NP-MRD: Showing NP-Card for Micropeptin KB970C (NP0014081)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 23:20:19 UTC

Updated at

2021-07-15 17:16:19 UTC

NP-MRD ID

NP0014081

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Micropeptin KB970C

Provided By

NPAtlas

Description

Micropeptin KB970C is found in Microcystis sp. Based on a literature review very few articles have been published on Micropeptin KB970C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107003D          

143145  0  0  0  0            999 V2000
   11.9657    1.3767    1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4241    1.7819    0.2678 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3275    0.8131   -0.1420 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8136    1.2263   -1.4945 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6994    0.2922   -1.9552 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5540    0.3681   -1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4753    1.2556   -0.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4893   -0.5873   -1.1062 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3863   -0.4847   -0.1823 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5156   -1.6231    0.8258 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4903   -2.9588    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3154   -3.2990   -0.7096 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5526   -3.9045    0.5728 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5269   -5.2014   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035   -0.5728   -0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0663   -0.8043   -2.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8473   -0.3960   -0.2374 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817   -0.4879   -0.9295 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0092    0.8343   -1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355    0.7897   -2.3173 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    2.0606   -0.6735 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0589    2.3745    0.7267 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3706    3.8266    1.0105 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7942    4.1210    0.6061 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1433    5.5859    0.8897 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9917    5.8386    2.3076 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763    6.9033    2.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8483    7.8268    1.7544 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2078    7.1787    4.1021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645    2.0172    1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2436    1.6802    2.5313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4946    2.0141    0.6056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1058    3.0786   -0.1344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2199    2.7734   -1.6264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4711    3.4490   -2.1397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6193    2.4118   -1.8007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2452    1.3415   -2.5841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1114    1.2018   -3.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3694    2.2185   -0.3491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5826    3.2166    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7920    4.1568    1.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9221    1.0102    0.1727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2999    0.9487    1.6167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3375    2.0305    1.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1740    0.9815    2.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1566    0.6083   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9704    1.5533   -0.8156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4776   -0.6880   -1.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6379   -0.8487   -1.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8031   -1.9268   -0.6586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8790   -3.0140   -0.6009 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4041   -4.3467   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0331   -5.2305   -1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6053   -6.5098   -1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5387   -6.9400    0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9009   -6.0832    1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3360   -4.7806    1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7876   -2.3500   -1.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0745   -2.0519   -2.8564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5777   -3.0246   -1.3812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -2.6541   -0.4306 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6997   -3.5271    0.7789 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6886   -3.2052    1.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218   -5.0041    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100   -2.9005   -1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579   -4.0732   -1.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521   -1.9661   -1.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781   -1.3741   -0.2086 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3871   -2.3743    0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9505    1.8512    1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2841    1.7060    2.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0253    0.2631    1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2169    1.7418   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9584    2.8000    0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5554    0.7685    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7667   -0.2277   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6221    1.1624   -2.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4736    2.2693   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0840   -0.7382   -1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3416    0.6105   -2.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5580   -1.3149   -1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4086    0.4687    0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7929   -1.5537    1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5276   -1.5033    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758   -5.6921    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546   -5.8265    0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492   -5.0785   -1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -0.2049    0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369   -1.0470   -1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943    2.8804   -1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8680    1.8003    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6845    4.5436    0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956    3.9543    2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528    3.9880   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805    3.4563    1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    5.8090    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737    6.2628    0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688    7.7116    1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    8.6104    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054    8.0760    4.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7091    6.5317    4.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552    1.1043    0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559    3.9913   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894    1.6552   -1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041    3.0673   -2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4470    3.6251   -3.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6307    4.3610   -1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5556    2.8985   -2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7755    0.3028   -4.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9971    2.0410   -4.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1581    1.0631   -3.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125    0.1410    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8135   -0.0405    1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1247    2.5869    2.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3337    2.7936    1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3418    1.6037    1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4579    0.1641    2.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5564    0.7624    3.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6515    1.9517    2.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3154   -1.3079   -2.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4384   -1.3908   -1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0623    0.1361   -2.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3306   -1.8587    0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7142   -2.7031    0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3584   -3.0808   -1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0795   -4.8989   -2.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3263   -7.1586   -1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2002   -7.9615    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8334   -6.4659    2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6023   -4.1621    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3890   -3.8981   -1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216   -1.6063   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6913   -3.3426    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777   -3.5181    2.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393   -2.1480    1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116   -3.8566    1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0923   -5.2734   -0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528   -5.6458    1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498   -5.3360    0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062   -0.7691    0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768   -3.4075    0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417   -2.1351    0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530   -2.3154    1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  3  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 42 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
 56 57  2  0  0  0  0
 50 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 61 65  1  0  0  0  0
 65 66  2  0  0  0  0
 65 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 18  1  0  0  0  0
 40 33  1  0  0  0  0
 57 52  1  0  0  0  0
  1 70  1  0  0  0  0
  1 71  1  0  0  0  0
  1 72  1  0  0  0  0
  2 73  1  0  0  0  0
  2 74  1  0  0  0  0
  3 75  1  0  0  0  0
  3 76  1  0  0  0  0
  4 77  1  0  0  0  0
  4 78  1  0  0  0  0
  5 79  1  0  0  0  0
  5 80  1  0  0  0  0
  8 81  1  0  0  0  0
  9 82  1  1  0  0  0
 10 83  1  0  0  0  0
 10 84  1  0  0  0  0
 14 85  1  0  0  0  0
 14 86  1  0  0  0  0
 14 87  1  0  0  0  0
 17 88  1  0  0  0  0
 18 89  1  6  0  0  0
 21 90  1  0  0  0  0
 22 91  1  1  0  0  0
 23 92  1  0  0  0  0
 23 93  1  0  0  0  0
 24 94  1  0  0  0  0
 24 95  1  0  0  0  0
 25 96  1  0  0  0  0
 25 97  1  0  0  0  0
 28 98  1  0  0  0  0
 28 99  1  0  0  0  0
 29100  1  0  0  0  0
 29101  1  0  0  0  0
 32102  1  0  0  0  0
 33103  1  6  0  0  0
 34104  1  0  0  0  0
 34105  1  0  0  0  0
 35106  1  0  0  0  0
 35107  1  0  0  0  0
 36108  1  1  0  0  0
 38109  1  0  0  0  0
 38110  1  0  0  0  0
 38111  1  0  0  0  0
 42112  1  1  0  0  0
 43113  1  6  0  0  0
 44114  1  0  0  0  0
 44115  1  0  0  0  0
 44116  1  0  0  0  0
 45117  1  0  0  0  0
 45118  1  0  0  0  0
 45119  1  0  0  0  0
 49120  1  0  0  0  0
 49121  1  0  0  0  0
 49122  1  0  0  0  0
 50123  1  1  0  0  0
 51124  1  0  0  0  0
 51125  1  0  0  0  0
 53126  1  0  0  0  0
 54127  1  0  0  0  0
 55128  1  0  0  0  0
 56129  1  0  0  0  0
 57130  1  0  0  0  0
 60131  1  0  0  0  0
 61132  1  1  0  0  0
 62133  1  1  0  0  0
 63134  1  0  0  0  0
 63135  1  0  0  0  0
 63136  1  0  0  0  0
 64137  1  0  0  0  0
 64138  1  0  0  0  0
 64139  1  0  0  0  0
 68140  1  1  0  0  0
 69141  1  0  0  0  0
 69142  1  0  0  0  0
 69143  1  0  0  0  0
M  END

