NP-MRD: Showing NP-Card for Surugamide E (NP0011817)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 21:23:18 UTC

Updated at

2021-07-15 17:10:00 UTC

NP-MRD ID

NP0011817

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Surugamide E

Provided By

NPAtlas

Description

Surugamide E is found in Streptomyces sp. Based on a literature review very few articles have been published on (3S,6R,9S,12R,15S,18R,21R,24S)-3-(4-aminobutyl)-21-benzyl-6-[(2R)-butan-2-yl]-9,24-bis[(2S)-butan-2-yl]-12-methyl-18-(2-methylpropyl)-15-(propan-2-yl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121563D          

143144  0  0  0  0            999 V2000
    0.2874    3.7810    2.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9916    4.6628    1.6302 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2091    4.8902    0.3682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1116    5.5384    0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386    3.6944   -0.5524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4422    2.5259    0.0090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400    2.2226    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081    1.9848    1.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309    2.1757   -1.0490 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7082    3.3629   -0.9107 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6730    3.3760   -2.0785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6238    4.5399   -1.9125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6228    4.6032   -3.0494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5040    5.7268   -2.8412 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4720    0.9714   -1.2842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3217    0.1862   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5616    0.1094   -0.9656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1104   -0.6358    0.6673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1397   -0.3427    1.7338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2077    1.0421    2.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9097   -1.2436    2.9541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9522   -0.9280    4.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3624   -2.0391    0.3236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4588   -3.0985    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7801   -4.1367    1.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499   -3.1702   -0.3621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3312   -3.6068   -1.8059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9765   -4.9720   -1.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1551   -2.6386   -2.5910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3029   -3.1346   -4.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2446   -4.0956    0.2993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520   -4.2601    1.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787   -5.4517    2.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138   -3.1684    2.6569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5241   -3.7383    4.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2031   -2.2440    2.2226 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682   -2.5484    2.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -1.8301    2.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811   -3.6707    1.1759 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3058   -4.2714    1.8453 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8335   -4.7690    3.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933   -5.4820    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782   -3.3275   -0.2058 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969   -2.7861   -0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -3.4745   -1.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882   -1.5020   -0.5760 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4764   -1.6588   -0.0992 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4525   -2.3668   -0.9527 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6586   -1.6951   -2.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -2.3152   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120   -0.6678   -1.7566 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731    0.7238   -1.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4896    1.3781   -2.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0312    1.5521   -0.8574 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9443    2.1134    0.1428 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0103    3.0025   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7553    4.3820   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    5.2425   -0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9008    4.7829   -1.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1703    3.4477   -1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2265    2.5643   -0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    2.4342   -1.6008 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994    3.5257   -1.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992    4.6806   -1.7754 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557    4.1177    3.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181    3.8789    2.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419    2.7562    2.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676    5.6472    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829    4.2712    1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032    5.7020   -0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683    4.8750    1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    6.4507    1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881    5.9392   -0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6804    4.0342   -1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049    1.7818    0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549    2.4769   -1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693    4.3190   -0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2496    3.2131    0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1649    2.4349   -2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0462    3.6443   -2.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0417    5.4917   -1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1885    4.4989   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0595    4.6792   -3.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1726    3.6407   -3.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0006    6.5008   -2.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9249    5.9659   -3.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3178    0.6107   -2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0715   -0.5457    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1347   -0.6282    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1239    1.0821    2.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3908    1.3602    2.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4628    1.7239    1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9626   -2.3019    2.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9188   -0.9707    3.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7361   -0.0139    4.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1504   -1.7973    4.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9163   -0.7412    3.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3826   -2.2109    0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904   -2.1736   -0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -3.6838   -2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889   -5.7757   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013   -5.2039   -2.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9769   -5.0087   -1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1515   -2.5435   -2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398   -1.6423   -2.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609   -3.6066   -4.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5943   -2.2628   -4.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1228   -3.8668   -4.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6785   -4.7010   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868   -2.6401    2.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968   -3.5306    4.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4484   -3.3377    4.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409   -4.8449    3.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780   -1.2312    2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343   -4.5403    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051   -3.5667    2.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8175   -3.9417    3.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753   -5.2816    3.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855   -5.5022    3.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8804   -6.3718    1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5951   -5.3315    0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8905   -5.7898    0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994   -3.5398   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5433   -0.9176    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918   -2.0616    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8868   -0.6087    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2563   -3.4578   -1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.2268   -3.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7638   -1.6414   -2.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3412   -0.6364   -2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6331   -2.9119    0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.8060   -0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0257   -1.2978    0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618   -1.1873   -2.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388    0.8048   -0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106    2.5958    1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135    1.2339    0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8071    4.7290   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5086    6.3163   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6729    5.4660   -1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1094    3.0235   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4276    1.5001   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1688    2.1630   -2.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 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
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 46 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  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
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 54 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 63  5  1  0  0  0  0
 61 56  1  0  0  0  0
  1 65  1  0  0  0  0
  1 66  1  0  0  0  0
  1 67  1  0  0  0  0
  2 68  1  0  0  0  0
  2 69  1  0  0  0  0
  3 70  1  6  0  0  0
  4 71  1  0  0  0  0
  4 72  1  0  0  0  0
  4 73  1  0  0  0  0
  5 74  1  6  0  0  0
  6 75  1  0  0  0  0
  9 76  1  6  0  0  0
 10 77  1  0  0  0  0
 10 78  1  0  0  0  0
 11 79  1  0  0  0  0
 11 80  1  0  0  0  0
 12 81  1  0  0  0  0
 12 82  1  0  0  0  0
 13 83  1  0  0  0  0
 13 84  1  0  0  0  0
 14 85  1  0  0  0  0
 14 86  1  0  0  0  0
 15 87  1  0  0  0  0
 18 88  1  1  0  0  0
 19 89  1  6  0  0  0
 20 90  1  0  0  0  0
 20 91  1  0  0  0  0
 20 92  1  0  0  0  0
 21 93  1  0  0  0  0
 21 94  1  0  0  0  0
 22 95  1  0  0  0  0
 22 96  1  0  0  0  0
 22 97  1  0  0  0  0
 23 98  1  0  0  0  0
 26 99  1  6  0  0  0
 27100  1  6  0  0  0
 28101  1  0  0  0  0
 28102  1  0  0  0  0
 28103  1  0  0  0  0
 29104  1  0  0  0  0
 29105  1  0  0  0  0
 30106  1  0  0  0  0
 30107  1  0  0  0  0
 30108  1  0  0  0  0
 31109  1  0  0  0  0
 34110  1  1  0  0  0
 35111  1  0  0  0  0
 35112  1  0  0  0  0
 35113  1  0  0  0  0
 36114  1  0  0  0  0
 39115  1  6  0  0  0
 40116  1  1  0  0  0
 41117  1  0  0  0  0
 41118  1  0  0  0  0
 41119  1  0  0  0  0
 42120  1  0  0  0  0
 42121  1  0  0  0  0
 42122  1  0  0  0  0
 43123  1  0  0  0  0
 46124  1  1  0  0  0
 47125  1  0  0  0  0
 47126  1  0  0  0  0
 48127  1  6  0  0  0
 49128  1  0  0  0  0
 49129  1  0  0  0  0
 49130  1  0  0  0  0
 50131  1  0  0  0  0
 50132  1  0  0  0  0
 50133  1  0  0  0  0
 51134  1  0  0  0  0
 54135  1  1  0  0  0
 55136  1  0  0  0  0
 55137  1  0  0  0  0
 57138  1  0  0  0  0
 58139  1  0  0  0  0
 59140  1  0  0  0  0
 60141  1  0  0  0  0
 61142  1  0  0  0  0
 62143  1  0  0  0  0
M  END

