86  1  6
 28 87  1  0
 28 88  1  0
 29 89  1  1
 30 90  1  0
 30 91  1  0
 30 92  1  0
 31 93  1  0
 31 94  1  0
 31 95  1  0
 34 96  1  0
 37 97  1  0
 38 98  1  6
 39 99  1  0
 39100  1  0
 40101  1  0
 40102  1  0
 42103  1  0
 42104  1  0
 42105  1  0
 45106  1  0
 46107  1  6
 47108  1  0
 47109  1  0
 48110  1  1
 49111  1  0
 49112  1  0
 49113  1  0
 50114  1  0
 50115  1  0
 50116  1  0
 54117  1  0
 54118  1  0
 54119  1  0
M  END


  Mrv1652307042107563D          

119119  0  0  0  0            999 V2000
   -5.6519   -1.2548   -2.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0664   -0.3332   -1.8799 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9298   -1.1147   -0.5623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2775   -1.6039   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2684   -0.1786    0.4332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1793    1.0062    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4141    0.7765    0.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7662    2.3425    0.6799 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4215    2.8483    0.4525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4908    4.1976   -0.2400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1781    4.1480   -1.5667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1582    5.8484   -2.2175 S   0  0  1  0  0  4  0  0  0  0  0  0
   -5.0471    6.8589   -1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140    6.3603   -2.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7043    3.0763    1.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3625    3.3591    2.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    2.9818    1.8093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093    3.4271    0.7428 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0082    2.9620    1.0378 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0474    1.4446    0.9722 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4569    0.9195    1.0740 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8838    0.5115   -0.3243 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2321   -0.0092   -0.3334 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.7538   -0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0563    1.8945   -1.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5962    0.2447   -0.9114 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6550    1.0291   -1.4932 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7603    1.3063   -0.5342 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3658    2.0691    0.6843 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7733    3.4256    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4647    1.3510    1.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2415    0.2651   -2.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7770   -0.8453   -2.9360 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2716    0.8417   -3.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029   -0.3587   -1.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -0.3424   -2.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895   -1.1522   -0.4988 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218   -2.2581    0.4246 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2851   -2.8183    0.7076 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9746   -3.3394   -0.5394 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9626   -4.6619   -1.2779 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168   -5.3250   -2.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371   -1.9684    1.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683   -1.9340    2.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250   -1.7292    1.9038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2288   -2.5079    1.3015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0466   -3.9664    1.5626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1230   -4.7859    0.9230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9249   -6.2754    1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915   -4.5813   -0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5001   -2.0384    1.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0621   -2.8327    2.7707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1540   -0.8286    1.7201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7684   -0.1756    2.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7176   -1.0367   -3.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0217   -1.1547   -3.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6014   -2.3256   -2.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8103    0.4501   -1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1051    0.0907   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3341   -1.9887   -0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4208   -2.6980   -0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4551   -1.5049    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0987   -1.0978   -0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752    0.0745    0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4571    3.1046    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9001    2.1245   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787    4.8818    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093    4.6797   -0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2095    3.7866   -1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5688    3.5078   -2.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1255    7.9070   -1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0542    6.4185   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5147    6.8276   -0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433    2.5708    2.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    4.5335    0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442    3.0786   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6804    3.3382    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3033    3.2728    2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678    1.0685    1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906    1.1968   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158    1.7703    1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5251    0.0843    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480    1.5168   -0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4640   -0.9369    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7887   -0.7140   -0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1971    1.9786   -1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1977    0.3256   -0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5428    1.8804   -1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3233    2.2800    1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0769    4.1383    1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601    3.7844   -0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6667    3.3446    0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7463    1.6220    2.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866    1.6636    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868    0.2496    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2417    1.7972   -3.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053   -0.9283   -0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3901   -3.1314   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9186   -2.2190    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824   -3.7603    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576   -2.5644   -1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -3.8622   -0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640   -5.9851   -3.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759   -5.9699   -2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1067   -4.5512   -3.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -0.9468    2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297   -2.2266    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270   -4.3484    1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656   -4.1535    2.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1043   -4.5350    1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9121   -6.6164    1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6255   -6.8647    0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847   -6.4529    2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480   -5.5647   -1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5267   -3.8144   -0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2457   -4.3769   -0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542    0.2194    3.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3963    0.6670    2.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3304   -0.9354    3.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 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  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 22 35  1  0  0  0  0
 35 36  2  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
 38 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 46 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53  5  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  2 58  1  0  0  0  0
  2 59  1  0  0  0  0
  3 60  1  6  0  0  0
  4 61  1  0  0  0  0
  4 62  1  0  0  0  0
  4 63  1  0  0  0  0
  5 64  1  6  0  0  0
  8 65  1  0  0  0  0
  9 66  1  6  0  0  0
 10 67  1  0  0  0  0
 10 68  1  0  0  0  0
 11 69  1  0  0  0  0
 11 70  1  0  0  0  0
 13 71  1  0  0  0  0
 13 72  1  0  0  0  0
 13 73  1  0  0  0  0
 17 74  1  0  0  0  0
 18 75  1  0  0  0  0
 18 76  1  0  0  0  0
 19 77  1  0  0  0  0
 19 78  1  0  0  0  0
 20 79  1  0  0  0  0
 20 80  1  0  0  0  0
 21 81  1  0  0  0  0
 21 82  1  0  0  0  0
 22 83  1  6  0  0  0
 23 84  1  0  0  0  0
 26 85  1  0  0  0  0
 27 86  1  6  0  0  0
 28 87  1  0  0  0  0
 28 88  1  0  0  0  0
 29 89  1  1  0  0  0
 30 90  1  0  0  0  0
 30 91  1  0  0  0  0
 30 92  1  0  0  0  0
 31 93  1  0  0  0  0
 31 94  1  0  0  0  0
 31 95  1  0  0  0  0
 34 96  1  0  0  0  0
 37 97  1  0  0  0  0
 38 98  1  6  0  0  0
 39 99  1  0  0  0  0
 39100  1  0  0  0  0
 40101  1  0  0  0  0
 40102  1  0  0  0  0
 42103  1  0  0  0  0
 42104  1  0  0  0  0
 42105  1  0  0  0  0
 45106  1  0  0  0  0
 46107  1  6  0  0  0
 47108  1  0  0  0  0
 47109  1  0  0  0  0
 48110  1  1  0  0  0
 49111  1  0  0  0  0
 49112  1  0  0  0  0
 49113  1  0  0  0  0
 50114  1  0  0  0  0
 50115  1  0  0  0  0
 50116  1  0  0  0  0
 54117  1  0  0  0  0
 54118  1  0  0  0  0
 54119  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021002