     RDKit          3D

143145  0  0  0  0  0  0  0  0999 V2000
   11.9657    1.3767    1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4241    1.7819    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3275    0.8131   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8136    1.2263   -1.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6994    0.2922   -1.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5540    0.3681   -1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4753    1.2556   -0.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4893   -0.5873   -1.1062 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3863   -0.4847   -0.1823 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5156   -1.6231    0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4903   -2.9588    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3154   -3.2990   -0.7096 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5526   -3.9045    0.5728 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5269   -5.2014   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035   -0.5728   -0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0663   -0.8043   -2.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8473   -0.3960   -0.2374 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817   -0.4879   -0.9295 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0092    0.8343   -1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355    0.7897   -2.3173 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    2.0606   -0.6735 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0589    2.3745    0.7267 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3706    3.8266    1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942    4.1210    0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433    5.5859    0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917    5.8386    2.3076 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763    6.9033    2.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8483    7.8268    1.7544 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2078    7.1787    4.1021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645    2.0172    1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2436    1.6802    2.5313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4946    2.0141    0.6056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1058    3.0786   -0.1344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2199    2.7734   -1.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711    3.4490   -2.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6193    2.4118   -1.8007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2452    1.3415   -2.5841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1114    1.2018   -3.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3694    2.2185   -0.3491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5826    3.2166    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7920    4.1568    1.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9221    1.0102    0.1727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2999    0.9487    1.6167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3375    2.0305    1.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1740    0.9815    2.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1566    0.6083   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9704    1.5533   -0.8156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4776   -0.6880   -1.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6379   -0.8487   -1.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8031   -1.9268   -0.6586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8790   -3.0140   -0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4041   -4.3467   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0331   -5.2305   -1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6053   -6.5098   -1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5387   -6.9400    0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9009   -6.0832    1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3360   -4.7806    1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7876   -2.3500   -1.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0745   -2.0519   -2.8564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5777   -3.0246   -1.3812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -2.6541   -0.4306 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6997   -3.5271    0.7789 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6886   -3.2052    1.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218   -5.0041    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100   -2.9005   -1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579   -4.0732   -1.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521   -1.9661   -1.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781   -1.3741   -0.2086 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3871   -2.3743    0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9505    1.8512    1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2841    1.7060    2.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0253    0.2631    1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2169    1.7418   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9584    2.8000    0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5554    0.7685    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7667   -0.2277   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6221    1.1624   -2.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4736    2.2693   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0840   -0.7382   -1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3416    0.6105   -2.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5580   -1.3149   -1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4086    0.4687    0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7929   -1.5537    1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5276   -1.5033    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758   -5.6921    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546   -5.8265    0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492   -5.0785   -1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -0.2049    0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369   -1.0470   -1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943    2.8804   -1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8680    1.8003    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6845    4.5436    0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956    3.9543    2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528    3.9880   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805    3.4563    1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    5.8090    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737    6.2628    0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688    7.7116    1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    8.6104    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054    8.0760    4.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7091    6.5317    4.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552    1.1043    0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559    3.9913   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894    1.6552   -1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041    3.0673   -2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4470    3.6251   -3.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6307    4.3610   -1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5556    2.8985   -2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7755    0.3028   -4.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9971    2.0410   -4.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1581    1.0631   -3.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125    0.1410    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8135   -0.0405    1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1247    2.5869    2.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3337    2.7936    1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3418    1.6037    1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4579    0.1641    2.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5564    0.7624    3.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6515    1.9517    2.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3154   -1.3079   -2.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4384   -1.3908   -1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0623    0.1361   -2.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3306   -1.8587    0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7142   -2.7031    0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3584   -3.0808   -1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0795   -4.8989   -2.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3263   -7.1586   -1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2002   -7.9615    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8334   -6.4659    2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6023   -4.1621    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3890   -3.8981   -1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216   -1.6063   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6913   -3.3426    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777   -3.5181    2.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393   -2.1480    1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116   -3.8566    1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0923   -5.2734   -0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528   -5.6458    1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498   -5.3360    0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062   -0.7691    0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768   -3.4075    0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417   -2.1351    0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530   -2.3154    1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 22 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  2  0
 39 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 42 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
 56 57  2  0
 50 58  1  0
 58 59  2  0
 58 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  1  0
 61 65  1  0
 65 66  2  0
 65 67  1  0
 67 68  1  0
 68 69  1  0
 68 18  1  0
 40 33  1  0
 57 52  1  0
  1 70  1  0
  1 71  1  0
  1 72  1  0
  2 73  1  0
  2 74  1  0
  3 75  1  0
  3 76  1  0
  4 77  1  0
  4 78  1  0
  5 79  1  0
  5 80  1  0
  8 81  1  0
  9 82  1  1
 10 83  1  0
 10 84  1  0
 14 85  1  0
 14 86  1  0
 14 87  1  0
 17 88  1  0
 18 89  1  6
 21 90  1  0
 22 91  1  1
 23 92  1  0
 23 93  1  0
 24 94  1  0
 24 95  1  0
 25 96  1  0
 25 97  1  0
 28 98  1  0
 28 99  1  0
 29100  1  0
 29101  1  0
 32102  1  0
 33103  1  6
 34104  1  0
 34105  1  0
 35106  1  0
 35107  1  0
 36108  1  1
 38109  1  0
 38110  1  0
 38111  1  0
 42112  1  1
 43113  1  6
 44114  1  0
 44115  1  0
 44116  1  0
 45117  1  0
 45118  1  0
 45119  1  0
 49120  1  0
 49121  1  0
 49122  1  0
 50123  1  1
 51124  1  0
 51125  1  0
 53126  1  0
 54127  1  0
 55128  1  0
 56129  1  0
 57130  1  0
 60131  1  0
 61132  1  1
 62133  1  1
 63134  1  0
 63135  1  0
 63136  1  0
 64137  1  0
 64138  1  0
 64139  1  0
 68140  1  1
 69141  1  0
 69142  1  0
 69143  1  0
M  END


