NP-MRD: Showing NP-Card for Micropeptin EI992 (NP0004248)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 01:44:23 UTC

Updated at

2021-07-15 16:48:39 UTC

NP-MRD ID

NP0004248

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Micropeptin EI992

Provided By

NPAtlas

Description

Micropeptin EI992 is found in Microcystis aeruginosa and Nostoc edaphicum. Based on a literature review very few articles have been published on (3S)-3-{[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-8-[(2S)-butan-2-yl]-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-C-hydroxycarbonimidoyl}-3-[(1-hydroxybutylidene)amino]propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117513D          

139142  0  0  0  0            999 V2000
    9.4518   -4.4935   -4.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6608   -4.3387   -3.2532 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2718   -2.8997   -3.0260 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5058   -2.8138   -1.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3013   -3.8703   -1.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003   -1.5863   -1.2563 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2762   -1.5553   -0.0330 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0612   -0.7741    0.9955 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2750    0.6160    0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9995    1.3873    1.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7356    1.1712   -0.5929 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9160   -0.9227   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992   -0.5348   -1.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0966   -0.7988    0.9749 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578   -0.1819    0.9078 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7795    1.0561    1.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297    0.9141    2.9375 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    2.3626    1.2816 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    2.7802    0.6312 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8618    4.1507    1.1332 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8858    5.2087    0.8496 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4331    6.5743    1.3305 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1908    6.6215    2.7517 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7519    7.4974    3.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764    7.4985    4.8799 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6377    8.4414    2.8913 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4539    2.8184   -0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5709    2.4403   -1.3064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997    3.2453   -1.7940 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9057    3.0151   -1.8309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3470    3.1194   -3.3016 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7963    2.9423   -3.4292 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4585    1.8325   -2.7012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5108    0.6827   -3.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7002    1.4367   -1.4544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997    1.5729   -1.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098    0.8349   -1.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5786    0.9829   -0.4188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2445    2.0780    0.3418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1129    3.0396   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4576    2.8063   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2494    3.7615   -1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7664    4.9711   -1.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4140    5.1680   -1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6101    4.2350   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5452   -0.0326   -0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5052    0.3246   -1.7306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4574   -1.4295   -0.7621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5416   -2.2522   -1.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4422   -2.1349   -0.0385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8109   -2.3663    1.4045 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0356   -3.1309    1.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2152   -2.4402    1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4279   -3.0522    1.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4153   -4.4356    2.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6038   -5.1239    2.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2466   -5.1454    1.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0469   -4.5037    1.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651   -3.3046   -0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194   -4.1359   -1.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660   -3.5914   -0.8006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5112   -3.2697    0.2456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2634   -4.5509    0.9989 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3014   -5.5773    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111   -4.4246    2.1985 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7195   -5.8248    2.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719   -2.7580   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998   -2.8165   -1.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7164   -2.2723    0.5379 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -1.2242    1.4201 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5181   -0.5930    1.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5473   -4.3694   -4.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1323   -3.7624   -5.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3205   -5.5257   -4.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7640   -4.9875   -3.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2763   -4.7067   -2.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6946   -2.4968   -3.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2449   -2.3313   -2.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1705   -0.7265   -1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1333   -2.5722    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0110   -1.2967    1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214   -0.7103    1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1440    1.9608   -1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4373   -1.1529    1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530   -0.0080   -0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1804    3.1294    1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    2.1277    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903    4.4830    0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865    4.0765    2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482    5.3339   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    5.0155    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1776    7.3579    1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083    6.8751    0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201    7.7985    5.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5316    7.1973    5.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    8.4295    3.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2285    9.1284    2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955    3.8398   -2.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4184    3.7153   -1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619    4.1065   -3.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026    2.2952   -3.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0026    2.7542   -4.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3083    3.9402   -3.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4762    2.1110   -2.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8459    0.9510   -4.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1015    0.3813    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4471    2.6506    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8579    1.6493    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9192    1.8601   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3192    3.5695   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3879    5.7311   -1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0173    6.1252   -1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5638    4.4379   -0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6455   -3.2276   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4861   -1.6328   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3982   -2.3829   -2.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5681   -1.4011    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9084   -1.3577    1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961   -2.8711    1.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2294   -1.3431    1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3574   -2.5198    2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4832   -4.6234    2.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2278   -6.2426    1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118   -5.0873    1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0983   -4.0619   -1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199   -2.4707    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778   -4.9700    1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828   -5.3023   -0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337   -6.5439    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770   -5.7696   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326   -3.7324    2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364   -4.0761    1.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325   -5.7218    3.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291   -6.3912    2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2443   -6.3241    2.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604   -1.6450    2.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577   -1.2228    2.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285    0.3412    2.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1527   -0.2324    1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  3  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 38 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  2  0  0  0  0
 50 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 62 67  1  0  0  0  0
 67 68  2  0  0  0  0
 67 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 15  1  0  0  0  0
 36 30  1  0  0  0  0
 45 40  1  0  0  0  0
 58 52  1  0  0  0  0
  1 72  1  0  0  0  0
  1 73  1  0  0  0  0
  1 74  1  0  0  0  0
  2 75  1  0  0  0  0
  2 76  1  0  0  0  0
  3 77  1  0  0  0  0
  3 78  1  0  0  0  0
  6 79  1  0  0  0  0
  7 80  1  1  0  0  0
  8 81  1  0  0  0  0
  8 82  1  0  0  0  0
 11 83  1  0  0  0  0
 14 84  1  0  0  0  0
 15 85  1  6  0  0  0
 18 86  1  0  0  0  0
 19 87  1  6  0  0  0
 20 88  1  0  0  0  0
 20 89  1  0  0  0  0
 21 90  1  0  0  0  0
 21 91  1  0  0  0  0
 22 92  1  0  0  0  0
 22 93  1  0  0  0  0
 25 94  1  0  0  0  0
 25 95  1  0  0  0  0
 26 96  1  0  0  0  0
 26 97  1  0  0  0  0
 29 98  1  0  0  0  0
 30 99  1  1  0  0  0
 31100  1  0  0  0  0
 31101  1  0  0  0  0
 32102  1  0  0  0  0
 32103  1  0  0  0  0
 33104  1  1  0  0  0
 34105  1  0  0  0  0
 38106  1  1  0  0  0
 39107  1  0  0  0  0
 39108  1  0  0  0  0
 41109  1  0  0  0  0
 42110  1  0  0  0  0
 43111  1  0  0  0  0
 44112  1  0  0  0  0
 45113  1  0  0  0  0
 49114  1  0  0  0  0
 49115  1  0  0  0  0
 49116  1  0  0  0  0
 50117  1  1  0  0  0
 51118  1  0  0  0  0
 51119  1  0  0  0  0
 53120  1  0  0  0  0
 54121  1  0  0  0  0
 56122  1  0  0  0  0
 57123  1  0  0  0  0
 58124  1  0  0  0  0
 61125  1  0  0  0  0
 62126  1  1  0  0  0
 63127  1  1  0  0  0
 64128  1  0  0  0  0
 64129  1  0  0  0  0
 64130  1  0  0  0  0
 65131  1  0  0  0  0
 65132  1  0  0  0  0
 66133  1  0  0  0  0
 66134  1  0  0  0  0
 66135  1  0  0  0  0
 70136  1  1  0  0  0
 71137  1  0  0  0  0
 71138  1  0  0  0  0
 71139  1  0  0  0  0
M  END