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])[S@](=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H65N7O9S2/c1-10-23(6)29-33(47)39-26(15-18-54(9)52)30(44)37-16-12-11-13-24(41-36(51)42-28(35(49)50)20-22(4)5)31(45)38-25(14-17-53-8)32(46)40-27(19-21(2)3)34(48)43(29)7/h21-29H,10-20H2,1-9H3,(H,37,44)(H,38,45)(H,39,47)(H,40,46)(H,49,50)(H2,41,42,51)/t23-,24+,25-,26-,27-,28-,29-,54+/m0/s1

> <INCHI_KEY>
ZMEKYFONCOOOPU-VLKLXNQJSA-N

> <FORMULA>
C36H65N7O9S2

> <MOLECULAR_WEIGHT>
804.08

> <EXACT_MASS>
803.428519049

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
86.41408041360508

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({[(3S,6S,9S,12S,15R)-6-[(2S)-butan-2-yl]-3-{2-[(R)-methanesulfinyl]ethyl}-7-methyl-9-(2-methylpropyl)-12-[2-(methylsulfanyl)ethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-4-methylpentanoic acid

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
-0.06743193499999917

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.983590264373776

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8813331256971955

> <JCHEM_POLAR_SURFACE_AREA>
232.20999999999998

> <JCHEM_REFRACTIVITY>
209.16950000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(3S,6S,9S,12S,15R)-6-[(2S)-butan-2-yl]-3-{2-[(R)-methanesulfinyl]ethyl}-7-methyl-9-(2-methylpropyl)-12-[2-(methylsulfanyl)ethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