  Mrv1652307042107003D          

143145  0  0  0  0            999 V2000
   11.9657    1.3767    1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4241    1.7819    0.2678 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3275    0.8131   -0.1420 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8136    1.2263   -1.4945 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6994    0.2922   -1.9552 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5540    0.3681   -1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4753    1.2556   -0.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4893   -0.5873   -1.1062 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3863   -0.4847   -0.1823 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5156   -1.6231    0.8258 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4903   -2.9588    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3154   -3.2990   -0.7096 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5526   -3.9045    0.5728 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5269   -5.2014   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035   -0.5728   -0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0663   -0.8043   -2.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8473   -0.3960   -0.2374 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817   -0.4879   -0.9295 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0092    0.8343   -1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355    0.7897   -2.3173 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    2.0606   -0.6735 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0589    2.3745    0.7267 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3706    3.8266    1.0105 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7942    4.1210    0.6061 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1433    5.5859    0.8897 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9917    5.8386    2.3076 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763    6.9033    2.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8483    7.8268    1.7544 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2078    7.1787    4.1021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645    2.0172    1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2436    1.6802    2.5313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4946    2.0141    0.6056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1058    3.0786   -0.1344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2199    2.7734   -1.6264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4711    3.4490   -2.1397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6193    2.4118   -1.8007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2452    1.3415   -2.5841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1114    1.2018   -3.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3694    2.2185   -0.3491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5826    3.2166    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7920    4.1568    1.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9221    1.0102    0.1727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2999    0.9487    1.6167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3375    2.0305    1.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1740    0.9815    2.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1566    0.6083   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9704    1.5533   -0.8156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4776   -0.6880   -1.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6379   -0.8487   -1.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8031   -1.9268   -0.6586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8790   -3.0140   -0.6009 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4041   -4.3467   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0331   -5.2305   -1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6053   -6.5098   -1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5387   -6.9400    0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9009   -6.0832    1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3360   -4.7806    1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7876   -2.3500   -1.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0745   -2.0519   -2.8564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5777   -3.0246   -1.3812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -2.6541   -0.4306 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6997   -3.5271    0.7789 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6886   -3.2052    1.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218   -5.0041    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100   -2.9005   -1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579   -4.0732   -1.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521   -1.9661   -1.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781   -1.3741   -0.2086 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3871   -2.3743    0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9505    1.8512    1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2841    1.7060    2.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0253    0.2631    1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2169    1.7418   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9584    2.8000    0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5554    0.7685    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7667   -0.2277   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6221    1.1624   -2.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4736    2.2693   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0840   -0.7382   -1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3416    0.6105   -2.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5580   -1.3149   -1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4086    0.4687    0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7929   -1.5537    1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5276   -1.5033    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758   -5.6921    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546   -5.8265    0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492   -5.0785   -1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -0.2049    0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369   -1.0470   -1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943    2.8804   -1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8680    1.8003    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6845    4.5436    0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956    3.9543    2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528    3.9880   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805    3.4563    1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    5.8090    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737    6.2628    0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688    7.7116    1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    8.6104    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054    8.0760    4.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7091    6.5317    4.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552    1.1043    0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559    3.9913   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894    1.6552   -1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041    3.0673   -2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4470    3.6251   -3.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6307    4.3610   -1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5556    2.8985   -2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7755    0.3028   -4.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9971    2.0410   -4.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1581    1.0631   -3.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125    0.1410    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8135   -0.0405    1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1247    2.5869    2.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3337    2.7936    1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3418    1.6037    1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4579    0.1641    2.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5564    0.7624    3.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6515    1.9517    2.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3154   -1.3079   -2.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4384   -1.3908   -1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0623    0.1361   -2.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3306   -1.8587    0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7142   -2.7031    0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3584   -3.0808   -1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0795   -4.8989   -2.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3263   -7.1586   -1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2002   -7.9615    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8334   -6.4659    2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6023   -4.1621    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3890   -3.8981   -1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216   -1.6063   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6913   -3.3426    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777   -3.5181    2.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393   -2.1480    1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116   -3.8566    1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0923   -5.2734   -0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528   -5.6458    1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498   -5.3360    0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062   -0.7691    0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768   -3.4075    0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417   -2.1351    0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530   -2.3154    1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  3  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 42 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
 56 57  2  0  0  0  0
 50 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 61 65  1  0  0  0  0
 65 66  2  0  0  0  0
 65 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 18  1  0  0  0  0
 40 33  1  0  0  0  0
 57 52  1  0  0  0  0
  1 70  1  0  0  0  0
  1 71  1  0  0  0  0
  1 72  1  0  0  0  0
  2 73  1  0  0  0  0
  2 74  1  0  0  0  0
  3 75  1  0  0  0  0
  3 76  1  0  0  0  0
  4 77  1  0  0  0  0
  4 78  1  0  0  0  0
  5 79  1  0  0  0  0
  5 80  1  0  0  0  0
  8 81  1  0  0  0  0
  9 82  1  1  0  0  0
 10 83  1  0  0  0  0
 10 84  1  0  0  0  0
 14 85  1  0  0  0  0
 14 86  1  0  0  0  0
 14 87  1  0  0  0  0
 17 88  1  0  0  0  0
 18 89  1  6  0  0  0
 21 90  1  0  0  0  0
 22 91  1  1  0  0  0
 23 92  1  0  0  0  0
 23 93  1  0  0  0  0
 24 94  1  0  0  0  0
 24 95  1  0  0  0  0
 25 96  1  0  0  0  0
 25 97  1  0  0  0  0
 28 98  1  0  0  0  0
 28 99  1  0  0  0  0
 29100  1  0  0  0  0
 29101  1  0  0  0  0
 32102  1  0  0  0  0
 33103  1  6  0  0  0
 34104  1  0  0  0  0
 34105  1  0  0  0  0
 35106  1  0  0  0  0
 35107  1  0  0  0  0
 36108  1  1  0  0  0
 38109  1  0  0  0  0
 38110  1  0  0  0  0
 38111  1  0  0  0  0
 42112  1  1  0  0  0
 43113  1  6  0  0  0
 44114  1  0  0  0  0
 44115  1  0  0  0  0
 44116  1  0  0  0  0
 45117  1  0  0  0  0
 45118  1  0  0  0  0
 45119  1  0  0  0  0
 49120  1  0  0  0  0
 49121  1  0  0  0  0
 49122  1  0  0  0  0
 50123  1  1  0  0  0
 51124  1  0  0  0  0
 51125  1  0  0  0  0
 53126  1  0  0  0  0
 54127  1  0  0  0  0
 55128  1  0  0  0  0
 56129  1  0  0  0  0
 57130  1  0  0  0  0
 60131  1  0  0  0  0
 61132  1  1  0  0  0
 62133  1  1  0  0  0
 63134  1  0  0  0  0
 63135  1  0  0  0  0
 63136  1  0  0  0  0
 64137  1  0  0  0  0
 64138  1  0  0  0  0
 64139  1  0  0  0  0
 68140  1  1  0  0  0
 69141  1  0  0  0  0
 69142  1  0  0  0  0
 69143  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014081