     RDKit          3D

139142  0  0  0  0  0  0  0  0999 V2000
    9.4518   -4.4935   -4.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6608   -4.3387   -3.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2718   -2.8997   -3.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5058   -2.8138   -1.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3013   -3.8703   -1.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003   -1.5863   -1.2563 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2762   -1.5553   -0.0330 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0612   -0.7741    0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    0.6160    0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9995    1.3873    1.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7356    1.1712   -0.5929 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9160   -0.9227   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992   -0.5348   -1.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0966   -0.7988    0.9749 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578   -0.1819    0.9078 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7795    1.0561    1.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297    0.9141    2.9375 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    2.3626    1.2816 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    2.7802    0.6312 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8618    4.1507    1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858    5.2087    0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331    6.5743    1.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    6.6215    2.7517 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7519    7.4974    3.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764    7.4985    4.8799 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6377    8.4414    2.8913 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4539    2.8184   -0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5709    2.4403   -1.3064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997    3.2453   -1.7940 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9057    3.0151   -1.8309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3470    3.1194   -3.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7963    2.9423   -3.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4585    1.8325   -2.7012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5108    0.6827   -3.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7002    1.4367   -1.4544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997    1.5729   -1.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098    0.8349   -1.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5786    0.9829   -0.4188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2445    2.0780    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1129    3.0396   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4576    2.8063   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2494    3.7615   -1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7664    4.9711   -1.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4140    5.1680   -1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6101    4.2350   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5452   -0.0326   -0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5052    0.3246   -1.7306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4574   -1.4295   -0.7621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5416   -2.2522   -1.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4422   -2.1349   -0.0385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8109   -2.3663    1.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0356   -3.1309    1.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2152   -2.4402    1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4279   -3.0522    1.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4153   -4.4356    2.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6038   -5.1239    2.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2466   -5.1454    1.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0469   -4.5037    1.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651   -3.3046   -0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194   -4.1359   -1.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660   -3.5914   -0.8006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5112   -3.2697    0.2456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2634   -4.5509    0.9989 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3014   -5.5773    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111   -4.4246    2.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7195   -5.8248    2.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719   -2.7580   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998   -2.8165   -1.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7164   -2.2723    0.5379 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -1.2242    1.4201 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5181   -0.5930    1.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5473   -4.3694   -4.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1323   -3.7624   -5.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3205   -5.5257   -4.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7640   -4.9875   -3.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2763   -4.7067   -2.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6946   -2.4968   -3.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2449   -2.3313   -2.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1705   -0.7265   -1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1333   -2.5722    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0110   -1.2967    1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214   -0.7103    1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1440    1.9608   -1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4373   -1.1529    1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530   -0.0080   -0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1804    3.1294    1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    2.1277    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903    4.4830    0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865    4.0765    2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482    5.3339   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    5.0155    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1776    7.3579    1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083    6.8751    0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201    7.7985    5.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5316    7.1973    5.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    8.4295    3.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2285    9.1284    2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955    3.8398   -2.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4184    3.7153   -1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619    4.1065   -3.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026    2.2952   -3.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0026    2.7542   -4.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3083    3.9402   -3.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4762    2.1110   -2.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8459    0.9510   -4.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1015    0.3813    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4471    2.6506    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8579    1.6493    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9192    1.8601   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3192    3.5695   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3879    5.7311   -1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0173    6.1252   -1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5638    4.4379   -0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6455   -3.2276   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4861   -1.6328   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3982   -2.3829   -2.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5681   -1.4011    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9084   -1.3577    1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961   -2.8711    1.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2294   -1.3431    1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3574   -2.5198    2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4832   -4.6234    2.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2278   -6.2426    1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118   -5.0873    1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0983   -4.0619   -1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199   -2.4707    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778   -4.9700    1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828   -5.3023   -0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337   -6.5439    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770   -5.7696   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326   -3.7324    2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364   -4.0761    1.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325   -5.7218    3.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291   -6.3912    2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2443   -6.3241    2.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604   -1.6450    2.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577   -1.2228    2.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285    0.3412    2.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1527   -0.2324    1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  7 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 19 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 38 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 55 57  1  0
 57 58  2  0
 50 59  1  0
 59 60  2  0
 59 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 63 65  1  0
 65 66  1  0
 62 67  1  0
 67 68  2  0
 67 69  1  0
 69 70  1  0
 70 71  1  0
 70 15  1  0
 36 30  1  0
 45 40  1  0
 58 52  1  0
  1 72  1  0
  1 73  1  0
  1 74  1  0
  2 75  1  0
  2 76  1  0
  3 77  1  0
  3 78  1  0
  6 79  1  0
  7 80  1  1
  8 81  1  0
  8 82  1  0
 11 83  1  0
 14 84  1  0
 15 85  1  6
 18 86  1  0
 19 87  1  6
 20 88  1  0
 20 89  1  0
 21 90  1  0
 21 91  1  0
 22 92  1  0
 22 93  1  0
 25 94  1  0
 25 95  1  0
 26 96  1  0
 26 97  1  0
 29 98  1  0
 30 99  1  1
 31100  1  0
 31101  1  0
 32102  1  0
 32103  1  0
 33104  1  1
 34105  1  0
 38106  1  1
 39107  1  0
 39108  1  0
 41109  1  0
 42110  1  0
 43111  1  0
 44112  1  0
 45113  1  0
 49114  1  0
 49115  1  0
 49116  1  0
 50117  1  1
 51118  1  0
 51119  1  0
 53120  1  0
 54121  1  0
 56122  1  0
 57123  1  0
 58124  1  0
 61125  1  0
 62126  1  1
 63127  1  1
 64128  1  0
 64129  1  0
 64130  1  0
 65131  1  0
 65132  1  0
 66133  1  0
 66134  1  0
 66135  1  0
 70136  1  1
 71137  1  0
 71138  1  0
 71139  1  0
M  END