119119  0  0  0  0  0  0  0  0999 V2000
   -5.6519   -1.2548   -2.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0664   -0.3332   -1.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9298   -1.1147   -0.5623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2775   -1.6039   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2684   -0.1786    0.4332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1793    1.0062    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4141    0.7765    0.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7662    2.3425    0.6799 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4215    2.8483    0.4525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4908    4.1976   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1781    4.1480   -1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1582    5.8484   -2.2175 S   0  0  0  0  0  4  0  0  0  0  0  0
   -5.0471    6.8589   -1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140    6.3603   -2.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7043    3.0763    1.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3625    3.3591    2.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    2.9818    1.8093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093    3.4271    0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082    2.9620    1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474    1.4446    0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569    0.9195    1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838    0.5115   -0.3243 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2321   -0.0092   -0.3334 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.7538   -0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0563    1.8945   -1.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5962    0.2447   -0.9114 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6550    1.0291   -1.4932 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7603    1.3063   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3658    2.0691    0.6843 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7733    3.4256    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4647    1.3510    1.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2415    0.2651   -2.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7770   -0.8453   -2.9360 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2716    0.8417   -3.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029   -0.3587   -1.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -0.3424   -2.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895   -1.1522   -0.4988 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218   -2.2581    0.4246 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2851   -2.8183    0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9746   -3.3394   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626   -4.6619   -1.2779 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168   -5.3250   -2.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371   -1.9684    1.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683   -1.9340    2.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250   -1.7292    1.9038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2288   -2.5079    1.3015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0466   -3.9664    1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1230   -4.7859    0.9230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9249   -6.2754    1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915   -4.5813   -0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5001   -2.0384    1.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0621   -2.8327    2.7707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1540   -0.8286    1.7201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7684   -0.1756    2.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7176   -1.0367   -3.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0217   -1.1547   -3.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6014   -2.3256   -2.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8103    0.4501   -1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1051    0.0907   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3341   -1.9887   -0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4208   -2.6980   -0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4551   -1.5049    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0987   -1.0978   -0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752    0.0745    0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4571    3.1046    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9001    2.1245   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787    4.8818    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093    4.6797   -0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2095    3.7866   -1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5688    3.5078   -2.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1255    7.9070   -1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0542    6.4185   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5147    6.8276   -0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433    2.5708    2.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    4.5335    0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442    3.0786   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6804    3.3382    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3033    3.2728    2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678    1.0685    1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906    1.1968   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158    1.7703    1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5251    0.0843    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480    1.5168   -0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4640   -0.9369    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7887   -0.7140   -0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1971    1.9786   -1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1977    0.3256   -0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5428    1.8804   -1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3233    2.2800    1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0769    4.1383    1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601    3.7844   -0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6667    3.3446    0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7463    1.6220    2.