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N([H])C(=NC([H])([H])C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[H])[C@@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N2C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])([H])[C@@]2([H])OC([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C47H74N10O12/c1-10-11-13-20-34(58)51-32(25-36(59)68-9)41(61)55-38-28(6)69-46(66)37(26(2)3)54-42(62)33(24-29-17-14-12-15-18-29)56(7)45(65)39(27(4)5)57-35(67-8)22-21-31(44(57)64)53-40(60)30(52-43(38)63)19-16-23-50-47(48)49/h12,14-15,17-18,26-28,30-33,35,37-39H,10-11,13,16,19-25H2,1-9H3,(H,51,58)(H,52,63)(H,53,60)(H,54,62)(H,55,61)(H4,48,49,50)/t28-,30-,31-,32+,33-,35+,37-,38-,39-/m0/s1

> <INCHI_KEY>
CDRWZRYLRIEYIE-TZWUAHKLSA-N

> <FORMULA>
C47H74N10O12

> <MOLECULAR_WEIGHT>
971.167

> <EXACT_MASS>
970.548767863

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
102.59800849901883

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
0.31221730477154447

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.888836111401295

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.488618343446703

> <JCHEM_PKA_STRONGEST_BASIC>
10.714784986575063

> <JCHEM_POLAR_SURFACE_AREA>
312.34999999999997

> <JCHEM_REFRACTIVITY>
249.65070000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3R)-3-{[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-15-{3-[(diaminomethylidene)amino]propyl}-2,8-diisopropyl-21-methoxy-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-hexanamidopropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