  Mrv1652307012117513D          

139142  0  0  0  0            999 V2000
    9.4518   -4.4935   -4.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6608   -4.3387   -3.2532 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2718   -2.8997   -3.0260 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5058   -2.8138   -1.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3013   -3.8703   -1.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003   -1.5863   -1.2563 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2762   -1.5553   -0.0330 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0612   -0.7741    0.9955 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2750    0.6160    0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9995    1.3873    1.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7356    1.1712   -0.5929 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9160   -0.9227   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992   -0.5348   -1.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0966   -0.7988    0.9749 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578   -0.1819    0.9078 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7795    1.0561    1.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297    0.9141    2.9375 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    2.3626    1.2816 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    2.7802    0.6312 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8618    4.1507    1.1332 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8858    5.2087    0.8496 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4331    6.5743    1.3305 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1908    6.6215    2.7517 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7519    7.4974    3.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764    7.4985    4.8799 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6377    8.4414    2.8913 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4539    2.8184   -0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5709    2.4403   -1.3064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997    3.2453   -1.7940 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9057    3.0151   -1.8309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3470    3.1194   -3.3016 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7963    2.9423   -3.4292 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4585    1.8325   -2.7012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5108    0.6827   -3.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7002    1.4367   -1.4544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997    1.5729   -1.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098    0.8349   -1.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5786    0.9829   -0.4188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2445    2.0780    0.3418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1129    3.0396   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4576    2.8063   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2494    3.7615   -1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7664    4.9711   -1.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4140    5.1680   -1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6101    4.2350   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5452   -0.0326   -0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5052    0.3246   -1.7306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4574   -1.4295   -0.7621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5416   -2.2522   -1.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4422   -2.1349   -0.0385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8109   -2.3663    1.4045 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0356   -3.1309    1.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2152   -2.4402    1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4279   -3.0522    1.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4153   -4.4356    2.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6038   -5.1239    2.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2466   -5.1454    1.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0469   -4.5037    1.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651   -3.3046   -0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194   -4.1359   -1.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660   -3.5914   -0.8006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5112   -3.2697    0.2456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2634   -4.5509    0.9989 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3014   -5.5773    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111   -4.4246    2.1985 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7195   -5.8248    2.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719   -2.7580   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998   -2.8165   -1.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7164   -2.2723    0.5379 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -1.2242    1.4201 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5181   -0.5930    1.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5473   -4.3694   -4.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1323   -3.7624   -5.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3205   -5.5257   -4.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7640   -4.9875   -3.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2763   -4.7067   -2.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6946   -2.4968   -3.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2449   -2.3313   -2.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1705   -0.7265   -1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1333   -2.5722    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0110   -1.2967    1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214   -0.7103    1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1440    1.9608   -1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4373   -1.1529    1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530   -0.0080   -0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1804    3.1294    1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    2.1277    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903    4.4830    0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865    4.0765    2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482    5.3339   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    5.0155    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1776    7.3579    1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083    6.8751    0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201    7.7985    5.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5316    7.1973    5.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    8.4295    3.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2285    9.1284    2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955    3.8398   -2.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4184    3.7153   -1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619    4.1065   -3.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026    2.2952   -3.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0026    2.7542   -4.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3083    3.9402   -3.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4762    2.1110   -2.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8459    0.9510   -4.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1015    0.3813    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4471    2.6506    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8579    1.6493    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9192    1.8601   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3192    3.5695   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3879    5.7311   -1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0173    6.1252   -1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5638    4.4379   -0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6455   -3.2276   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4861   -1.6328   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3982   -2.3829   -2.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5681   -1.4011    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9084   -1.3577    1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961   -2.8711    1.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2294   -1.3431    1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3574   -2.5198    2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4832   -4.6234    2.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2278   -6.2426    1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118   -5.0873    1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0983   -4.0619   -1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199   -2.4707    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778   -4.9700    1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828   -5.3023   -0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337   -6.5439    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770   -5.7696   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326   -3.7324    2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364   -4.0761    1.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325   -5.7218    3.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291   -6.3912    2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2443   -6.3241    2.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604   -1.6450    2.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577   -1.2228    2.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285    0.3412    2.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1527   -0.2324    1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  3  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 38 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  2  0  0  0  0
 50 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 62 67  1  0  0  0  0
 67 68  2  0  0  0  0
 67 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 15  1  0  0  0  0
 36 30  1  0  0  0  0
 45 40  1  0  0  0  0
 58 52  1  0  0  0  0
  1 72  1  0  0  0  0
  1 73  1  0  0  0  0
  1 74  1  0  0  0  0
  2 75  1  0  0  0  0
  2 76  1  0  0  0  0
  3 77  1  0  0  0  0
  3 78  1  0  0  0  0
  6 79  1  0  0  0  0
  7 80  1  1  0  0  0
  8 81  1  0  0  0  0
  8 82  1  0  0  0  0
 11 83  1  0  0  0  0
 14 84  1  0  0  0  0
 15 85  1  6  0  0  0
 18 86  1  0  0  0  0
 19 87  1  6  0  0  0
 20 88  1  0  0  0  0
 20 89  1  0  0  0  0
 21 90  1  0  0  0  0
 21 91  1  0  0  0  0
 22 92  1  0  0  0  0
 22 93  1  0  0  0  0
 25 94  1  0  0  0  0
 25 95  1  0  0  0  0
 26 96  1  0  0  0  0
 26 97  1  0  0  0  0
 29 98  1  0  0  0  0
 30 99  1  1  0  0  0
 31100  1  0  0  0  0
 31101  1  0  0  0  0
 32102  1  0  0  0  0
 32103  1  0  0  0  0
 33104  1  1  0  0  0
 34105  1  0  0  0  0
 38106  1  1  0  0  0
 39107  1  0  0  0  0
 39108  1  0  0  0  0
 41109  1  0  0  0  0
 42110  1  0  0  0  0
 43111  1  0  0  0  0
 44112  1  0  0  0  0
 45113  1  0  0  0  0
 49114  1  0  0  0  0
 49115  1  0  0  0  0
 49116  1  0  0  0  0
 50117  1  1  0  0  0
 51118  1  0  0  0  0
 51119  1  0  0  0  0
 53120  1  0  0  0  0
 54121  1  0  0  0  0
 56122  1  0  0  0  0
 57123  1  0  0  0  0
 58124  1  0  0  0  0
 61125  1  0  0  0  0
 62126  1  1  0  0  0
 63127  1  1  0  0  0
 64128  1  0  0  0  0
 64129  1  0  0  0  0
 64130  1  0  0  0  0
 65131  1  0  0  0  0
 65132  1  0  0  0  0
 66133  1  0  0  0  0
 66134  1  0  0  0  0
 66135  1  0  0  0  0
 70136  1  1  0  0  0
 71137  1  0  0  0  0
 71138  1  0  0  0  0
 71139  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004248