     RDKit          3D

143144  0  0  0  0  0  0  0  0999 V2000
    0.2874    3.7810    2.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9916    4.6628    1.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2091    4.8902    0.3682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1116    5.5384    0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386    3.6944   -0.5524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4422    2.5259    0.0090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400    2.2226    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081    1.9848    1.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309    2.1757   -1.0490 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7082    3.3629   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6730    3.3760   -2.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6238    4.5399   -1.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6228    4.6032   -3.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5040    5.7268   -2.8412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4720    0.9714   -1.2842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3217    0.1862   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5616    0.1094   -0.9656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1104   -0.6358    0.6673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1397   -0.3427    1.7338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2077    1.0421    2.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9097   -1.2436    2.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9522   -0.9280    4.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3624   -2.0391    0.3236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4588   -3.0985    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7801   -4.1367    1.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499   -3.1702   -0.3621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3312   -3.6068   -1.8059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9765   -4.9720   -1.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1551   -2.6386   -2.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3029   -3.1346   -4.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2446   -4.0956    0.2993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520   -4.2601    1.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787   -5.4517    2.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138   -3.1684    2.6569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5241   -3.7383    4.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2031   -2.2440    2.2226 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682   -2.5484    2.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -1.8301    2.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811   -3.6707    1.1759 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3058   -4.2714    1.8453 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8335   -4.7690    3.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933   -5.4820    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782   -3.3275   -0.2058 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969   -2.7861   -0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -3.4745   -1.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882   -1.5020   -0.5760 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4764   -1.6588   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4525   -2.3668   -0.9527 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6586   -1.6951   -2.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -2.3152   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120   -0.6678   -1.7566 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731    0.7238   -1.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4896    1.3781   -2.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0312    1.5521   -0.8574 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9443    2.1134    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0103    3.0025   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7553    4.3820   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    5.2425   -0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9008    4.7829   -1.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1703    3.4477   -1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2265    2.5643   -0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    2.4342   -1.6008 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994    3.5257   -1.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992    4.6806   -1.7754 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557    4.1177    3.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181    3.8789    2.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419    2.7562    2.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676    5.6472    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829    4.2712    1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032    5.7020   -0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683    4.8750    1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    6.4507    1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881    5.9392   -0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6804    4.0342   -1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049    1.7818    0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549    2.4769   -1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693    4.3190   -0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2496    3.2131    0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1649    2.4349   -2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0462    3.6443   -2.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0417    5.4917   -1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1885    4.4989   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0595    4.6792   -3.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1726    3.6407   -3.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0006    6.5008   -2.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9249    5.9659   -3.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3178    0.6107   -2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0715   -0.5457    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1347   -0.6282    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1239    1.0821    2.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3908    1.3602    2.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4628    1.7239    1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9626   -2.3019    2.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9188   -0.9707    3.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7361   -0.0139    4.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1504   -1.7973    4.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9163   -0.7412    3.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3826   -2.2109    0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904   -2.1736   -0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -3.6838   -2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889   -5.7757   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013   -5.2039   -2.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9769   -5.0087   -1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1515   -2.5435   -2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398   -1.6423   -2.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609   -3.6066   -4.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5943   -2.2628   -4.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1228   -3.8668   -4.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6785   -4.7010   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868   -2.6401    2.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968   -3.5306    4.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4484   -3.3377    4.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409   -4.8449    3.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780   -1.2312    2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343   -4.5403    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051   -3.5667    2.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8175   -3.9417    3.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753   -5.2816    3.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855   -5.5022    3.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8804   -6.3718    1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5951   -5.3315    0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8905   -5.7898    0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994   -3.5398   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5433   -0.9176    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918   -2.0616    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8868   -0.6087    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2563   -3.4578   -1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.2268   -3.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7638   -1.6414   -2.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3412   -0.6364   -2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6331   -2.9119    0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.8060   -0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0257   -1.2978    0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618   -1.1873   -2.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388    0.8048   -0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106    2.5958    1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135    1.2339    0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8071    4.7290   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5086    6.3163   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6729    5.4660   -1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1094    3.0235   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4276    1.5001   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1688    2.1630   -2.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 26 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 39 43  1  0
 43 44  1  0
 44 45  2  0
 44 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  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 54 62  1  0
 62 63  1  0
 63 64  2  0
 63  5  1  0
 61 56  1  0
  1 65  1  0
  1 66  1  0
  1 67  1  0
  2 68  1  0
  2 69  1  0
  3 70  1  6
  4 71  1  0
  4 72  1  0
  4 73  1  0
  5 74  1  6
  6 75  1  0
  9 76  1  6
 10 77  1  0
 10 78  1  0
 11 79  1  0
 11 80  1  0
 12 81  1  0
 12 82  1  0
 13 83  1  0
 13 84  1  0
 14 85  1  0
 14 86  1  0
 15 87  1  0
 18 88  1  1
 19 89  1  6
 20 90  1  0
 20 91  1  0
 20 92  1  0
 21 93  1  0
 21 94  1  0
 22 95  1  0
 22 96  1  0
 22 97  1  0
 23 98  1  0
 26 99  1  6
 27100  1  6
 28101  1  0
 28102  1  0
 28103  1  0
 29104  1  0
 29105  1  0
 30106  1  0
 30107  1  0
 30108  1  0
 31109  1  0
 34110  1  1
 35111  1  0
 35112  1  0
 35113  1  0
 36114  1  0
 39115  1  6
 40116  1  1
 41117  1  0
 41118  1  0
 41119  1  0
 42120  1  0
 42121  1  0
 42122  1  0
 43123  1  0
 46124  1  1
 47125  1  0
 47126  1  0
 48127  1  6
 49128  1  0
 49129  1  0
 49130  1  0
 50131  1  0
 50132  1  0
 50133  1  0
 51134  1  0
 54135  1  1
 55136  1  0
 55137  1  0
 57138  1  0
 58139  1  0
 59140  1  0
 60141  1  0
 61142  1  0
 62143  1  0
M  END