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866    1.6636    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868    0.2496    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2417    1.7972   -3.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053   -0.9283   -0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3901   -3.1314   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9186   -2.2190    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824   -3.7603    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576   -2.5644   -1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -3.8622   -0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640   -5.9851   -3.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759   -5.9699   -2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1067   -4.5512   -3.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -0.9468    2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297   -2.2266    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270   -4.3484    1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656   -4.1535    2.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1043   -4.5350    1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9121   -6.6164    1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6255   -6.8647    0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847   -6.4529    2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480   -5.5647   -1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5267   -3.8144   -0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2457   -4.3769   -0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542    0.2194    3.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3963    0.6670    2.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3304   -0.9354    3.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  1
 12 13  1  0
 12 14  2  0
  9 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 27 32  1  0
 32 33  2  0
 32 34  1  0
 22 35  1  0
 35 36  2  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
 38 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 46 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 53  5  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  3 60  1  6
  4 61  1  0
  4 62  1  0
  4 63  1  0
  5 64  1  6
  8 65  1  0
  9 66  1  6
 10 67  1  0
 10 68  1  0
 11 69  1  0
 11 70  1  0
 13 71  1  0
 13 72  1  0
 13 73  1  0
 17 74  1  0
 18 75  1  0
 18 76  1  0
 19 77  1  0
 19 78  1  0
 20 79  1  0
 20 80  1  0
 21 81  1  0
 21 82  1  0
 22 83  1  6
 23 84  1  0
 26 85  1  0
 27 86  1  6
 28 87  1  0
 28 88  1  0
 29 89  1  1
 30 90  1  0
 30 91  1  0
 30 92  1  0
 31 93  1  0
 31 94  1  0
 31 95  1  0
 34 96  1  0
 37 97  1  0
 38 98  1  6
 39 99  1  0
 39100  1  0
 40101  1  0
 40102  1  0
 42103  1  0
 42104  1  0
 42105  1  0
 45106  1  0
 46107  1  6
 47108  1  0
 47109  1  0
 48110  1  1
 49111  1  0
 49112  1  0
 49113  1  0
 50114  1  0
 50115  1  0
 50116  1  0
 54117  1  0
 54118  1  0
 54119  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      -5.652  -1.255  -2.930  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.066  -0.333  -1.880  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.930  -1.115  -0.562  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.277  -1.604  -0.108  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.268  -0.179   0.433  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.179   1.006   0.553  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.414   0.777   0.537  0.00  0.00           O+0
HETATM    8  N   UNK     0      -4.766   2.342   0.680  0.00  0.00           N+0
HETATM    9  C   UNK     0      -3.422   2.848   0.453  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.491   4.198  -0.240  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.178   4.148  -1.567  0.00  0.00           C+0
HETATM   12  S   UNK     0      -4.158   5.848  -2.217  0.00  0.00           S+0
HETATM   13  C   UNK     0      -5.047   6.859  -1.022  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.714   6.360  -2.228  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.704   3.076   1.724  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.362   3.359   2.746  0.00  0.00           O+0
HETATM   17  N   UNK     0      -1.300   2.982   1.809  0.00  0.00           N+0
HETATM   18  C   UNK     0      -0.409   3.427   0.743  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.008   2.962   1.038  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.047   1.445   0.972  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.457   0.920   1.074  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.884   0.511  -0.324  0.00  0.00           C+0
HETATM   23  N   UNK     0       4.232  -0.009  -0.333  0.00  0.00           N+0
HETATM   24  C   UNK     0       5.269   0.754  -0.908  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.056   1.895  -1.429  0.00  0.00           O+0
HETATM   26  N   UNK     0       6.596   0.245  -0.911  0.00  0.00           N+0
HETATM   27  C   UNK     0       7.655   1.029  -1.493  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.760   1.306  -0.534  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.366   2.069   0.684  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.773   3.426   0.297  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.465   1.351   1.620  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.242   0.265  -2.657  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.777  -0.845  -2.936  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.272   0.842  -3.359  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.903  -0.359  -1.015  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.054  -0.342  -2.297  0.00  0.00           O+0
HETATM   37  N   UNK     0       0.890  -1.152  -0.499  0.00  0.00           N+0
HETATM   38  C   UNK     0       0.922  -2.258   0.425  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.285  -2.818   0.708  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.975  -3.339  -0.539  0.00  0.00           C+0
HETATM   41  S   UNK     0       1.963  -4.662  -1.278  0.00  0.00           S+0
HETATM   42  C   UNK     0       2.717  -5.325  -2.761  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.237  -1.968   1.712  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.968  -1.934   2.754  0.00  0.00           O+0
HETATM   45  N   UNK     0      -1.125  -1.729   1.904  0.00  0.00           N+0
HETATM   46  C   UNK     0      -2.229  -2.508   1.302  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.047  -3.966   1.563  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.123  -4.786   0.923  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.925  -6.275   1.226  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.192  -4.581  -0.579  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.500  -2.038   1.932  0.00  0.00           C+0