143145  0  0  0  0  0  0  0  0999 V2000
   11.9657    1.3767    1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4241    1.7819    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3275    0.8131   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8136    1.2263   -1.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6994    0.2922   -1.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5540    0.3681   -1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4753    1.2556   -0.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4893   -0.5873   -1.1062 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3863   -0.4847   -0.1823 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5156   -1.6231    0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4903   -2.9588    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3154   -3.2990   -0.7096 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5526   -3.9045    0.5728 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5269   -5.2014   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035   -0.5728   -0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0663   -0.8043   -2.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8473   -0.3960   -0.2374 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817   -0.4879   -0.9295 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0092    0.8343   -1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355    0.7897   -2.3173 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    2.0606   -0.6735 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0589    2.3745    0.7267 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3706    3.8266    1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942    4.1210    0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433    5.5859    0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917    5.8386    2.3076 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763    6.9033    2.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8483    7.8268    1.7544 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2078    7.1787    4.1021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645    2.0172    1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2436    1.6802    2.5313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4946    2.0141    0.6056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1058    3.0786   -0.1344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2199    2.7734   -1.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711    3.4490   -2.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6193    2.4118   -1.8007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2452    1.3415   -2.5841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1114    1.2018   -3.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3694    2.2185   -0.3491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5826    3.2166    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7920    4.1568    1.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9221    1.0102    0.1727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2999    0.9487    1.6167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3375    2.0305    1.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1740    0.9815    2.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1566    0.6083   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9704    1.5533   -0.8156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4776   -0.6880   -1.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6379   -0.8487   -1.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8031   -1.9268   -0.6586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8790   -3.0140   -0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4041   -4.3467   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0331   -5.2305   -1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6053   -6.5098   -1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5387   -6.9400    0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9009   -6.0832    1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3360   -4.7806    1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7876   -2.3500   -1.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0745   -2.0519   -2.8564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5777   -3.0246   -1.3812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -2.6541   -0.4306 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6997   -3.5271    0.7789 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6886   -3.2052    1.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218   -5.0041    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100   -2.9005   -1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579   -4.0732   -1.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521   -1.9661   -1.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781   -1.3741   -0.2086 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3871   -2.3743    0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9505    1.8512    1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2841    1.7060    2.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0253    0.2631    1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2169    1.7418   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9584    2.8000    0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5554    0.7685    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7667   -0.2277   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6221    1.1624   -2.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4736    2.2693   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0840   -0.7382   -1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3416    0.6105   -2.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5580   -1.3149   -1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4086    0.4687    0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7929   -1.5537    1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5276   -1.5033    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758   -5.6921    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546   -5.8265    0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492   -5.0785   -1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -0.2049    0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369   -1.0470   -1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943    2.8804   -1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8680    1.8003    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6845    4.5436    0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956    3.9543    2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528    3.9880   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805    3.4563    1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    5.8090    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737    6.2628    0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688    7.7116    1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    8.6104    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054    8.0760    4.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7091    6.5317    4.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552    1.1043    0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559    3.9913   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894    1.6552   -1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041    3.0673   -2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4470    3.6251   -3.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6307    4.3610   -1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5556    2.8985   -2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7755    0.3028   -4.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9971    2.0410   -4.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1581    1.0631   -3.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125    0.1410    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8135   -0.0405    1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1247    2.5869    2.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3337    2.7936    1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3418    1.6037    1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4579    0.1641    2.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5564    0.7624    3.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6515    1.9517    2.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3154   -1.3079   -2.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4384   -1.3908   -1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0623    0.1361   -2.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3306   -1.8587    0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7142   -2.7031    0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3584   -3.0808   -1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0795   -4.8989   -2.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3263   -7.1586   -1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2002   -7.9615    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8334   -6.4659    2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6023   -4.1621    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3890   -3.8981   -1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216   -1.6063   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6913   -3.3426    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777   -3.5181    2.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393   -2.1480    1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116   -3.8566    1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0923   -5.2734   -0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528   -5.6458    1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498   -5.3360    0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062   -0.7691    0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768   -3.4075    0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417   -2.1351    0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530   -2.3154    1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 22 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  2  0
 39 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 42 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
 56 57  2  0
 50 58  1  0
 58 59  2  0
 58 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  1  0
 61 65  1  0
 65 66  2  0
 65 67  1  0
 67 68  1  0
 68 69  1  0
 68 18  1  0
 40 33  1  0
 57 52  1  0
  1 70  1  0
  1 71  1  0
  1 72  1  0
  2 73  1  0
  2 74  1  0
  3 75  1  0
  3 76  1  0
  4 77  1  0
  4 78  1  0
  5 79  1  0
