NP-MRD: Showing NP-Card for Xentrivalpeptide H (NP0011137)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 20:55:59 UTC

Updated at

2021-07-15 17:08:04 UTC

NP-MRD ID

NP0011137

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Xentrivalpeptide H

Provided By

NPAtlas

Description

Xentrivalpeptide H is found in Xenorhabdus. Based on a literature review very few articles have been published on Xentrivalpeptide H.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121373D          

124127  0  0  0  0            999 V2000
    5.1549   -0.6262   -3.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1295    0.8197   -3.4736 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9598    1.0205   -2.0176 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9560    0.4617   -1.1683 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2912    0.8118    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6621    1.7102    0.7497 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3960    0.1250    0.8738 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1874    0.2485    2.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6191   -0.8852    2.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3697   -0.9353    4.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799    0.1515    5.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2328    1.2569    4.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4890    1.3194    3.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5616    0.8689   -1.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448    1.1395   -0.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374    0.4459   -2.3587 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455    0.3223   -2.0093 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9487    0.0953   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -0.9850   -0.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    1.0823    0.2811 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283    2.4808    0.0127 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9346    3.1533    1.2592 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0169    4.6214    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193    5.1929    0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001    6.5605    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543    7.4326    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625    6.8624    1.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0702    5.4925    1.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    3.1293   -0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429    3.4775   -1.7563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881    3.4806    0.1091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8126    4.7841    0.0528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2316    4.2741   -0.2647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3427    3.2937    0.8992 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9469    2.6474    0.9196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1640    1.2962    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7698    1.3200   -0.8092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882    0.0674    0.8542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1373   -0.4979    2.1417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3553    0.0629    2.7627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6398   -0.5834    4.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6424   -0.0418    2.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213   -1.9733    2.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076   -2.3852    3.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540   -2.9865    1.4970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116   -3.6087    0.1944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0342   -3.8873   -0.3146 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8443   -2.6137   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7359   -4.9347    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8456   -3.0035   -0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5585   -2.3358   -1.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630   -2.9925   -1.1347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336   -3.9776   -1.5808 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9883   -5.0093   -2.5304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1148   -5.9004   -2.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1217   -5.9809   -2.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -3.2832   -2.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847   -4.0699   -2.5428 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8372   -1.9755   -2.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305   -0.8254   -2.7409 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9667   -0.8108   -4.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5246   -0.7849   -4.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2105   -0.8553   -4.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308   -1.3321   -3.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3086    1.3260   -4.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    1.3487   -3.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987    2.1737   -1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5140   -0.3336   -1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5070   -0.9310    0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3433    0.6485    0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3616   -1.7684    2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9341   -1.8016    4.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4795    0.1042    6.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4703    2.1085    5.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9205    2.1902    2.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7793    0.1850   -3.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073    1.3353   -2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848    0.7704    1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523    2.6244   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919    2.6737    1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940    2.9501    2.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    4.5111    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0459    6.9950   -0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017    8.5044    0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048    7.4783    1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720    5.0197    2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8799    5.2457    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083    5.3999   -0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9797    5.0534   -0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286    3.7557   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1384    2.5901    0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151    3.8974    1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280    2.6353    1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452   -0.5303    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045   -0.0460    2.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1898    1.1373    2.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6857   -0.3489    4.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4401   -1.6582    4.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289   -0.1363    4.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3465    0.6942    2.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1525   -1.0154    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5429    0.2885    0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4051   -3.5213    2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963   -4.6732    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9318   -4.2626   -1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2515   -1.7017   -0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3834   -2.5837   -1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6503   -2.5710    0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9665   -5.5863    0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2823   -5.6192   -0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4756   -4.5371    1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573   -2.0248   -0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1808   -4.5420   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066   -4.5350   -3.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0633   -5.3731   -2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856   -6.8247   -2.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427   -6.1912   -0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8387   -6.1584   -2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011   -6.9996   -3.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559   -5.7015   -3.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609   -0.5900   -2.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108   -1.1680   -4.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746   -1.5448   -4.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921    0.2063   -4.5584 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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 21 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 46 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 53 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 13  8  1  0  0  0  0
 60 17  1  0  0  0  0
 28 23  1  0  0  0  0
 35 31  1  0  0  0  0
  1 62  1  0  0  0  0
  1 63  1  0  0  0  0
  1 64  1  0  0  0  0
  2 65  1  0  0  0  0
  2 66  1  0  0  0  0
  3 67  1  6  0  0  0
  4 68  1  0  0  0  0
  7 69  1  0  0  0  0
  7 70  1  0  0  0  0
  9 71  1  0  0  0  0
 10 72  1  0  0  0  0
 11 73  1  0  0  0  0
 12 74  1  0  0  0  0
 13 75  1  0  0  0  0
 16 76  1  0  0  0  0
 17 77  1  6  0  0  0
 20 78  1  0  0  0  0
 21 79  1  6  0  0  0
 22 80  1  0  0  0  0
 22 81  1  0  0  0  0
 24 82  1  0  0  0  0
 25 83  1  0  0  0  0
 26 84  1  0  0  0  0
 27 85  1  0  0  0  0
 28 86  1  0  0  0  0
 32 87  1  0  0  0  0
 32 88  1  0  0  0  0
 33 89  1  0  0  0  0
 33 90  1  0  0  0  0
 34 91  1  0  0  0  0
 34 92  1  0  0  0  0
 35 93  1  1  0  0  0
 38 94  1  0  0  0  0
 39 95  1  1  0  0  0
 40 96  1  1  0  0  0
 41 97  1  0  0  0  0
 41 98  1  0  0  0  0
 41 99  1  0  0  0  0
 42100  1  0  0  0  0
 42101  1  0  0  0  0
 42102  1  0  0  0  0
 45103  1  0  0  0  0
 46104  1  1  0  0  0
 47105  1  6  0  0  0
 48106  1  0  0  0  0
 48107  1  0  0  0  0
 48108  1  0  0  0  0
 49109  1  0  0  0  0
 49110  1  0  0  0  0
 49111  1  0  0  0  0
 52112  1  0  0  0  0
 53113  1  1  0  0  0
 54114  1  6  0  0  0
 55115  1  0  0  0  0
 55116  1  0  0  0  0
 55117  1  0  0  0  0
 56118  1  0  0  0  0
 56119  1  0  0  0  0
 56120  1  0  0  0  0
 60121  1  6  0  0  0
 61122  1  0  0  0  0
 61123  1  0  0  0  0
 61124  1  0  0  0  0
M  END