  Mrv1652307012121563D          

143144  0  0  0  0            999 V2000
    0.2874    3.7810    2.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9916    4.6628    1.6302 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2091    4.8902    0.3682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1116    5.5384    0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386    3.6944   -0.5524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4422    2.5259    0.0090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400    2.2226    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081    1.9848    1.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309    2.1757   -1.0490 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7082    3.3629   -0.9107 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6730    3.3760   -2.0785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6238    4.5399   -1.9125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6228    4.6032   -3.0494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5040    5.7268   -2.8412 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4720    0.9714   -1.2842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3217    0.1862   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5616    0.1094   -0.9656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1104   -0.6358    0.6673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1397   -0.3427    1.7338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2077    1.0421    2.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9097   -1.2436    2.9541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9522   -0.9280    4.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3624   -2.0391    0.3236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4588   -3.0985    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7801   -4.1367    1.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499   -3.1702   -0.3621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3312   -3.6068   -1.8059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9765   -4.9720   -1.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1551   -2.6386   -2.5910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3029   -3.1346   -4.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2446   -4.0956    0.2993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520   -4.2601    1.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787   -5.4517    2.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138   -3.1684    2.6569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5241   -3.7383    4.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2031   -2.2440    2.2226 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682   -2.5484    2.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -1.8301    2.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811   -3.6707    1.1759 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3058   -4.2714    1.8453 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8335   -4.7690    3.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933   -5.4820    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782   -3.3275   -0.2058 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969   -2.7861   -0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -3.4745   -1.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882   -1.5020   -0.5760 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4764   -1.6588   -0.0992 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4525   -2.3668   -0.9527 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6586   -1.6951   -2.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -2.3152   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120   -0.6678   -1.7566 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731    0.7238   -1.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4896    1.3781   -2.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0312    1.5521   -0.8574 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9443    2.1134    0.1428 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0103    3.0025   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7553    4.3820   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    5.2425   -0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9008    4.7829   -1.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1703    3.4477   -1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2265    2.5643   -0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    2.4342   -1.6008 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994    3.5257   -1.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992    4.6806   -1.7754 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557    4.1177    3.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181    3.8789    2.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419    2.7562    2.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676    5.6472    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829    4.2712    1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032    5.7020   -0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683    4.8750    1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    6.4507    1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881    5.9392   -0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6804    4.0342   -1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049    1.7818    0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549    2.4769   -1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693    4.3190   -0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2496    3.2131    0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1649    2.4349   -2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0462    3.6443   -2.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0417    5.4917   -1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1885    4.4989   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0595    4.6792   -3.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1726    3.6407   -3.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0006    6.5008   -2.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9249    5.9659   -3.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3178    0.6107   -2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0715   -0.5457    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1347   -0.6282    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1239    1.0821    2.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3908    1.3602    2.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4628    1.7239    1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9626   -2.3019    2.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9188   -0.9707    3.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7361   -0.0139    4.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1504   -1.7973    4.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9163   -0.7412    3.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3826   -2.2109    0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904   -2.1736   -0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -3.6838   -2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889   -5.7757   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013   -5.2039   -2.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9769   -5.0087   -1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1515   -2.5435   -2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398   -1.6423   -2.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609   -3.6066   -4.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5943   -2.2628   -4.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1228   -3.8668   -4.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6785   -4.7010   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868   -2.6401    2.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968   -3.5306    4.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4484   -3.3377    4.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409   -4.8449    3.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780   -1.2312    2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343   -4.5403    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051   -3.5667    2.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8175   -3.9417    3.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753   -5.2816    3.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855   -5.5022    3.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8804   -6.3718    1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5951   -5.3315    0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8905   -5.7898    0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994   -3.5398   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5433   -0.9176    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918   -2.0616    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8868   -0.6087    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2563   -3.4578   -1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.2268   -3.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7638   -1.6414   -2.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3412   -0.6364   -2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6331   -2.9119    0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.8060   -0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0257   -1.2978    0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618   -1.1873   -2.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388    0.8048   -0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106    2.5958    1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135    1.2339    0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8071    4.7290   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5086    6.3163   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6729    5.4660   -1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1094    3.0235   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4276    1.5001   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1688    2.1630   -2.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 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
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 46 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  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
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 54 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 63  5  1  0  0  0  0
 61 56  1  0  0  0  0
  1 65  1  0  0  0  0
  1 66  1  0  0  0  0
  1 67  1  0  0  0  0
  2 68  1  0  0  0  0
  2 69  1  0  0  0  0
  3 70  1  6  0  0  0
  4 71  1  0  0  0  0
  4 72  1  0  0  0  0
  4 73  1  0  0  0  0
  5 74  1  6  0  0  0
  6 75  1  0  0  0  0
  9 76  1  6  0  0  0
 10 77  1  0  0  0  0
 10 78  1  0  0  0  0
 11 79  1  0  0  0  0
 11 80  1  0  0  0  0
 12 81  1  0  0  0  0
 12 82  1  0  0  0  0
 13 83  1  0  0  0  0
 13 84  1  0  0  0  0
 14 85  1  0  0  0  0
 14 86  1  0  0  0  0
 15 87  1  0  0  0  0
 18 88  1  1  0  0  0
 19 89  1  6  0  0  0
 20 90  1  0  0  0  0
 20 91  1  0  0  0  0
 20 92  1  0  0  0  0
 21 93  1  0  0  0  0
 21 94  1  0  0  0  0
 22 95  1  0  0  0  0
 22 96  1  0  0  0  0
 22 97  1  0  0  0  0
 23 98  1  0  0  0  0
 26 99  1  6  0  0  0
 27100  1  6  0  0  0
 28101  1  0  0  0  0
 28102  1  0  0  0  0
 28103  1  0  0  0  0
 29104  1  0  0  0  0
 29105  1  0  0  0  0
 30106  1  0  0  0  0
 30107  1  0  0  0  0
 30108  1  0  0  0  0
 31109  1  0  0  0  0
 34110  1  1  0  0  0
 35111  1  0  0  0  0
 35112  1  0  0  0  0
 35113  1  0  0  0  0
 36114  1  0  0  0  0
 39115  1  6  0  0  0
 40116  1  1  0  0  0
 41117  1  0  0  0  0
 41118  1  0  0  0  0
 41119  1  0  0  0  0
 42120  1  0  0  0  0
 42121  1  0  0  0  0
 42122  1  0  0  0  0
 43123  1  0  0  0  0
 46124  1  1  0  0  0
 47125  1  0  0  0  0
 47126  1  0  0  0  0
 48127  1  6  0  0  0
 49128  1  0  0  0  0
 49129  1  0  0  0  0
 49130  1  0  0  0  0
 50131  1  0  0  0  0
 50132  1  0  0  0  0
 50133  1  0  0  0  0
 51134  1  0  0  0  0
 54135  1  1  0  0  0
 55136  1  0  0  0  0
 55137  1  0  0  0  0
 57138  1  0  0  0  0
 58139  1  0  0  0  0
 59140  1  0  0  0  0
 60141  1  0  0  0  0
 61142  1  0  0  0  0
 62143  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011817