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]2([H])C(=O)N([C@]([H])(O[H])C([H])([H])C2([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C48H68N10O13/c1-6-12-36(60)52-33(25-38(62)63)42(65)56-40-27(4)71-47(70)39(26(3)7-2)55-43(66)34(23-29-16-18-30(59)19-17-29)57(5)46(69)35(24-28-13-9-8-10-14-28)58-37(61)21-20-32(45(58)68)54-41(64)31(53-44(40)67)15-11-22-51-48(49)50/h8-10,13-14,16-19,26-27,31-35,37,39-40,59,61H,6-7,11-12,15,20-25H2,1-5H3,(H,52,60)(H,53,67)(H,54,64)(H,55,66)(H,56,65)(H,62,63)(H4,49,50,51)/t26-,27+,31-,32-,33-,34-,35-,37+,39-,40-/m0/s1

> <INCHI_KEY>
YISRXUQQIVQAHS-QYVAUQPQSA-N

> <FORMULA>
C48H68N10O13

> <MOLECULAR_WEIGHT>
993.129

> <EXACT_MASS>
992.49673229

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
104.12638017346111

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-{[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-8-[(2S)-butan-2-yl]-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-3-butanamidopropanoic acid

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
-1.8076710557822246

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.477740816293935

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.674137025352739

> <JCHEM_PKA_STRONGEST_BASIC>
10.737275895794962

> <JCHEM_POLAR_SURFACE_AREA>
354.58

> <JCHEM_REFRACTIVITY>
253.13369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-{[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-8-[(2S)-butan-2-yl]-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-3-butanamidopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