  5 80  1  0
  8 81  1  0
  9 82  1  1
 10 83  1  0
 10 84  1  0
 14 85  1  0
 14 86  1  0
 14 87  1  0
 17 88  1  0
 18 89  1  6
 21 90  1  0
 22 91  1  1
 23 92  1  0
 23 93  1  0
 24 94  1  0
 24 95  1  0
 25 96  1  0
 25 97  1  0
 28 98  1  0
 28 99  1  0
 29100  1  0
 29101  1  0
 32102  1  0
 33103  1  6
 34104  1  0
 34105  1  0
 35106  1  0
 35107  1  0
 36108  1  1
 38109  1  0
 38110  1  0
 38111  1  0
 42112  1  1
 43113  1  6
 44114  1  0
 44115  1  0
 44116  1  0
 45117  1  0
 45118  1  0
 45119  1  0
 49120  1  0
 49121  1  0
 49122  1  0
 50123  1  1
 51124  1  0
 51125  1  0
 53126  1  0
 54127  1  0
 55128  1  0
 56129  1  0
 57130  1  0
 60131  1  0
 61132  1  1
 62133  1  1
 63134  1  0
 63135  1  0
 63136  1  0
 64137  1  0
 64138  1  0
 64139  1  0
 68140  1  1
 69141  1  0
 69142  1  0
 69143  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      11.966   1.377   1.628  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.424   1.782   0.268  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.328   0.813  -0.142  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.814   1.226  -1.494  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.699   0.292  -1.955  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.554   0.368  -1.020  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.475   1.256  -0.131  0.00  0.00           O+0
HETATM    8  N   UNK     0       6.489  -0.587  -1.106  0.00  0.00           N+0
HETATM    9  C   UNK     0       5.386  -0.485  -0.182  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.516  -1.623   0.826  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.490  -2.959   0.196  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.315  -3.299  -0.710  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.553  -3.905   0.573  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.527  -5.201  -0.038  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.104  -0.573  -0.914  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.066  -0.804  -2.147  0.00  0.00           O+0
HETATM   17  N   UNK     0       2.847  -0.396  -0.237  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.582  -0.488  -0.930  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.009   0.834  -1.290  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.236   0.790  -2.317  0.00  0.00           O+0
HETATM   21  N   UNK     0       1.205   2.061  -0.674  0.00  0.00           N+0
HETATM   22  C   UNK     0       1.059   2.374   0.727  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.371   3.827   1.010  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.794   4.121   0.606  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.143   5.586   0.890  0.00  0.00           C+0
HETATM   26  N   UNK     0       2.992   5.839   2.308  0.00  0.00           N+0
HETATM   27  C   UNK     0       2.376   6.903   2.719  0.00  0.00           C+0
HETATM   28  N   UNK     0       1.848   7.827   1.754  0.00  0.00           N+0
HETATM   29  N   UNK     0       2.208   7.179   4.102  0.00  0.00           N+0
HETATM   30  C   UNK     0      -0.265   2.017   1.289  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.244   1.680   2.531  0.00  0.00           O+0
HETATM   32  N   UNK     0      -1.495   2.014   0.606  0.00  0.00           N+0
HETATM   33  C   UNK     0      -2.106   3.079  -0.134  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.220   2.773  -1.626  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.471   3.449  -2.140  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.619   2.412  -1.801  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.245   1.341  -2.584  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.111   1.202  -3.639  0.00  0.00           C+0
HETATM   39  N   UNK     0      -4.369   2.219  -0.349  0.00  0.00           N+0
HETATM   40  C   UNK     0      -3.583   3.217   0.276  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.792   4.157   1.053  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.922   1.010   0.173  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.300   0.949   1.617  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.338   2.030   1.871  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.174   0.982   2.585  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.157   0.608  -0.570  0.00  0.00           C+0
HETATM   47  O   UNK     0      -6.970   1.553  -0.816  0.00  0.00           O+0
HETATM   48  N   UNK     0      -6.478  -0.688  -1.002  0.00  0.00           N+0
HETATM   49  C   UNK     0      -7.638  -0.849  -1.900  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.803  -1.927  -0.659  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.879  -3.014  -0.601  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.404  -4.347  -0.276  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.033  -5.231  -1.270  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.605  -6.510  -1.008  0.00  0.00           C+0
HETATM   55  C   UNK     0      -5.539  -6.940   0.293  0.00  0.00           C+0
HETATM   56  C   UNK     0      -5.901  -6.083   1.307  0.00  0.00           C+0
HETATM   57  C   UNK     0      -6.336  -4.781   1.028  0.00  0.00           C+0
HETATM   58  C   UNK     0      -4.788  -2.350  -1.636  0.00  0.00           C+0
HETATM   59  O   UNK     0      -5.074  -2.052  -2.856  0.00  0.00           O+0
HETATM   60  N   UNK     0      -3.578  -3.025  -1.381  0.00  0.00           N+0
HETATM   61  C   UNK     0      -2.551  -2.654  -0.431  0.00  0.00           C+0
HETATM   62  C   UNK     0      -2.700  -3.527   0.779  0.00  0.00           C+0
HETATM   63  C   UNK     0      -1.689  -3.205   1.876  0.00  0.00           C+0
HETATM   64  C   UNK     0      -2.622  -5.004   0.431  0.00  0.00           C+0
HETATM   65  C   UNK     0      -1.210  -2.901  -1.107  0.00  0.00           C+0
HETATM   66  O   UNK     0      -1.158  -4.073  -1.568  0.00  0.00           O+0
HETATM   67  O   UNK     0      -0.252  -1.966  -1.176  0.00  0.00           O+0
HETATM   68  C   UNK     0       0.578  -1.374  -0.209  0.00  0.00           C+0
HETATM   69  C   UNK     0       1.387  -2.374   0.578  0.00  0.00           C+0
HETATM   70  H   UNK     0      12.950   1.851   1.788  0.00  0.00           H+0
HETATM   71  H   UNK     0      11.284   1.706   2.432  0.00  0.00           H+0
HETATM   72  H   UNK     0      12.025   0.263   1.698  0.00  0.00           H+0
HETATM   73  H   UNK     0      12.217   1.742  -0.480  0.00  0.00           H+0
HETATM   74  H   UNK     0      10.958   2.800   0.319  0.00  0.00           H+0
HETATM   75  H   UNK     0       9.555   0.769   0.643  0.00  0.00           H+0
HETATM   76  H   UNK     0      10.767  -0.228  -0.182  0.00  0.00           H+0
HETATM   77  H   UNK     0      10.622   1.162  -2.255  0.00  0.00           H+0
HETATM   78  H   UNK     0       9.474   2.269  -1.436  0.00  0.00           H+0
HETATM   79  H   UNK     0       9.084  -0.738  -1.967  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.342   0.611  -2.969  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.558  -1.315  -1.840  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.409   0.469   0.372  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.793  -1.554   1.643  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.528  -1.503   1.291  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.576  -5.692   0.226  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.355  -5.827   0.326  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.549  -5.079  -1.126  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.934  -0.205   0.787  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.837  -1.047  -1.891  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.494   2.880  -1.309  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.868   1.800   1.265  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.685   4.544   0.554  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.296   3.954   2.109  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.953   3.988  -0.477  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.481   3.456   1.152  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.176   5.809   0.623  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.474   6.263   0.326  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.869   7.712   1.421  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.433   8.610   1.384  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.605   8.076   4.505  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.709   6.532   4.736  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.055   1.104   0.638  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.556   3.991  -0.018  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.289   1.655  -1.711  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.304   3.067  -2.132  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.447   3.625  -3.217  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.631   4.361  -1.564  0.00  0.00           H+0
HETATM  108  H   UNK     0      -5.556   2.898  -2.036  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.776   0.303  -4.235  0.00  0.00           H+0
HETATM  110  H   UNK     0      -4.997   2.041  -4.389  0.00  0.00           H+0
HETATM  111  H   UNK     0      -6.158   1.063  -3.386  0.00  0.00           H+0
HETATM  112  H   UNK     0      -4.213   0.141   0.025  0.00  0.00           H+0
HETATM  113  H   UNK     0      -5.814  -0.041   1.759  0.00  0.00           H+0
HETATM  114  H   UNK     0      -6.125   2.587   2.808  0.00  0.00           H+0
HETATM  115  H   UNK     0      -6.334   2.794   1.060  0.00  0.00           H+0
HETATM  116  H   UNK     0      -7.342   1.604   1.916  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.458   0.164   2.336  0.00  0.00           H+0
HETATM  118  H   UNK     0      -4.556   0.762   3.608  0.00  0.00           H+0
HETATM  119  H   UNK     0      -3.652   1.952   2.616  0.00  0.00           H+0
HETATM  120  H   UNK     0      -7.315  -1.308  -2.863  0.00  0.00           H+0
HETATM  121  H   UNK     0      -8.438  -1.391  -1.384  0.00  0.00           H+0
HETATM  122  H   UNK     0      -8.062   0.136  -2.185  0.00  0.00           H+0
HETATM  123  H   UNK     0      -5.331  -1.859   0.349  0.00  0.00           H+0
HETATM  124  H   UNK     0      -7.714  -2.703   0.065  0.00  0.00           H+0
HETATM  125  H   UNK     0      -7.358  -3.081  -1.628  0.00  0.00           H+0
HETATM  126  H   UNK     0      -6.080  -4.899  -2.306  0.00  0.00           H+0
HETATM  127  H   UNK     0      -5.326  -7.159  -1.838  0.00  0.00           H+0
HETATM  128  H   UNK     0      -5.200  -7.962   0.518  0.00  0.00           H+0
HETATM  129  H   UNK     0      -5.833  -6.466   2.322  0.00  0.00           H+0