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H79N9O8/c1-12-28(8)37-46(63)52-35(25-32-20-16-15-17-21-32)42(59)51-34(24-26(4)5)43(60)53-36(27(6)7)44(61)49-31(11)40(57)54-39(30(10)14-3)47(64)56-38(29(9)13-2)45(62)50-33(41(58)55-37)22-18-19-23-48/h15-17,20-21,26-31,33-39H,12-14,18-19,22-25,48H2,1-11H3,(H,49,61)(H,50,62)(H,51,59)(H,52,63)(H,53,60)(H,54,57)(H,55,58)(H,56,64)/t28-,29+,30-,31+,33-,34+,35+,36-,37-,38+,39-/m0/s1

> <INCHI_KEY>
NUFGXXTYECLQGB-VIKOQBBKSA-N

> <FORMULA>
C47H79N9O8

> <MOLECULAR_WEIGHT>
898.204

> <EXACT_MASS>
897.60516054

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
100.09719465562347

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6R,9S,12R,15S,18R,21R,24S)-3-(4-aminobutyl)-21-benzyl-6-[(2R)-butan-2-yl]-9,24-bis[(2S)-butan-2-yl]-12-methyl-18-(2-methylpropyl)-15-(propan-2-yl)-1,4,7,10,13,16,19,22-octaazacyclotetracosan-2,5,8,11,14,17,20,23-octone

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.3700707373333345

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.011351625744844

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.63436804534314

> <JCHEM_PKA_STRONGEST_BASIC>
10.187010937362084

> <JCHEM_POLAR_SURFACE_AREA>
258.82

> <JCHEM_REFRACTIVITY>
243.76940000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R,9S,12R,15S,18R,21R,24S)-3-(4-aminobutyl)-21-benzyl-6-[(2R)-butan-2-yl]-9,24-bis[(2S)-butan-2-yl]-15-isopropyl-12-methyl-18-(2-methylpropyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosan-2,5,8,11,14,17,20,23-octone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