139142  0  0  0  0  0  0  0  0999 V2000
    9.4518   -4.4935   -4.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6608   -4.3387   -3.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2718   -2.8997   -3.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5058   -2.8138   -1.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3013   -3.8703   -1.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003   -1.5863   -1.2563 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2762   -1.5553   -0.0330 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0612   -0.7741    0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    0.6160    0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9995    1.3873    1.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7356    1.1712   -0.5929 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9160   -0.9227   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992   -0.5348   -1.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0966   -0.7988    0.9749 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578   -0.1819    0.9078 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7795    1.0561    1.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297    0.9141    2.9375 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    2.3626    1.2816 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    2.7802    0.6312 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8618    4.1507    1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858    5.2087    0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331    6.5743    1.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    6.6215    2.7517 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7519    7.4974    3.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764    7.4985    4.8799 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6377    8.4414    2.8913 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4539    2.8184   -0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5709    2.4403   -1.3064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997    3.2453   -1.7940 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9057    3.0151   -1.8309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3470    3.1194   -3.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7963    2.9423   -3.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4585    1.8325   -2.7012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5108    0.6827   -3.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7002    1.4367   -1.4544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997    1.5729   -1.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098    0.8349   -1.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5786    0.9829   -0.4188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2445    2.0780    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1129    3.0396   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4576    2.8063   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2494    3.7615   -1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7664    4.9711   -1.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4140    5.1680   -1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6101    4.2350   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5452   -0.0326   -0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5052    0.3246   -1.7306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4574   -1.4295   -0.7621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5416   -2.2522   -1.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4422   -2.1349   -0.0385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8109   -2.3663    1.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0356   -3.1309    1.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2152   -2.4402    1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4279   -3.0522    1.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4153   -4.4356    2.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6038   -5.1239    2.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2466   -5.1454    1.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0469   -4.5037    1.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651   -3.3046   -0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194   -4.1359   -1.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660   -3.5914   -0.8006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5112   -3.2697    0.2456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2634   -4.5509    0.9989 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3014   -5.5773    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111   -4.4246    2.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7195   -5.8248    2.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719   -2.7580   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998   -2.8165   -1.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7164   -2.2723    0.5379 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -1.2242    1.4201 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5181   -0.5930    1.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5473   -4.3694   -4.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1323   -3.7624   -5.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3205   -5.5257   -4.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7640   -4.9875   -3.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2763   -4.7067   -2.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6946   -2.4968   -3.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2449   -2.3313   -2.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1705   -0.7265   -1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1333   -2.5722    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0110   -1.2967    1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214   -0.7103    1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1440    1.9608   -1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4373   -1.1529    1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530   -0.0080   -0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1804    3.1294    1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    2.1277    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903    4.4830    0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865    4.0765    2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482    5.3339   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    5.0155    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1776    7.3579    1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083    6.8751    0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201    7.7985    5.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5316    7.1973    5.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    8.4295    3.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2285    9.1284    2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955    3.8398   -2.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4184    3.7153   -1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619    4.1065   -3.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026    2.2952   -3.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0026    2.7542   -4.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3083    3.9402   -3.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4762    2.1110   -2.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8459    0.9510   -4.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1015    0.3813    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4471    2.6506    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8579    1.6493    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9192    1.8601   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3192    3.5695   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3879    5.7311   -1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0173    6.1252   -1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5638    4.4379   -0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6455   -3.2276   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4861   -1.6328   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3982   -2.3829   -2.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5681   -1.4011    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9084   -1.3577    1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961   -2.8711    1.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2294   -1.3431    1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3574   -2.5198    2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4832   -4.6234    2.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2278   -6.2426    1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118   -5.0873    1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0983   -4.0619   -1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199   -2.4707    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778   -4.9700    1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828   -5.3023   -0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337   -6.5439    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770   -5.7696   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326   -3.7324    2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364   -4.0761    1.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325   -5.7218    3.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291   -6.3912    2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2443   -6.3241    2.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604   -1.6450    2.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577   -1.2228    2.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285    0.3412    2.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1527   -0.2324    1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  7 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 19 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 38 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 55 57  1  0
 57 58  2  0
 50 59  1  0
 59 60  2  0
 59 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 63 65  1  0
 65 66  1  0
 62 67  1  0
 67 68  2  0
 67 69  1  0
 69 70  1  0
 70 71  1  0
 70 15  1  0
 36 30  1  0
 45 40  1  0
 58 52  1  0
  1 72  1  0
  1 73  1  0
  1 74  1  0
  2 75  1  0