HETATM  130  H   UNK     0      -6.602  -4.162   1.847  0.00  0.00           H+0
HETATM  131  H   UNK     0      -3.389  -3.898  -1.955  0.00  0.00           H+0
HETATM  132  H   UNK     0      -2.622  -1.606  -0.107  0.00  0.00           H+0
HETATM  133  H   UNK     0      -3.691  -3.343   1.204  0.00  0.00           H+0
HETATM  134  H   UNK     0      -2.078  -3.518   2.871  0.00  0.00           H+0
HETATM  135  H   UNK     0      -1.439  -2.148   1.827  0.00  0.00           H+0
HETATM  136  H   UNK     0      -0.812  -3.857   1.696  0.00  0.00           H+0
HETATM  137  H   UNK     0      -3.092  -5.273  -0.516  0.00  0.00           H+0
HETATM  138  H   UNK     0      -3.053  -5.646   1.224  0.00  0.00           H+0
HETATM  139  H   UNK     0      -1.550  -5.336   0.356  0.00  0.00           H+0
HETATM  140  H   UNK     0      -0.006  -0.769   0.528  0.00  0.00           H+0
HETATM  141  H   UNK     0       1.177  -3.408   0.197  0.00  0.00           H+0
HETATM  142  H   UNK     0       2.442  -2.135   0.511  0.00  0.00           H+0
HETATM  143  H   UNK     0       1.053  -2.315   1.649  0.00  0.00           H+0
CONECT    1    2   70   71   72                                             
CONECT    2    1    3   73   74                                             
CONECT    3    2    4   75   76                                             
CONECT    4    3    5   77   78                                             
CONECT    5    4    6   79   80                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   81                                                  
CONECT    9    8   10   15   82                                             
CONECT   10    9   11   83   84                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   85   86   87                                             
CONECT   15    9   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   88                                                  
CONECT   18   17   19   68   89                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   90                                                  
CONECT   22   21   23   30   91                                             
CONECT   23   22   24   92   93                                             
CONECT   24   23   25   94   95                                             
CONECT   25   24   26   96   97                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   98   99                                                  
CONECT   29   27  100  101                                                  
CONECT   30   22   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33  102                                                  
CONECT   33   32   34   40  103                                             
CONECT   34   33   35  104  105                                             
CONECT   35   34   36  106  107                                             
CONECT   36   35   37   39  108                                             
CONECT   37   36   38                                                       
CONECT   38   37  109  110  111                                             
CONECT   39   36   40   42                                                  
CONECT   40   39   41   33                                                  
CONECT   41   40                                                            
CONECT   42   39   43   46  112                                             
CONECT   43   42   44   45  113                                             
CONECT   44   43  114  115  116                                             
CONECT   45   43  117  118  119                                             
CONECT   46   42   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48  120  121  122                                             
CONECT   50   48   51   58  123                                             
CONECT   51   50   52  124  125                                             
CONECT   52   51   53   57                                                  
CONECT   53   52   54  126                                                  
CONECT   54   53   55  127                                                  
CONECT   55   54   56  128                                                  
CONECT   56   55   57  129                                                  
CONECT   57   56   52  130                                                  
CONECT   58   50   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61  131                                                  
CONECT   61   60   62   65  132                                             
CONECT   62   61   63   64  133                                             
CONECT   63   62  134  135  136                                             
CONECT   64   62  137  138  139                                             
CONECT   65   61   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68                                                       
CONECT   68   67   69   18  140                                             
CONECT   69   68  141  142  143                                             
CONECT   70    1                                                            
CONECT   71    1                                                            
CONECT   72    1                                                            
CONECT   73    2                                                            
CONECT   74    2                                                            
CONECT   75    3                                                            
CONECT   76    3                                                            
CONECT   77    4                                                            
CONECT   78    4                                                            
CONECT   79    5                                                            
CONECT   80    5                                                            
CONECT   81    8                                                            
CONECT   82    9                                                            
CONECT   83   10                                                            
CONECT   84   10                                                            
CONECT   85   14                                                            
CONECT   86   14                                                            
CONECT   87   14                                                            
CONECT   88   17                                                            
CONECT   89   18                                                            
CONECT   90   21                                                            
CONECT   91   22                                                            
CONECT   92   23                                                            
CONECT   93   23                                                            
CONECT   94   24                                                            
CONECT   95   24                                                            
CONECT   96   25                                                            
CONECT   97   25                                                            
CONECT   98   28                                                            
CONECT   99   28                                                            
CONECT  100   29                                                            
CONECT  101   29                                                            
CONECT  102   32                                                            
CONECT  103   33                                                            
CONECT  104   34                                                            
CONECT  105   34                                                            
CONECT  106   35                                                            
CONECT  107   35                                                            
CONECT  108   36                                                            
CONECT  109   38                                                            
CONECT  110   38                                                            
CONECT  111   38                                                            
CONECT  112   42                                                            
CONECT  113   43                                                            
CONECT  114   44                                                            
CONECT  115   44                                                            
CONECT  116   44                                                            
CONECT  117   45                                                            
CONECT  118   45                                                            
CONECT  119   45                                                            
CONECT  120   49                                                            
CONECT  121   49                                                            
CONECT  122   49                                                            
CONECT  123   50                                                            
CONECT  124   51                                                            
CONECT  125   51                                                            
CONECT  126   53                                                            
CONECT  127   54                                                            
CONECT  128   55                                                            
CONECT  129   56                                                            
CONECT  130   57                                                            
CONECT  131   60                                                            
CONECT  132   61                                                            
CONECT  133   62                                                            
CONECT  134   63                                                            
CONECT  135   63                                                            
CONECT  136   63                                                            
CONECT  137   64                                                            
CONECT  138   64                                                            
CONECT  139   64                                                            
CONECT  140   68                                                            
CONECT  141   69                                                            
CONECT  142   69                                                            
CONECT  143   69                                                            
MASTER        0    0    0    0    0    0    0    0  143    0  290    0
END