143144  0  0  0  0  0  0  0  0999 V2000
    0.2874    3.7810    2.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9916    4.6628    1.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2091    4.8902    0.3682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1116    5.5384    0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386    3.6944   -0.5524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4422    2.5259    0.0090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400    2.2226    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081    1.9848    1.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309    2.1757   -1.0490 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7082    3.3629   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6730    3.3760   -2.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6238    4.5399   -1.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6228    4.6032   -3.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5040    5.7268   -2.8412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4720    0.9714   -1.2842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3217    0.1862   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5616    0.1094   -0.9656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1104   -0.6358    0.6673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1397   -0.3427    1.7338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2077    1.0421    2.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9097   -1.2436    2.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9522   -0.9280    4.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3624   -2.0391    0.3236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4588   -3.0985    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7801   -4.1367    1.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499   -3.1702   -0.3621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3312   -3.6068   -1.8059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9765   -4.9720   -1.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1551   -2.6386   -2.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3029   -3.1346   -4.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2446   -4.0956    0.2993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520   -4.2601    1.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787   -5.4517    2.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138   -3.1684    2.6569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5241   -3.7383    4.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2031   -2.2440    2.2226 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682   -2.5484    2.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -1.8301    2.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811   -3.6707    1.1759 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3058   -4.2714    1.8453 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8335   -4.7690    3.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933   -5.4820    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782   -3.3275   -0.2058 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969   -2.7861   -0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -3.4745   -1.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882   -1.5020   -0.5760 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4764   -1.6588   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4525   -2.3668   -0.9527 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6586   -1.6951   -2.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -2.3152   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120   -0.6678   -1.7566 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731    0.7238   -1.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4896    1.3781   -2.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0312    1.5521   -0.8574 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9443    2.1134    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0103    3.0025   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7553    4.3820   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    5.2425   -0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9008    4.7829   -1.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1703    3.4477   -1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2265    2.5643   -0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    2.4342   -1.6008 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994    3.5257   -1.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992    4.6806   -1.7754 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557    4.1177    3.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181    3.8789    2.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419    2.7562    2.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676    5.6472    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829    4.2712    1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032    5.7020   -0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683    4.8750    1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    6.4507    1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881    5.9392   -0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6804    4.0342   -1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049    1.7818    0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549    2.4769   -1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693    4.3190   -0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2496    3.2131    0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1649    2.4349   -2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0462    3.6443   -2.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0417    5.4917   -1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1885    4.4989   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0595    4.6792   -3.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1726    3.6407   -3.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0006    6.5008   -2.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9249    5.9659   -3.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3178    0.6107   -2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0715   -0.5457    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1347   -0.6282    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1239    1.0821    2.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3908    1.3602    2.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4628    1.7239    1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9626   -2.3019    2.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9188   -0.9707    3.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7361   -0.0139    4.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1504   -1.7973    4.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9163   -0.7412    3.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3826   -2.2109    0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904   -2.1736   -0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -3.6838   -2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889   -5.7757   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013   -5.2039   -2.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9769   -5.0087   -1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1515   -2.5435   -2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398   -1.6423   -2.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609   -3.6066   -4.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5943   -2.2628   -4.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1228   -3.8668   -4.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6785   -4.7010   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868   -2.6401    2.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968   -3.5306    4.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4484   -3.3377    4.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409   -4.8449    3.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780   -1.2312    2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343   -4.5403    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051   -3.5667    2.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8175   -3.9417    3.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753   -5.2816    3.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855   -5.5022    3.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8804   -6.3718    1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5951   -5.3315    0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8905   -5.7898    0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994   -3.5398   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5433   -0.9176    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918   -2.0616    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8868   -0.6087    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2563   -3.4578   -1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.2268   -3.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7638   -1.6414   -2.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3412   -0.6364   -2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6331   -2.9119    0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.8060   -0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0257   -1.2978    0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618   -1.1873   -2.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388    0.8048   -0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106    2.5958    1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135    1.2339    0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8071    4.7290   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5086    6.3163   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6729    5.4660   -1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1094    3.0235   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4276    1.5001   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1688    2.1630   -2.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 26 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 39 43  1  0
 43 44  1  0
 44 45  2  0
 44 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  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 54 62  1  0
 62 63  1  0
 63 64  2  0
 63  5  1  0
 61 56  1  0
  1 65  1  0
  1 66  1  0
  1 67  1  0
  2 68  1  0
  2 69  1  0
  3 70  1  6
  4 71  1  0
  4 72  1  0
  4 73  1  0
  5 74  1  6
  6 75  1  0
  9 76  1  6
 10 77  1  0
 10 78  1  0
 11 79  1  0