  2 76  1  0
  3 77  1  0
  3 78  1  0
  6 79  1  0
  7 80  1  1
  8 81  1  0
  8 82  1  0
 11 83  1  0
 14 84  1  0
 15 85  1  6
 18 86  1  0
 19 87  1  6
 20 88  1  0
 20 89  1  0
 21 90  1  0
 21 91  1  0
 22 92  1  0
 22 93  1  0
 25 94  1  0
 25 95  1  0
 26 96  1  0
 26 97  1  0
 29 98  1  0
 30 99  1  1
 31100  1  0
 31101  1  0
 32102  1  0
 32103  1  0
 33104  1  1
 34105  1  0
 38106  1  1
 39107  1  0
 39108  1  0
 41109  1  0
 42110  1  0
 43111  1  0
 44112  1  0
 45113  1  0
 49114  1  0
 49115  1  0
 49116  1  0
 50117  1  1
 51118  1  0
 51119  1  0
 53120  1  0
 54121  1  0
 56122  1  0
 57123  1  0
 58124  1  0
 61125  1  0
 62126  1  1
 63127  1  1
 64128  1  0
 64129  1  0
 64130  1  0
 65131  1  0
 65132  1  0
 66133  1  0
 66134  1  0
 66135  1  0
 70136  1  1
 71137  1  0
 71138  1  0
 71139  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       9.452  -4.494  -4.539  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.661  -4.339  -3.253  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.272  -2.900  -3.026  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.506  -2.814  -1.758  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.301  -3.870  -1.109  0.00  0.00           O+0
HETATM    6  N   UNK     0       7.000  -1.586  -1.256  0.00  0.00           N+0
HETATM    7  C   UNK     0       6.276  -1.555  -0.033  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.061  -0.774   0.996  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.275   0.616   0.552  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.000   1.387   1.247  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.736   1.171  -0.593  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.916  -0.923  -0.159  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.599  -0.535  -1.310  0.00  0.00           O+0
HETATM   14  N   UNK     0       4.097  -0.799   0.975  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.758  -0.182   0.908  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.780   1.056   1.724  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.130   0.914   2.938  0.00  0.00           O+0
HETATM   18  N   UNK     0       2.454   2.363   1.282  0.00  0.00           N+0
HETATM   19  C   UNK     0       1.240   2.780   0.631  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.862   4.151   1.133  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.886   5.209   0.850  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.433   6.574   1.331  0.00  0.00           C+0
HETATM   23  N   UNK     0       1.191   6.622   2.752  0.00  0.00           N+0
HETATM   24  C   UNK     0       1.752   7.497   3.487  0.00  0.00           C+0
HETATM   25  N   UNK     0       1.476   7.498   4.880  0.00  0.00           N+0
HETATM   26  N   UNK     0       2.638   8.441   2.891  0.00  0.00           N+0
HETATM   27  C   UNK     0       1.454   2.818  -0.865  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.571   2.440  -1.306  0.00  0.00           O+0
HETATM   29  N   UNK     0       0.500   3.245  -1.794  0.00  0.00           N+0
HETATM   30  C   UNK     0      -0.906   3.015  -1.831  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.347   3.119  -3.302  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.796   2.942  -3.429  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.458   1.833  -2.701  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.511   0.683  -3.530  0.00  0.00           O+0
HETATM   35  N   UNK     0      -2.700   1.437  -1.454  0.00  0.00           N+0
HETATM   36  C   UNK     0      -1.300   1.573  -1.532  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.310   0.835  -1.427  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.579   0.983  -0.419  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.245   2.078   0.342  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.113   3.040  -0.303  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.458   2.806  -0.465  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.249   3.761  -1.054  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.766   4.971  -1.504  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.414   5.168  -1.323  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.610   4.235  -0.741  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.545  -0.033  -0.994  0.00  0.00           C+0
HETATM   47  O   UNK     0      -5.505   0.325  -1.731  0.00  0.00           O+0
HETATM   48  N   UNK     0      -4.457  -1.430  -0.762  0.00  0.00           N+0
HETATM   49  C   UNK     0      -5.542  -2.252  -1.334  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.442  -2.135  -0.039  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.811  -2.366   1.405  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.036  -3.131   1.630  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.215  -2.440   1.784  0.00  0.00           C+0
HETATM   54  C   UNK     0      -7.428  -3.052   1.999  0.00  0.00           C+0
HETATM   55  C   UNK     0      -7.415  -4.436   2.056  0.00  0.00           C+0
HETATM   56  O   UNK     0      -8.604  -5.124   2.269  0.00  0.00           O+0
HETATM   57  C   UNK     0      -6.247  -5.145   1.905  0.00  0.00           C+0
HETATM   58  C   UNK     0      -5.047  -4.504   1.690  0.00  0.00           C+0
HETATM   59  C   UNK     0      -2.865  -3.305  -0.717  0.00  0.00           C+0
HETATM   60  O   UNK     0      -3.619  -4.136  -1.276  0.00  0.00           O+0
HETATM   61  N   UNK     0      -1.466  -3.591  -0.801  0.00  0.00           N+0
HETATM   62  C   UNK     0      -0.511  -3.270   0.246  0.00  0.00           C+0
HETATM   63  C   UNK     0      -0.263  -4.551   0.999  0.00  0.00           C+0
HETATM   64  C   UNK     0       0.301  -5.577   0.032  0.00  0.00           C+0
HETATM   65  C   UNK     0       0.611  -4.425   2.199  0.00  0.00           C+0
HETATM   66  C   UNK     0       0.720  -5.825   2.812  0.00  0.00           C+0
HETATM   67  C   UNK     0       0.772  -2.758  -0.283  0.00  0.00           C+0
HETATM   68  O   UNK     0       0.900  -2.817  -1.557  0.00  0.00           O+0
HETATM   69  O   UNK     0       1.716  -2.272   0.538  0.00  0.00           O+0
HETATM   70  C   UNK     0       1.791  -1.224   1.420  0.00  0.00           C+0
HETATM   71  C   UNK     0       0.518  -0.593   1.869  0.00  0.00           C+0
HETATM   72  H   UNK     0      10.547  -4.369  -4.295  0.00  0.00           H+0
HETATM   73  H   UNK     0       9.132  -3.762  -5.289  0.00  0.00           H+0
HETATM   74  H   UNK     0       9.320  -5.526  -4.889  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.764  -4.987  -3.362  0.00  0.00           H+0
HETATM   76  H   UNK     0       9.276  -4.707  -2.423  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.695  -2.497  -3.894  0.00  0.00           H+0
HETATM   78  H   UNK     0       9.245  -2.331  -2.954  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.170  -0.727  -1.799  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.133  -2.572   0.411  0.00  0.00           H+0
HETATM   81  H   UNK     0       8.011  -1.297   1.222  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.421  -0.710   1.921  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.144   1.961  -1.061  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.437  -1.153   1.890  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.553  -0.008  -0.146  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.180   3.129   1.440  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.371   2.128   0.872  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.090   4.483   0.642  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.687   4.077   2.227  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.048   5.334  -0.251  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.835   5.016   1.384  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.178   7.358   1.090  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.508   6.875   0.771  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.220   7.798   5.538  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.532   7.197   5.189  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.653   8.430   3.127  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.228   9.128   2.224  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.896   3.840  -2.596  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.418   3.715  -1.182  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.062   4.106  -3.704  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.803   2.295  -3.816  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.003   2.754  -4.535  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.308   3.940  -3.273  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.476   2.111  -2.519  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.846   0.951  -4.419  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.102   0.381   0.411  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.447   2.651   0.920  0.00  0.00           H+0
HETATM  108  H   UNK     0      -4.858   1.649   1.209  0.00  0.00           H+0
HETATM  109  H   UNK     0      -6.919   1.860  -0.107  0.00  0.00           H+0
HETATM  110  H   UNK     0      -8.319   3.570  -1.182  0.00  0.00           H+0
HETATM  111  H   UNK     0      -7.388   5.731  -1.972  0.00  0.00           H+0
HETATM  112  H   UNK     0      -5.017   6.125  -1.676  0.00  0.00           H+0
HETATM  113  H   UNK     0      -3.564   4.438  -0.616  0.00  0.00           H+0
HETATM  114  H   UNK     0      -5.646  -3.228  -0.886  0.00  0.00           H+0
HETATM  115  H   UNK     0      -6.486  -1.633  -1.257  0.00  0.00           H+0
HETATM  116  H   UNK     0      -5.398  -2.383  -2.436  0.00  0.00           H+0
HETATM  117  H   UNK     0      -2.568  -1.401   0.023  0.00  0.00           H+0
HETATM  118  H   UNK     0      -3.908  -1.358   1.863  0.00  0.00           H+0
HETATM  119  H   UNK     0      -2.996  -2.871   1.926  0.00  0.00           H+0
HETATM  120  H   UNK     0      -6.229  -1.343   1.739  0.00  0.00           H+0
HETATM  121  H   UNK     0      -8.357  -2.520   2.120  0.00  0.00           H+0
HETATM  122  H   UNK     0      -9.483  -4.623   2.386  0.00  0.00           H+0
HETATM  123  H   UNK     0      -6.228  -6.243   1.948  0.00  0.00           H+0
HETATM  124  H   UNK     0      -4.112  -5.087   1.569  0.00  0.00           H+0
HETATM  125  H   UNK     0      -1.098  -4.062  -1.654  0.00  0.00           H+0