HETATM   52  O   UNK     0      -4.062  -2.833   2.771  0.00  0.00           O+0
HETATM   53  N   UNK     0      -4.154  -0.829   1.720  0.00  0.00           N+0
HETATM   54  C   UNK     0      -4.768  -0.176   2.907  0.00  0.00           C+0
HETATM   55  H   UNK     0      -6.718  -1.037  -3.122  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.022  -1.155  -3.840  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.601  -2.326  -2.608  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.810   0.450  -1.692  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.105   0.091  -2.175  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.334  -1.989  -0.817  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.421  -2.698  -0.356  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.455  -1.505   0.980  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.099  -1.098  -0.657  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.275   0.075   0.068  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.457   3.105   0.967  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.900   2.124  -0.185  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.079   4.882   0.423  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.509   4.680  -0.368  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.210   3.787  -1.506  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.569   3.508  -2.267  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.125   7.907  -1.359  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.054   6.418  -0.851  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.515   6.828  -0.053  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.843   2.571   2.681  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.388   4.534   0.733  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.744   3.079  -0.259  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.680   3.338   0.245  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.303   3.273   2.037  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.368   1.069   1.746  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.591   1.197  -0.029  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.116   1.770   1.359  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.525   0.084   1.791  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.948   1.517  -0.861  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.464  -0.937   0.075  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.789  -0.714  -0.491  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.197   1.979  -1.881  0.00  0.00           H+0
HETATM   87  H   UNK     0       9.198   0.326  -0.209  0.00  0.00           H+0
HETATM   88  H   UNK     0       9.543   1.880  -1.086  0.00  0.00           H+0
HETATM   89  H   UNK     0       9.323   2.280   1.268  0.00  0.00           H+0
HETATM   90  H   UNK     0       8.077   4.138   1.082  0.00  0.00           H+0
HETATM   91  H   UNK     0       8.160   3.784  -0.669  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.667   3.345   0.252  0.00  0.00           H+0
HETATM   93  H   UNK     0       7.746   1.622   2.674  0.00  0.00           H+0
HETATM   94  H   UNK     0       6.387   1.664   1.559  0.00  0.00           H+0
HETATM   95  H   UNK     0       7.587   0.250   1.503  0.00  0.00           H+0
HETATM   96  H   UNK     0       9.242   1.797  -3.702  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.105  -0.928  -0.839  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.390  -3.131  -0.097  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.919  -2.219   1.357  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.082  -3.760   1.311  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.258  -2.564  -1.248  0.00  0.00           H+0
HETATM  102  H   UNK     0       3.902  -3.862  -0.159  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.964  -5.985  -3.255  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.576  -5.970  -2.446  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.107  -4.551  -3.428  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.426  -0.947   2.513  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.230  -2.227   0.241  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.027  -4.348   1.362  0.00  0.00           H+0
HETATM  109  H   UNK     0      -2.166  -4.154   2.678  0.00  0.00           H+0
HETATM  110  H   UNK     0      -4.104  -4.535   1.337  0.00  0.00           H+0
HETATM  111  H   UNK     0      -1.912  -6.616   1.002  0.00  0.00           H+0
HETATM  112  H   UNK     0      -3.626  -6.865   0.598  0.00  0.00           H+0
HETATM  113  H   UNK     0      -3.185  -6.453   2.287  0.00  0.00           H+0
HETATM  114  H   UNK     0      -2.948  -5.565  -1.051  0.00  0.00           H+0
HETATM  115  H   UNK     0      -2.527  -3.814  -0.967  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.246  -4.377  -0.921  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.954   0.219   3.551  0.00  0.00           H+0
HETATM  118  H   UNK     0      -5.396   0.667   2.631  0.00  0.00           H+0
HETATM  119  H   UNK     0      -5.330  -0.935   3.501  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    1    3   58   59                                             
CONECT    3    2    4    5   60                                             
CONECT    4    3   61   62   63                                             
CONECT    5    3    6   53   64                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   65                                                  
CONECT    9    8   10   15   66                                             
CONECT   10    9   11   67   68                                             
CONECT   11   10   12   69   70                                             
CONECT   12   11   13   14                                                  
CONECT   13   12   71   72   73                                             
CONECT   14   12                                                            
CONECT   15    9   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   74                                                  
CONECT   18   17   19   75   76                                             
CONECT   19   18   20   77   78                                             
CONECT   20   19   21   79   80                                             
CONECT   21   20   22   81   82                                             
CONECT   22   21   23   35   83                                             