 11 80  1  0
 12 81  1  0
 12 82  1  0
 13 83  1  0
 13 84  1  0
 14 85  1  0
 14 86  1  0
 15 87  1  0
 18 88  1  1
 19 89  1  6
 20 90  1  0
 20 91  1  0
 20 92  1  0
 21 93  1  0
 21 94  1  0
 22 95  1  0
 22 96  1  0
 22 97  1  0
 23 98  1  0
 26 99  1  6
 27100  1  6
 28101  1  0
 28102  1  0
 28103  1  0
 29104  1  0
 29105  1  0
 30106  1  0
 30107  1  0
 30108  1  0
 31109  1  0
 34110  1  1
 35111  1  0
 35112  1  0
 35113  1  0
 36114  1  0
 39115  1  6
 40116  1  1
 41117  1  0
 41118  1  0
 41119  1  0
 42120  1  0
 42121  1  0
 42122  1  0
 43123  1  0
 46124  1  1
 47125  1  0
 47126  1  0
 48127  1  6
 49128  1  0
 49129  1  0
 49130  1  0
 50131  1  0
 50132  1  0
 50133  1  0
 51134  1  0
 54135  1  1
 55136  1  0
 55137  1  0
 57138  1  0
 58139  1  0
 59140  1  0
 60141  1  0
 61142  1  0
 62143  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       0.287   3.781   2.627  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.992   4.663   1.630  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.209   4.890   0.368  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.112   5.538   0.655  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.139   3.694  -0.552  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.442   2.526   0.009  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.840   2.223   0.098  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.308   1.985   1.257  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.731   2.176  -1.049  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.708   3.363  -0.911  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.673   3.376  -2.079  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.624   4.540  -1.913  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.623   4.603  -3.049  0.00  0.00           C+0
HETATM   14  N   UNK     0      -7.504   5.727  -2.841  0.00  0.00           N+0
HETATM   15  N   UNK     0      -3.472   0.971  -1.284  0.00  0.00           N+0
HETATM   16  C   UNK     0      -4.322   0.186  -0.553  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.562   0.109  -0.966  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.110  -0.636   0.667  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.140  -0.343   1.734  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.208   1.042   2.237  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.910  -1.244   2.954  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.952  -0.928   4.008  0.00  0.00           C+0
HETATM   23  N   UNK     0      -4.362  -2.039   0.324  0.00  0.00           N+0
HETATM   24  C   UNK     0      -3.459  -3.099   0.333  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.780  -4.137   1.013  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.150  -3.170  -0.362  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.331  -3.607  -1.806  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.977  -4.972  -1.893  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.155  -2.639  -2.591  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.303  -3.135  -4.029  0.00  0.00           C+0
HETATM   31  N   UNK     0      -1.245  -4.096   0.299  0.00  0.00           N+0
HETATM   32  C   UNK     0      -1.052  -4.260   1.672  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.079  -5.452   2.146  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.814  -3.168   2.657  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.524  -3.738   4.030  0.00  0.00           C+0
HETATM   36  N   UNK     0       0.203  -2.244   2.223  0.00  0.00           N+0
HETATM   37  C   UNK     0       1.568  -2.548   2.007  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.464  -1.830   2.549  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.081  -3.671   1.176  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.306  -4.271   1.845  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.833  -4.769   3.207  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.693  -5.482   1.037  0.00  0.00           C+0
HETATM   43  N   UNK     0       2.278  -3.328  -0.206  0.00  0.00           N+0
HETATM   44  C   UNK     0       3.397  -2.786  -0.850  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.904  -3.474  -1.807  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.088  -1.502  -0.576  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.476  -1.659  -0.099  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.452  -2.367  -0.953  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.659  -1.695  -2.280  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.799  -2.315  -0.209  0.00  0.00           C+0
HETATM   51  N   UNK     0       4.012  -0.668  -1.757  0.00  0.00           N+0
HETATM   52  C   UNK     0       3.873   0.724  -1.798  0.00  0.00           C+0
HETATM   53  O   UNK     0       4.490   1.378  -2.689  0.00  0.00           O+0
HETATM   54  C   UNK     0       3.031   1.552  -0.857  0.00  0.00           C+0
HETATM   55  C   UNK     0       3.944   2.113   0.143  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.010   3.002  -0.374  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.755   4.382  -0.396  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.697   5.242  -0.868  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.901   4.783  -1.324  0.00  0.00           C+0
HETATM   60  C   UNK     0       7.170   3.448  -1.311  0.00  0.00           C+0
HETATM   61  C   UNK     0       6.226   2.564  -0.837  0.00  0.00           C+0
HETATM   62  N   UNK     0       2.181   2.434  -1.601  0.00  0.00           N+0
HETATM   63  C   UNK     0       1.399   3.526  -1.310  0.00  0.00           C+0
HETATM   64  O   UNK     0       1.799   4.681  -1.775  0.00  0.00           O+0
HETATM   65  H   UNK     0       0.556   4.118   3.673  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.818   3.879   2.573  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.642   2.756   2.542  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.168   5.647   2.170  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.983   4.271   1.442  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.803   5.702  -0.180  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.868   4.875   1.078  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.897   6.451   1.250  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.488   5.939  -0.329  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.680   4.034  -1.318  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.205   1.782   0.425  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.155   2.477  -1.994  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.169   4.319  -0.854  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.250   3.213   0.034  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.165   2.435  -2.285  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.046   3.644  -2.982  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.042   5.492  -1.890  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.189   4.499  -0.952  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.059   4.679  -3.983  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.173   3.641  -3.067  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.001   6.501  -2.374  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.925   5.966  -3.760  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.318   0.611  -2.312  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.071  -0.546   0.986  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.135  -0.628   1.334  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.124   1.082   2.907  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.391   1.360   2.892  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.463   1.724   1.412  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.963  -2.302   2.671  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.919  -0.971   3.412  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.736  -0.014   4.577  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.150  -1.797   4.657  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.916  -0.741   3.452  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.383  -2.211   0.042  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.690  -2.174  -0.354  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.333  -3.684  -2.280  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.289  -5.776  -1.495  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.101  -5.204  -2.970  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.977  -5.009  -1.435  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.152  -2.543  -2.112  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.640  -1.642  -2.696  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.361  -3.607  -4.346  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.594  -2.263  -4.673  0.00  0.00           H+0
HETATM  108  H   UNK     0      -4.123  -3.867  -4.118  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.679  -4.701  -0.340  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.787  -2.640   2.752  0.00  0.00           H+0
HETATM  111  H   UNK     0      -1.297  -3.531   4.777  0.00  0.00           H+0
HETATM  112  H   UNK     0       0.448  -3.338   4.382  0.00  0.00           H+0
HETATM  113  H   UNK     0      -0.341  -4.845   3.898  0.00  0.00           H+0
HETATM  114  H   UNK     0      -0.078  -1.231   2.043  0.00  0.00           H+0
HETATM  115  H   UNK     0       1.334  -4.540   1.223  0.00  0.00           H+0
HETATM  116  H   UNK     0       4.105  -3.567   2.048  0.00  0.00           H+0
HETATM  117  H   UNK     0       2.817  -3.942   3.948  0.00  0.00           H+0
HETATM  118  H   UNK     0       1.875  -5.282   3.107  0.00  0.00           H+0
HETATM  119  H   UNK     0       3.586  -5.502   3.558  0.00  0.00           H+0
HETATM  120  H   UNK     0       3.880  -6.372   1.671  0.00  0.00           H+0
HETATM  121  H   UNK     0       4.595  -5.332   0.416  0.00  0.00           H+0
HETATM  122  H   UNK     0       2.890  -5.790   0.314  0.00  0.00           H+0
HETATM  123  H   UNK     0       1.399  -3.540  -0.812  0.00  0.00           H+0
HETATM  124  H   UNK     0       3.543  -0.918   0.215  0.00  0.00           H+0
HETATM  125  H   UNK     0       5.492  -2.062   0.959  0.00  0.00           H+0
HETATM  126  H   UNK     0       5.887  -0.609   0.060  0.00  0.00           H+0
HETATM  127  H   UNK     0       6.256  -3.458  -1.057  0.00  0.00           H+0
HETATM  128  H   UNK     0       6.137  -2.227  -3.119  0.00  0.00           H+0
HETATM  129  H   UNK     0       7.764  -1.641  -2.532  0.00  0.00           H+0
HETATM  130  H   UNK     0       6.341  -0.636  -2.282  0.00  0.00           H+0