RDKit          3D

143145  0  0  0  0  0  0  0  0999 V2000
   11.9657    1.3767    1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4241    1.7819    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3275    0.8131   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8136    1.2263   -1.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6994    0.2922   -1.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5540    0.3681   -1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4753    1.2556   -0.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4893   -0.5873   -1.1062 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3863   -0.4847   -0.1823 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5156   -1.6231    0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4903   -2.9588    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3154   -3.2990   -0.7096 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5526   -3.9045    0.5728 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5269   -5.2014   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035   -0.5728   -0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0663   -0.8043   -2.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8473   -0.3960   -0.2374 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817   -0.4879   -0.9295 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0092    0.8343   -1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355    0.7897   -2.3173 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    2.0606   -0.6735 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0589    2.3745    0.7267 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3706    3.8266    1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942    4.1210    0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433    5.5859    0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917    5.8386    2.3076 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763    6.9033    2.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8483    7.8268    1.7544 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2078    7.1787    4.1021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645    2.0172    1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2436    1.6802    2.5313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4946    2.0141    0.6056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1058    3.0786   -0.1344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2199    2.7734   -1.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711    3.4490   -2.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6193    2.4118   -1.8007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2452    1.3415   -2.5841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1114    1.2018   -3.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3694    2.2185   -0.3491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5826    3.2166    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7920    4.1568    1.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9221    1.0102    0.1727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2999    0.9487    1.6167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3375    2.0305    1.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1740    0.9815    2.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1566    0.6083   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9704    1.5533   -0.8156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4776   -0.6880   -1.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6379   -0.8487   -1.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8031   -1.9268   -0.6586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8790   -3.0140   -0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4041   -4.3467   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0331   -5.2305   -1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6053   -6.5098   -1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5387   -6.9400    0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9009   -6.0832    1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3360   -4.7806    1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7876   -2.3500   -1.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0745   -2.0519   -2.8564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5777   -3.0246   -1.3812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -2.6541   -0.4306 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6997   -3.5271    0.7789 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6886   -3.2052    1.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218   -5.0041    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100   -2.9005   -1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579   -4.0732   -1.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521   -1.9661   -1.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781   -1.3741   -0.2086 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3871   -2.3743    0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9505    1.8512    1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2841    1.7060    2.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0253    0.2631    1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2169    1.7418   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9584    2.8000    0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5554    0.7685    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7667   -0.2277   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6221    1.1624   -2.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4736    2.2693   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0840   -0.7382   -1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3416    0.6105   -2.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5580   -1.3149   -1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4086    0.4687    0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7929   -1.5537    1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5276   -1.5033    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758   -5.6921    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546   -5.8265    0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492   -5.0785   -1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -0.2049    0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369   -1.0470   -1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943    2.8804   -1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8680    1.8003    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6845    4.5436    0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956    3.9543    2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528    3.9880   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805    3.4563    1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    5.8090    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737    6.2628    0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688    7.7116    1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    8.6104    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054    8.0760    4.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7091    6.5317    4.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552    1.1043    0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559    3.9913   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894    1.6552   -1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041    3.0673   -2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4470    3.6251   -3.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6307    4.3610   -1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5556    2.8985   -2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7755    0.3028   -4.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9971    2.0410   -4.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1581    1.0631   -3.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125    0.1410    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8135   -0.0405    1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1247    2.5869    2.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3337    2.7936    1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3418    1.6037    1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4579    0.1641    2.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5564    0.7624    3.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6515    1.9517    2.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3154   -1.3079   -2.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4384   -1.3908   -1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0623    0.1361   -2.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3306   -1.8587    0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7142   -2.7031    0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3584   -3.0808   -1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0795   -4.8989   -2.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3263   -7.1586   -1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2002   -7.9615    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8334   -6.4659    2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6023   -4.1621    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3890   -3.8981   -1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216   -1.6063   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6913   -3.3426    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777   -3.5181    2.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393   -2.1480    1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116   -3.8566    1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0923   -5.2734   -0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528   -5.6458    1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498   -5.3360    0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062   -0.7691    0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768   -3.4075    0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417   -2.1351    0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530   -2.3154    1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 22 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  2  0
 39 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 42 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
 56 57  2  0
 50 58  1  0
 58 59  2  0
 58 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  1  0
 61 65  1  0
 65 66  2  0
 65 67  1  0
 67 68  1  0
 68 69  1  0
 68 18  1  0
 40 33  1  0
 57 52  1  0
  1 70  1  0
  1 71  1  0
  1 72  1  0
  2 73  1  0
  2 74  1  0
  3 75  1  0
  3 76  1  0
  4 77  1  0
  4 78  1  0
  5 79  1  0
  5 80  1  0
  8 81  1  0
  9 82  1  1
 10 83  1  0
 10 84  1  0
 14 85  1  0
 14 86  1  0
 14 87  1  0
 17 88  1  0
 18 89  1  6
 21 90  1  0
 22 91  1  1
 23 92  1  0
 23 93  1  0
 24 94  1  0
 24 95  1  0
 25 96  1  0
 25 97  1  0
 28 98  1  0
 28 99  1  0
 29100  1  0
 29101  1  0
 32102  1  0
 33103  1  6
 34104  1  0
 34105  1  0
 35106  1  0
 35107  1  0
 36108  1  1
 38109  1  0
 38110  1  0
 38111  1  0
 42112  1  1
 43113  1  6
 44114  1  0
 44115  1  0
 44116  1  0
 45117  1  0
 45118  1  0
 45119  1  0
 49120  1  0
 49121  1  0
 49122  1  0
 50123  1  1
 51124  1  0
 51125  1  0
 53126  1  0
 54127  1  0
 55128  1  0
 56129  1  0
 57130  1  0
 60131  1  0
 61132  1  1
 62133  1  1
 63134  1  0
 63135  1  0
 63136  1  0
 64137  1  0
 64138  1  0
 64139  1  0
 68140  1  1
 69141  1  0
 69142  1  0
 69143  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₇H₇₄N₁₀O₁₂

Average Mass

971.1670 Da

Monoisotopic Mass

970.54877 Da

IUPAC Name

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

Traditional Name

methyl (3R)-3-{[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-15-{3-[(diaminomethylidene)amino]propyl}-2,8-diisopropyl-21-methoxy-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-hexanamidopropanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C47H74N10O12/c1-10-11-13-20-34(58)51-32(25-36(59)68-9)41(61)55-38-28(6)69-46(66)37(26(2)3)54-42(62)33(24-29-17-14-12-15-18-29)56(7)45(65)39(27(4)5)57-35(67-8)22-21-31(44(57)64)53-40(60)30(52-43(38)63)19-16-23-50-47(48)49/h12,14-15,17-18,26-28,30-33,35,37-39H,10-11,13,16,19-25H2,1-9H3,(H,51,58)(H,52,63)(H,53,60)(H,54,62)(H,55,61)(H4,48,49,50)/t28-,30-,31-,32+,33-,35+,37-,38-,39-/m0/s1

InChI Key

CDRWZRYLRIEYIE-TZWUAHKLSA-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 sp.	NPAtlas	25884445

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	1.55	ALOGPS
logP	0.31	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	11.49	ChemAxon
pKa (Strongest Basic)	10.71	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	312.35 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	249.65 m³·mol⁻¹	ChemAxon
Polarizability	102.6 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA027444

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146683768

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Micropeptin KB970C (NP0014081)

MOL for NP0014081 (Micropeptin KB970C)

3D MOL for NP0014081 (Micropeptin KB970C)

3D SDF for NP0014081 (Micropeptin KB970C)

3D-SDF for NP0014081 (Micropeptin KB970C)

PDB for NP0014081 (Micropeptin KB970C)

3D PDB for NP0014081 (Micropeptin KB970C)

SMILES for NP0014081 (Micropeptin KB970C)

INCHI for NP0014081 (Micropeptin KB970C)

Structure for NP0014081 (Micropeptin KB970C)

3D Structure for NP0014081 (Micropeptin KB970C)