CONECT   23   22   24   84                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   85                                                  
CONECT   27   26   28   32   86                                             
CONECT   28   27   29   87   88                                             
CONECT   29   28   30   31   89                                             
CONECT   30   29   90   91   92                                             
CONECT   31   29   93   94   95                                             
CONECT   32   27   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   96                                                       
CONECT   35   22   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   97                                                  
CONECT   38   37   39   43   98                                             
CONECT   39   38   40   99  100                                             
CONECT   40   39   41  101  102                                             
CONECT   41   40   42                                                       
CONECT   42   41  103  104  105                                             
CONECT   43   38   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46  106                                                  
CONECT   46   45   47   51  107                                             
CONECT   47   46   48  108  109                                             
CONECT   48   47   49   50  110                                             
CONECT   49   48  111  112  113                                             
CONECT   50   48  114  115  116                                             
CONECT   51   46   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54    5                                                  
CONECT   54   53  117  118  119                                             
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    2                                                            
CONECT   59    2                                                            
CONECT   60    3                                                            
CONECT   61    4                                                            
CONECT   62    4                                                            
CONECT   63    4                                                            
CONECT   64    5                                                            
CONECT   65    8                                                            
CONECT   66    9                                                            
CONECT   67   10                                                            
CONECT   68   10                                                            
CONECT   69   11                                                            
CONECT   70   11                                                            
CONECT   71   13                                                            
CONECT   72   13                                                            
CONECT   73   13                                                            
CONECT   74   17                                                            
CONECT   75   18                                                            
CONECT   76   18                                                            
CONECT   77   19                                                            
CONECT   78   19                                                            
CONECT   79   20                                                            
CONECT   80   20                                                            
CONECT   81   21                                                            
CONECT   82   21                                                            
CONECT   83   22                                                            
CONECT   84   23                                                            
CONECT   85   26                                                            
CONECT   86   27                                                            
CONECT   87   28                                                            
CONECT   88   28                                                            
CONECT   89   29                                                            
CONECT   90   30                                                            
CONECT   91   30                                                            
CONECT   92   30                                                            
CONECT   93   31                                                            
CONECT   94   31                                                            
CONECT   95   31                                                            
CONECT   96   34                                                            
CONECT   97   37                                                            
CONECT   98   38                                                            
CONECT   99   39                                                            
CONECT  100   39                                                            
CONECT  101   40                                                            
CONECT  102   40                                                            
CONECT  103   42                                                            
CONECT  104   42                                                            
CONECT  105   42                                                            
CONECT  106   45                                                            
CONECT  107   46                                                            
CONECT  108   47                                                            
CONECT  109   47                                                            
CONECT  110   48                                                            
CONECT  111   49                                                            
CONECT  112   49                                                            
CONECT  113   49                                                            
CONECT  114   50                                                            
CONECT  115   50                                                            
CONECT  116   50                                                            
CONECT  117   54                                                            
CONECT  118   54                                                            
CONECT  119   54                                                            
MASTER        0    0    0    0    0    0    0    0  119    0  238    0
END