HETATM  126  H   UNK     0      -0.920  -2.471   0.888  0.00  0.00           H+0
HETATM  127  H   UNK     0      -1.278  -4.970   1.281  0.00  0.00           H+0
HETATM  128  H   UNK     0       1.283  -5.302  -0.357  0.00  0.00           H+0
HETATM  129  H   UNK     0       0.434  -6.544   0.598  0.00  0.00           H+0
HETATM  130  H   UNK     0      -0.377  -5.770  -0.806  0.00  0.00           H+0
HETATM  131  H   UNK     0       0.133  -3.732   2.920  0.00  0.00           H+0
HETATM  132  H   UNK     0       1.636  -4.076   1.943  0.00  0.00           H+0
HETATM  133  H   UNK     0       0.933  -5.722   3.909  0.00  0.00           H+0
HETATM  134  H   UNK     0       1.529  -6.391   2.311  0.00  0.00           H+0
HETATM  135  H   UNK     0      -0.244  -6.324   2.628  0.00  0.00           H+0
HETATM  136  H   UNK     0       2.260  -1.645   2.369  0.00  0.00           H+0
HETATM  137  H   UNK     0       0.058  -1.223   2.657  0.00  0.00           H+0
HETATM  138  H   UNK     0       0.829   0.341   2.436  0.00  0.00           H+0
HETATM  139  H   UNK     0      -0.153  -0.232   1.094  0.00  0.00           H+0
CONECT    1    2   72   73   74                                             
CONECT    2    1    3   75   76                                             
CONECT    3    2    4   77   78                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   79                                                  
CONECT    7    6    8   12   80                                             
CONECT    8    7    9   81   82                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   83                                                       
CONECT   12    7   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   84                                                  
CONECT   15   14   16   70   85                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   86                                                  
CONECT   19   18   20   27   87                                             
CONECT   20   19   21   88   89                                             
CONECT   21   20   22   90   91                                             
CONECT   22   21   23   92   93                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   94   95                                                  
CONECT   26   24   96   97                                                  
CONECT   27   19   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   98                                                  
CONECT   30   29   31   36   99                                             
CONECT   31   30   32  100  101                                             
CONECT   32   31   33  102  103                                             
CONECT   33   32   34   35  104                                             
CONECT   34   33  105                                                       
CONECT   35   33   36   38                                                  
CONECT   36   35   37   30                                                  
CONECT   37   36                                                            
CONECT   38   35   39   46  106                                             
CONECT   39   38   40  107  108                                             
CONECT   40   39   41   45                                                  
CONECT   41   40   42  109                                                  
CONECT   42   41   43  110                                                  
CONECT   43   42   44  111                                                  
CONECT   44   43   45  112                                                  
CONECT   45   44   40  113                                                  
CONECT   46   38   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48  114  115  116                                             
CONECT   50   48   51   59  117                                             
CONECT   51   50   52  118  119                                             
CONECT   52   51   53   58                                                  
CONECT   53   52   54  120                                                  
CONECT   54   53   55  121                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55  122                                                       
CONECT   57   55   58  123                                                  
CONECT   58   57   52  124                                                  
CONECT   59   50   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62  125                                                  
CONECT   62   61   63   67  126                                             
CONECT   63   62   64   65  127                                             
CONECT   64   63  128  129  130                                             
CONECT   65   63   66  131  132                                             
CONECT   66   65  133  134  135                                             
CONECT   67   62   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70                                                       
CONECT   70   69   71   15  136                                             
CONECT   71   70  137  138  139                                             
CONECT   72    1                                                            
CONECT   73    1                                                            
CONECT   74    1                                                            
CONECT   75    2                                                            
CONECT   76    2                                                            
CONECT   77    3                                                            
CONECT   78    3                                                            
CONECT   79    6                                                            
CONECT   80    7                                                            
CONECT   81    8                                                            
CONECT   82    8                                                            
CONECT   83   11                                                            
CONECT   84   14                                                            
CONECT   85   15                                                            
CONECT   86   18                                                            
CONECT   87   19                                                            
CONECT   88   20                                                            
CONECT   89   20                                                            
CONECT   90   21                                                            
CONECT   91   21                                                            
CONECT   92   22                                                            
CONECT   93   22                                                            
CONECT   94   25                                                            
CONECT   95   25                                                            
CONECT   96   26                                                            
CONECT   97   26                                                            
CONECT   98   29                                                            
CONECT   99   30                                                            
CONECT  100   31                                                            
CONECT  101   31                                                            
CONECT  102   32                                                            
CONECT  103   32                                                            
CONECT  104   33                                                            
CONECT  105   34                                                            
CONECT  106   38                                                            
CONECT  107   39                                                            
CONECT  108   39                                                            
CONECT  109   41                                                            
CONECT  110   42                                                            
CONECT  111   43                                                            
CONECT  112   44                                                            
CONECT  113   45                                                            
CONECT  114   49                                                            
CONECT  115   49                                                            
CONECT  116   49                                                            
CONECT  117   50                                                            
CONECT  118   51                                                            
CONECT  119   51                                                            
CONECT  120   53                                                            
CONECT  121   54                                                            
CONECT  122   56                                                            
CONECT  123   57                                                            
CONECT  124   58                                                            
CONECT  125   61                                                            
CONECT  126   62                                                            
CONECT  127   63                                                            
CONECT  128   64                                                            
CONECT  129   64                                                            
CONECT  130   64                                                            
CONECT  131   65                                                            
CONECT  132   65                                                            
CONECT  133   66                                                            
CONECT  134   66                                                            
CONECT  135   66                                                            
CONECT  136   70                                                            
CONECT  137   71                                                            
CONECT  138   71                                                            
CONECT  139   71                                                            
MASTER        0    0    0    0    0    0    0    0  139    0  284    0
END