HETATM  131  H   UNK     0       7.633  -2.912   0.728  0.00  0.00           H+0
HETATM  132  H   UNK     0       8.599  -2.806  -0.802  0.00  0.00           H+0
HETATM  133  H   UNK     0       8.026  -1.298   0.115  0.00  0.00           H+0
HETATM  134  H   UNK     0       4.062  -1.187  -2.694  0.00  0.00           H+0
HETATM  135  H   UNK     0       2.339   0.805  -0.367  0.00  0.00           H+0
HETATM  136  H   UNK     0       3.511   2.596   1.032  0.00  0.00           H+0
HETATM  137  H   UNK     0       4.513   1.234   0.589  0.00  0.00           H+0
HETATM  138  H   UNK     0       3.807   4.729  -0.019  0.00  0.00           H+0
HETATM  139  H   UNK     0       5.509   6.316  -0.888  0.00  0.00           H+0
HETATM  140  H   UNK     0       7.673   5.466  -1.708  0.00  0.00           H+0
HETATM  141  H   UNK     0       8.109   3.023  -1.661  0.00  0.00           H+0
HETATM  142  H   UNK     0       6.428   1.500  -0.814  0.00  0.00           H+0
HETATM  143  H   UNK     0       2.169   2.163  -2.660  0.00  0.00           H+0
CONECT    1    2   65   66   67                                             
CONECT    2    1    3   68   69                                             
CONECT    3    2    4    5   70                                             
CONECT    4    3   71   72   73                                             
CONECT    5    3    6   63   74                                             
CONECT    6    5    7   75                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   15   76                                             
CONECT   10    9   11   77   78                                             
CONECT   11   10   12   79   80                                             
CONECT   12   11   13   81   82                                             
CONECT   13   12   14   83   84                                             
CONECT   14   13   85   86                                                  
CONECT   15    9   16   87                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23   88                                             
CONECT   19   18   20   21   89                                             
CONECT   20   19   90   91   92                                             
CONECT   21   19   22   93   94                                             
CONECT   22   21   95   96   97                                             
CONECT   23   18   24   98                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31   99                                             
CONECT   27   26   28   29  100                                             
CONECT   28   27  101  102  103                                             
CONECT   29   27   30  104  105                                             
CONECT   30   29  106  107  108                                             
CONECT   31   26   32  109                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36  110                                             
CONECT   35   34  111  112  113                                             
CONECT   36   34   37  114                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   43  115                                             
CONECT   40   39   41   42  116                                             
CONECT   41   40  117  118  119                                             
CONECT   42   40  120  121  122                                             
CONECT   43   39   44  123                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   51  124                                             
CONECT   47   46   48  125  126                                             
CONECT   48   47   49   50  127                                             
CONECT   49   48  128  129  130                                             
CONECT   50   48  131  132  133                                             
CONECT   51   46   52  134                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   62  135                                             
CONECT   55   54   56  136  137                                             
CONECT   56   55   57   61                                                  
CONECT   57   56   58  138                                                  
CONECT   58   57   59  139                                                  
CONECT   59   58   60  140                                                  
CONECT   60   59   61  141                                                  
CONECT   61   60   56  142                                                  
CONECT   62   54   63  143                                                  
CONECT   63   62   64    5                                                  
CONECT   64   63                                                            
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    2                                                            
CONECT   69    2                                                            
CONECT   70    3                                                            
CONECT   71    4                                                            
CONECT   72    4                                                            
CONECT   73    4                                                            
CONECT   74    5                                                            
CONECT   75    6                                                            
CONECT   76    9                                                            
CONECT   77   10                                                            
CONECT   78   10                                                            
CONECT   79   11                                                            
CONECT   80   11                                                            
CONECT   81   12                                                            
CONECT   82   12                                                            
CONECT   83   13                                                            
CONECT   84   13                                                            
CONECT   85   14                                                            
CONECT   86   14                                                            
CONECT   87   15                                                            
CONECT   88   18                                                            
CONECT   89   19                                                            
CONECT   90   20                                                            
CONECT   91   20                                                            
CONECT   92   20                                                            
CONECT   93   21                                                            
CONECT   94   21                                                            
CONECT   95   22                                                            
CONECT   96   22                                                            
CONECT   97   22                                                            
CONECT   98   23                                                            
CONECT   99   26                                                            
CONECT  100   27                                                            
CONECT  101   28                                                            
CONECT  102   28                                                            
CONECT  103   28                                                            
CONECT  104   29                                                            
CONECT  105   29                                                            
CONECT  106   30                                                            
CONECT  107   30                                                            
CONECT  108   30                                                            
CONECT  109   31                                                            
CONECT  110   34                                                            
CONECT  111   35                                                            
CONECT  112   35                                                            
CONECT  113   35                                                            
CONECT  114   36                                                            
CONECT  115   39                                                            
CONECT  116   40                                                            
CONECT  117   41                                                            
CONECT  118   41                                                            
CONECT  119   41                                                            
CONECT  120   42                                                            
CONECT  121   42                                                            
CONECT  122   42                                                            
CONECT  123   43                                                            
CONECT  124   46                                                            
CONECT  125   47                                                            
CONECT  126   47                                                            
CONECT  127   48                                                            
CONECT  128   49                                                            
CONECT  129   49                                                            
CONECT  130   49                                                            
CONECT  131   50                                                            
CONECT  132   50                                                            
CONECT  133   50                                                            
CONECT  134   51                                                            
CONECT  135   54                                                            
CONECT  136   55                                                            
CONECT  137   55                                                            
CONECT  138   57                                                            
CONECT  139   58                                                            
CONECT  140   59                                                            
CONECT  141   60                                                            
CONECT  142   61                                                            
CONECT  143   62                                                            
MASTER        0    0    0    0    0    0    0    0  143    0  288    0
END