RDKit          3D

119119  0  0  0  0  0  0  0  0999 V2000
   -5.6519   -1.2548   -2.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0664   -0.3332   -1.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9298   -1.1147   -0.5623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2775   -1.6039   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2684   -0.1786    0.4332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1793    1.0062    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4141    0.7765    0.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7662    2.3425    0.6799 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4215    2.8483    0.4525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4908    4.1976   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1781    4.1480   -1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1582    5.8484   -2.2175 S   0  0  0  0  0  4  0  0  0  0  0  0
   -5.0471    6.8589   -1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140    6.3603   -2.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7043    3.0763    1.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3625    3.3591    2.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    2.9818    1.8093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093    3.4271    0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082    2.9620    1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474    1.4446    0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569    0.9195    1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838    0.5115   -0.3243 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2321   -0.0092   -0.3334 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.7538   -0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0563    1.8945   -1.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5962    0.2447   -0.9114 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6550    1.0291   -1.4932 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7603    1.3063   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3658    2.0691    0.6843 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7733    3.4256    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4647    1.3510    1.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2415    0.2651   -2.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7770   -0.8453   -2.9360 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2716    0.8417   -3.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029   -0.3587   -1.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -0.3424   -2.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895   -1.1522   -0.4988 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218   -2.2581    0.4246 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2851   -2.8183    0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9746   -3.3394   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626   -4.6619   -1.2779 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168   -5.3250   -2.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371   -1.9684    1.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683   -1.9340    2.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250   -1.7292    1.9038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2288   -2.5079    1.3015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0466   -3.9664    1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1230   -4.7859    0.9230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9249   -6.2754    1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915   -4.5813   -0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5001   -2.0384    1.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0621   -2.8327    2.7707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1540   -0.8286    1.7201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7684   -0.1756    2.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7176   -1.0367   -3.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0217   -1.1547   -3.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6014   -2.3256   -2.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8103    0.4501   -1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1051    0.0907   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3341   -1.9887   -0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4208   -2.6980   -0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4551   -1.5049    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0987   -1.0978   -0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752    0.0745    0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4571    3.1046    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9001    2.1245   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787    4.8818    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093    4.6797   -0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2095    3.7866   -1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5688    3.5078   -2.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1255    7.9070   -1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0542    6.4185   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5147    6.8276   -0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433    2.5708    2.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    4.5335    0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442    3.0786   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6804    3.3382    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3033    3.2728    2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678    1.0685    1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906    1.1968   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158    1.7703    1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5251    0.0843    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480    1.5168   -0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4640   -0.9369    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7887   -0.7140   -0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1971    1.9786   -1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1977    0.3256   -0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5428    1.8804   -1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3233    2.2800    1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0769    4.1383    1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601    3.7844   -0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6667    3.3446    0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7463    1.6220    2.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866    1.6636    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868    0.2496    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2417    1.7972   -3.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053   -0.9283   -0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3901   -3.1314   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9186   -2.2190    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824   -3.7603    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576   -2.5644   -1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -3.8622   -0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640   -5.9851   -3.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759   -5.9699   -2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1067   -4.5512   -3.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -0.9468    2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297   -2.2266    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270   -4.3484    1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656   -4.1535    2.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1043   -4.5350    1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9121   -6.6164    1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6255   -6.8647    0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847   -6.4529    2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480   -5.5647   -1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5267   -3.8144   -0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2457   -4.3769   -0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542    0.2194    3.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3963    0.6670    2.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3304   -0.9354    3.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  1
 12 13  1  0
 12 14  2  0
  9 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 27 32  1  0
 32 33  2  0
 32 34  1  0
 22 35  1  0
 35 36  2  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
 38 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 46 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 53  5  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  3 60  1  6
  4 61  1  0
  4 62  1  0
  4 63  1  0
  5 64  1  6
  8 65  1  0
  9 66  1  6
 10 67  1  0
 10 68  1  0
 11 69  1  0
 11 70  1  0
 13 71  1  0
 13 72  1  0
 13 73  1  0
 17 74  1  0
 18 75  1  0
 18 76  1  0
 19 77  1  0
 19 78  1  0
 20 79  1  0
 20 80  1  0
 21 81  1  0
 21 82  1  0
 22 83  1  6
 23 84  1  0
 26 85  1  0
 27 86  1  6
 28 87  1  0
 28 88  1  0
 29 89  1  1
 30 90  1  0
 30 91  1  0
 30 92  1  0
 31 93  1  0
 31 94  1  0
 31 95  1  0
 34 96  1  0
 37 97  1  0
 38 98  1  6
 39 99  1  0
 39100  1  0
 40101  1  0
 40102  1  0
 42103  1  0
 42104  1  0
 42105  1  0
 45106  1  0
 46107  1  6
 47108  1  0
 47109  1  0
 48110  1  1
 49111  1  0
 49112  1  0
 49113  1  0
 50114  1  0
 50115  1  0
 50116  1  0
 54117  1  0
 54118  1  0
 54119  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-({[(3S,9S,12S,15R)-6-(butan-2-yl)-2,5,11,14-tetrahydroxy-3-(2-methanesulfinylethyl)-7-methyl-9-(2-methylpropyl)-12-[2-(methylsulfanyl)ethyl]-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-4-methylpentanoate	Generator
(2S)-2-({[(3S,9S,12S,15R)-6-(butan-2-yl)-2,5,11,14-tetrahydroxy-3-(2-methanesulphinylethyl)-7-methyl-9-(2-methylpropyl)-12-[2-(methylsulphanyl)ethyl]-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-4-methylpentanoate	Generator
(2S)-2-({[(3S,9S,12S,15R)-6-(butan-2-yl)-2,5,11,14-tetrahydroxy-3-(2-methanesulphinylethyl)-7-methyl-9-(2-methylpropyl)-12-[2-(methylsulphanyl)ethyl]-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-4-methylpentanoic acid	Generator