RDKit          3D

139142  0  0  0  0  0  0  0  0999 V2000
    9.4518   -4.4935   -4.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6608   -4.3387   -3.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2718   -2.8997   -3.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5058   -2.8138   -1.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3013   -3.8703   -1.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003   -1.5863   -1.2563 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2762   -1.5553   -0.0330 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0612   -0.7741    0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    0.6160    0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9995    1.3873    1.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7356    1.1712   -0.5929 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9160   -0.9227   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992   -0.5348   -1.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0966   -0.7988    0.9749 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578   -0.1819    0.9078 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7795    1.0561    1.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297    0.9141    2.9375 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    2.3626    1.2816 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    2.7802    0.6312 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8618    4.1507    1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858    5.2087    0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331    6.5743    1.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    6.6215    2.7517 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7519    7.4974    3.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764    7.4985    4.8799 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6377    8.4414    2.8913 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4539    2.8184   -0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5709    2.4403   -1.3064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997    3.2453   -1.7940 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9057    3.0151   -1.8309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3470    3.1194   -3.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7963    2.9423   -3.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4585    1.8325   -2.7012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5108    0.6827   -3.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7002    1.4367   -1.4544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997    1.5729   -1.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098    0.8349   -1.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5786    0.9829   -0.4188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2445    2.0780    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1129    3.0396   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4576    2.8063   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2494    3.7615   -1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7664    4.9711   -1.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4140    5.1680   -1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6101    4.2350   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5452   -0.0326   -0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5052    0.3246   -1.7306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4574   -1.4295   -0.7621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5416   -2.2522   -1.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4422   -2.1349   -0.0385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8109   -2.3663    1.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0356   -3.1309    1.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2152   -2.4402    1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4279   -3.0522    1.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4153   -4.4356    2.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6038   -5.1239    2.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2466   -5.1454    1.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0469   -4.5037    1.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651   -3.3046   -0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194   -4.1359   -1.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660   -3.5914   -0.8006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5112   -3.2697    0.2456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2634   -4.5509    0.9989 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3014   -5.5773    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111   -4.4246    2.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7195   -5.8248    2.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719   -2.7580   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998   -2.8165   -1.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7164   -2.2723    0.5379 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -1.2242    1.4201 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5181   -0.5930    1.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5473   -4.3694   -4.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1323   -3.7624   -5.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3205   -5.5257   -4.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7640   -4.9875   -3.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2763   -4.7067   -2.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6946   -2.4968   -3.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2449   -2.3313   -2.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1705   -0.7265   -1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1333   -2.5722    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0110   -1.2967    1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214   -0.7103    1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1440    1.9608   -1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4373   -1.1529    1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530   -0.0080   -0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1804    3.1294    1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    2.1277    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903    4.4830    0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865    4.0765    2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482    5.3339   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    5.0155    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1776    7.3579    1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083    6.8751    0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201    7.7985    5.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5316    7.1973    5.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    8.4295    3.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2285    9.1284    2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955    3.8398   -2.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4184    3.7153   -1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619    4.1065   -3.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026    2.2952   -3.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0026    2.7542   -4.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3083    3.9402   -3.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4762    2.1110   -2.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8459    0.9510   -4.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1015    0.3813    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4471    2.6506    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8579    1.6493    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9192    1.8601   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3192    3.5695   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3879    5.7311   -1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0173    6.1252   -1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5638    4.4379   -0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6455   -3.2276   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4861   -1.6328   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3982   -2.3829   -2.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5681   -1.4011    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9084   -1.3577    1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961   -2.8711    1.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2294   -1.3431    1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3574   -2.5198    2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4832   -4.6234    2.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2278   -6.2426    1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118   -5.0873    1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0983   -4.0619   -1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199   -2.4707    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778   -4.9700    1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828   -5.3023   -0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337   -6.5439    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770   -5.7696   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326   -3.7324    2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364   -4.0761    1.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325   -5.7218    3.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291   -6.3912    2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2443   -6.3241    2.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604   -1.6450    2.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577   -1.2228    2.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285    0.3412    2.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1527   -0.2324    1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  7 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 19 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 38 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 55 57  1  0
 57 58  2  0
 50 59  1  0
 59 60  2  0
 59 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 63 65  1  0
 65 66  1  0
 62 67  1  0
 67 68  2  0
 67 69  1  0
 69 70  1  0
 70 71  1  0
 70 15  1  0
 36 30  1  0
 45 40  1  0
 58 52  1  0
  1 72  1  0
  1 73  1  0
  1 74  1  0
  2 75  1  0
  2 76  1  0
  3 77  1  0
  3 78  1  0
  6 79  1  0
  7 80  1  1
  8 81  1  0
  8 82  1  0
 11 83  1  0
 14 84  1  0
 15 85  1  6
 18 86  1  0
 19 87  1  6
 20 88  1  0
 20 89  1  0
 21 90  1  0
 21 91  1  0
 22 92  1  0
 22 93  1  0
 25 94  1  0
 25 95  1  0
 26 96  1  0
 26 97  1  0
 29 98  1  0
 30 99  1  1
 31100  1  0
 31101  1  0
 32102  1  0
 32103  1  0
 33104  1  1
 34105  1  0
 38106  1  1
 39107  1  0
 39108  1  0
 41109  1  0
 42110  1  0
 43111  1  0
 44112  1  0
 45113  1  0
 49114  1  0
 49115  1  0
 49116  1  0
 50117  1  1
 51118  1  0
 51119  1  0
 53120  1  0
 54121  1  0
 56122  1  0
 57123  1  0
 58124  1  0
 61125  1  0
 62126  1  1
 63127  1  1
 64128  1  0
 64129  1  0
 64130  1  0
 65131  1  0
 65132  1  0
 66133  1  0
 66134  1  0
 66135  1  0
 70136  1  1
 71137  1  0
 71138  1  0
 71139  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3S)-3-{[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-8-[(2S)-butan-2-yl]-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-C-hydroxycarbonimidoyl}-3-[(1-hydroxybutylidene)amino]propanoate	Generator

Chemical Formula

C₄₈H₆₈N₁₀O₁₃

Average Mass

993.1290 Da

Monoisotopic Mass

992.49673 Da

IUPAC Name

(3S)-3-{[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-8-[(2S)-butan-2-yl]-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-3-butanamidopropanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@H](CC2=CC=CC=C2)N2[C@H](O)CC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC1=O)C2=O)[C@@H](C)CC

InChI Identifier

InChI=1S/C48H68N10O13/c1-6-12-36(60)52-33(25-38(62)63)42(65)56-40-27(4)71-47(70)39(26(3)7-2)55-43(66)34(23-29-16-18-30(59)19-17-29)57(5)46(69)35(24-28-13-9-8-10-14-28)58-37(61)21-20-32(45(58)68)54-41(64)31(53-44(40)67)15-11-22-51-48(49)50/h8-10,13-14,16-19,26-27,31-35,37,39-40,59,61H,6-7,11-12,15,20-25H2,1-5H3,(H,52,60)(H,53,67)(H,54,64)(H,55,66)(H,56,65)(H,62,63)(H4,49,50,51)/t26-,27+,31-,32-,33-,34-,35-,37+,39-,40-/m0/s1

InChI Key

YISRXUQQIVQAHS-QYVAUQPQSA-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
Microcystis aeruginosa	NPAtlas	12141855
Nostoc edaphicum	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.81	ALOGPS
logP	-1.8	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.67	ChemAxon
pKa (Strongest Basic)	10.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	354.58 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	253.13 m³·mol⁻¹	ChemAxon
Polarizability	104.13 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA008519

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9171894

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10996701

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Micropeptin EI992 (NP0004248)

MOL for NP0004248 (Micropeptin EI992)

3D MOL for NP0004248 (Micropeptin EI992)

3D SDF for NP0004248 (Micropeptin EI992)

3D-SDF for NP0004248 (Micropeptin EI992)

PDB for NP0004248 (Micropeptin EI992)

3D PDB for NP0004248 (Micropeptin EI992)

SMILES for NP0004248 (Micropeptin EI992)

INCHI for NP0004248 (Micropeptin EI992)

Structure for NP0004248 (Micropeptin EI992)

3D Structure for NP0004248 (Micropeptin EI992)