RDKit          3D

143144  0  0  0  0  0  0  0  0999 V2000
    0.2874    3.7810    2.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9916    4.6628    1.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2091    4.8902    0.3682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1116    5.5384    0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386    3.6944   -0.5524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4422    2.5259    0.0090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400    2.2226    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081    1.9848    1.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309    2.1757   -1.0490 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7082    3.3629   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6730    3.3760   -2.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6238    4.5399   -1.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6228    4.6032   -3.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5040    5.7268   -2.8412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4720    0.9714   -1.2842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3217    0.1862   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5616    0.1094   -0.9656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1104   -0.6358    0.6673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1397   -0.3427    1.7338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2077    1.0421    2.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9097   -1.2436    2.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9522   -0.9280    4.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3624   -2.0391    0.3236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4588   -3.0985    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7801   -4.1367    1.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499   -3.1702   -0.3621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3312   -3.6068   -1.8059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9765   -4.9720   -1.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1551   -2.6386   -2.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3029   -3.1346   -4.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2446   -4.0956    0.2993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520   -4.2601    1.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787   -5.4517    2.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138   -3.1684    2.6569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5241   -3.7383    4.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2031   -2.2440    2.2226 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682   -2.5484    2.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -1.8301    2.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811   -3.6707    1.1759 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3058   -4.2714    1.8453 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8335   -4.7690    3.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933   -5.4820    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782   -3.3275   -0.2058 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969   -2.7861   -0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -3.4745   -1.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882   -1.5020   -0.5760 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4764   -1.6588   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4525   -2.3668   -0.9527 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6586   -1.6951   -2.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -2.3152   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120   -0.6678   -1.7566 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731    0.7238   -1.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4896    1.3781   -2.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0312    1.5521   -0.8574 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9443    2.1134    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0103    3.0025   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7553    4.3820   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    5.2425   -0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9008    4.7829   -1.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1703    3.4477   -1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2265    2.5643   -0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    2.4342   -1.6008 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994    3.5257   -1.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992    4.6806   -1.7754 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557    4.1177    3.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181    3.8789    2.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419    2.7562    2.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676    5.6472    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829    4.2712    1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032    5.7020   -0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683    4.8750    1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    6.4507    1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881    5.9392   -0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6804    4.0342   -1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049    1.7818    0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549    2.4769   -1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693    4.3190   -0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2496    3.2131    0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1649    2.4349   -2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0462    3.6443   -2.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0417    5.4917   -1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1885    4.4989   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0595    4.6792   -3.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1726    3.6407   -3.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0006    6.5008   -2.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9249    5.9659   -3.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3178    0.6107   -2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0715   -0.5457    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1347   -0.6282    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1239    1.0821    2.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3908    1.3602    2.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4628    1.7239    1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9626   -2.3019    2.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9188   -0.9707    3.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7361   -0.0139    4.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1504   -1.7973    4.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9163   -0.7412    3.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3826   -2.2109    0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904   -2.1736   -0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -3.6838   -2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889   -5.7757   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013   -5.2039   -2.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9769   -5.0087   -1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1515   -2.5435   -2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398   -1.6423   -2.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609   -3.6066   -4.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5943   -2.2628   -4.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1228   -3.8668   -4.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6785   -4.7010   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868   -2.6401    2.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968   -3.5306    4.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4484   -3.3377    4.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409   -4.8449    3.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780   -1.2312    2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343   -4.5403    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051   -3.5667    2.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8175   -3.9417    3.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753   -5.2816    3.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855   -5.5022    3.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8804   -6.3718    1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5951   -5.3315    0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8905   -5.7898    0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994   -3.5398   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5433   -0.9176    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918   -2.0616    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8868   -0.6087    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2563   -3.4578   -1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.2268   -3.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7638   -1.6414   -2.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3412   -0.6364   -2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6331   -2.9119    0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.8060   -0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0257   -1.2978    0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618   -1.1873   -2.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388    0.8048   -0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106    2.5958    1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135    1.2339    0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8071    4.7290   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5086    6.3163   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6729    5.4660   -1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1094    3.0235   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4276    1.5001   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1688    2.1630   -2.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 26 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 39 43  1  0
 43 44  1  0
 44 45  2  0
 44 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  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 54 62  1  0
 62 63  1  0
 63 64  2  0
 63  5  1  0
 61 56  1  0
  1 65  1  0
  1 66  1  0
  1 67  1  0
  2 68  1  0
  2 69  1  0
  3 70  1  6
  4 71  1  0
  4 72  1  0
  4 73  1  0
  5 74  1  6
  6 75  1  0
  9 76  1  6
 10 77  1  0
 10 78  1  0
 11 79  1  0
 11 80  1  0
 12 81  1  0
 12 82  1  0
 13 83  1  0
 13 84  1  0
 14 85  1  0
 14 86  1  0
 15 87  1  0
 18 88  1  1
 19 89  1  6
 20 90  1  0
 20 91  1  0
 20 92  1  0
 21 93  1  0
 21 94  1  0
 22 95  1  0
 22 96  1  0
 22 97  1  0
 23 98  1  0
 26 99  1  6
 27100  1  6
 28101  1  0
 28102  1  0
 28103  1  0
 29104  1  0
 29105  1  0
 30106  1  0
 30107  1  0
 30108  1  0
 31109  1  0
 34110  1  1
 35111  1  0
 35112  1  0
 35113  1  0
 36114  1  0
 39115  1  6
 40116  1  1
 41117  1  0
 41118  1  0
 41119  1  0
 42120  1  0
 42121  1  0
 42122  1  0
 43123  1  0
 46124  1  1
 47125  1  0
 47126  1  0
 48127  1  6
 49128  1  0
 49129  1  0
 49130  1  0
 50131  1  0
 50132  1  0
 50133  1  0
 51134  1  0
 54135  1  1
 55136  1  0
 55137  1  0
 57138  1  0
 58139  1  0
 59140  1  0
 60141  1  0
 61142  1  0
 62143  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₇H₇₉N₉O₈

Average Mass

898.2040 Da

Monoisotopic Mass

897.60516 Da

IUPAC Name

(3S,6R,9S,12R,15S,18R,21R,24S)-3-(4-aminobutyl)-21-benzyl-6-[(2R)-butan-2-yl]-9,24-bis[(2S)-butan-2-yl]-12-methyl-18-(2-methylpropyl)-15-(propan-2-yl)-1,4,7,10,13,16,19,22-octaazacyclotetracosan-2,5,8,11,14,17,20,23-octone

Traditional Name

(3S,6R,9S,12R,15S,18R,21R,24S)-3-(4-aminobutyl)-21-benzyl-6-[(2R)-butan-2-yl]-9,24-bis[(2S)-butan-2-yl]-15-isopropyl-12-methyl-18-(2-methylpropyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosan-2,5,8,11,14,17,20,23-octone

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](NC1=O)[C@H](C)CC)[C@@H](C)CC)C(C)C

InChI Identifier

InChI=1S/C47H79N9O8/c1-12-28(8)37-46(63)52-35(25-32-20-16-15-17-21-32)42(59)51-34(24-26(4)5)43(60)53-36(27(6)7)44(61)49-31(11)40(57)54-39(30(10)14-3)47(64)56-38(29(9)13-2)45(62)50-33(41(58)55-37)22-18-19-23-48/h15-17,20-21,26-31,33-39H,12-14,18-19,22-25,48H2,1-11H3,(H,49,61)(H,50,62)(H,51,59)(H,52,63)(H,53,60)(H,54,57)(H,55,58)(H,56,64)/t28-,29+,30-,31+,33-,34+,35+,36-,37-,38+,39-/m0/s1

InChI Key

NUFGXXTYECLQGB-VIKOQBBKSA-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 sp.	NPAtlas	23745669

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	3.06	ALOGPS
logP	3.37	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	11.63	ChemAxon
pKa (Strongest Basic)	10.19	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	258.82 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	243.77 m³·mol⁻¹	ChemAxon
Polarizability	100.1 Å³	ChemAxon
Number of Rings	2	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

NPA012867

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30770949

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71764362

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Surugamide E (NP0011817)

MOL for NP0011817 (Surugamide E)

3D MOL for NP0011817 (Surugamide E)

3D SDF for NP0011817 (Surugamide E)

3D-SDF for NP0011817 (Surugamide E)

PDB for NP0011817 (Surugamide E)

3D PDB for NP0011817 (Surugamide E)

SMILES for NP0011817 (Surugamide E)

INCHI for NP0011817 (Surugamide E)

Structure for NP0011817 (Surugamide E)

3D Structure for NP0011817 (Surugamide E)