Chemical Formula

C₃₆H₆₅N₇O₉S₂

Average Mass

804.0800 Da

Monoisotopic Mass

803.42852 Da

IUPAC Name

(2S)-2-({[(3S,6S,9S,12S,15R)-6-[(2S)-butan-2-yl]-3-{2-[(R)-methanesulfinyl]ethyl}-7-methyl-9-(2-methylpropyl)-12-[2-(methylsulfanyl)ethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-4-methylpentanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)C1N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CCCCNC(=O)[C@H](CCS(C)=O)NC1=O)NC(=O)N[C@@H](CC(C)C)C(O)=O

InChI Identifier

InChI=1S/C36H65N7O9S2/c1-10-23(6)29-33(47)39-26(15-18-54(9)52)30(44)37-16-12-11-13-24(41-36(51)42-28(35(49)50)20-22(4)5)31(45)38-25(14-17-53-8)32(46)40-27(19-21(2)3)34(48)43(29)7/h21-29H,10-20H2,1-9H3,(H,37,44)(H,38,45)(H,39,47)(H,40,46)(H,49,50)(H2,41,42,51)/t23?,24-,25+,26+,27+,28+,29?,54?/m1/s1

InChI Key

ZMEKYFONCOOOPU-VLKLXNQJSA-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
Cyanobacterium	NPAtlas	32004884

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	0.99	ALOGPS
logP	-0.067	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.88	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	232.21 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	209.17 m³·mol⁻¹	ChemAxon
Polarizability	86.41 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA027497

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146683810

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Roy-Lachapelle A, Solliec M, Sauve S, Gagnon C: A Data-Independent Methodology for the Structural Characterization of Microcystins and Anabaenopeptins Leading to the Identification of Four New Congeners. Toxins (Basel). 2019 Oct 26;11(11). pii: toxins11110619. doi: 10.3390/toxins11110619. [PubMed:31717734 ]

Showing NP-Card for AP803 (NP0021002)

MOL for NP0021002 (AP803)

3D MOL for NP0021002 (AP803)

3D SDF for NP0021002 (AP803)

3D-SDF for NP0021002 (AP803)

PDB for NP0021002 (AP803)

3D PDB for NP0021002 (AP803)

SMILES for NP0021002 (AP803)

INCHI for NP0021002 (AP803)

Structure for NP0021002 (AP803)

3D Structure for NP0021002 (AP803)