     RDKit          3D

124127  0  0  0  0  0  0  0  0999 V2000
    5.1549   -0.6262   -3.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1295    0.8197   -3.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9598    1.0205   -2.0176 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9560    0.4617   -1.1683 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2912    0.8118    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6621    1.7102    0.7497 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3960    0.1250    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1874    0.2485    2.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6191   -0.8852    2.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3697   -0.9353    4.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799    0.1515    5.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2328    1.2569    4.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4890    1.3194    3.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5616    0.8689   -1.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448    1.1395   -0.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374    0.4459   -2.3587 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455    0.3223   -2.0093 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9487    0.0953   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -0.9850   -0.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    1.0823    0.2811 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283    2.4808    0.0127 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9346    3.1533    1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0169    4.6214    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193    5.1929    0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001    6.5605    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543    7.4326    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625    6.8624    1.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0702    5.4925    1.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    3.1293   -0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429    3.4775   -1.7563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881    3.4806    0.1091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8126    4.7841    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2316    4.2741   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3427    3.2937    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469    2.6474    0.9196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1640    1.2962    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7698    1.3200   -0.8092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882    0.0674    0.8542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1373   -0.4979    2.1417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3553    0.0629    2.7627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6398   -0.5834    4.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6424   -0.0418    2.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213   -1.9733    2.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076   -2.3852    3.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540   -2.9865    1.4970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116   -3.6087    0.1944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0342   -3.8873   -0.3146 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8443   -2.6137   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7359   -4.9347    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8456   -3.0035   -0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5585   -2.3358   -1.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630   -2.9925   -1.1347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336   -3.9776   -1.5808 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9883   -5.0093   -2.5304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1148   -5.9004   -2.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1217   -5.9809   -2.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -3.2832   -2.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847   -4.0699   -2.5428 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8372   -1.9755   -2.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305   -0.8254   -2.7409 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9667   -0.8108   -4.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5246   -0.7849   -4.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2105   -0.8553   -4.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308   -1.3321   -3.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3086    1.3260   -4.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    1.3487   -3.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987    2.1737   -1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5140   -0.3336   -1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5070   -0.9310    0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3433    0.6485    0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3616   -1.7684    2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9341   -1.8016    4.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4795    0.1042    6.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4703    2.1085    5.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9205    2.1902    2.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7793    0.1850   -3.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073    1.3353   -2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848    0.7704    1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523    2.6244   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919    2.6737    1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940    2.9501    2.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    4.5111    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0459    6.9950   -0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017    8.5044    0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048    7.4783    1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720    5.0197    2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8799    5.2457    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083    5.3999   -0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9797    5.0534   -0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286    3.7557   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1384    2.5901    0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151    3.8974    1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280    2.6353    1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452   -0.5303    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045   -0.0460    2.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1898    1.1373    2.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6857   -0.3489    4.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4401   -1.6582    4.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289   -0.1363    4.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3465    0.6942    2.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1525   -1.0154    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5429    0.2885    0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4051   -3.5213    2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963   -4.6732    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9318   -4.2626   -1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2515   -1.7017   -0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3834   -2.5837   -1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6503   -2.5710    0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9665   -5.5863    0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2823   -5.6192   -0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4756   -4.5371    1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573   -2.0248   -0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1808   -4.5420   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066   -4.5350   -3.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0633   -5.3731   -2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856   -6.8247   -2.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427   -6.1912   -0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8387   -6.1584   -2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011   -6.9996   -3.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559   -5.7015   -3.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609   -0.5900   -2.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108   -1.1680   -4.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746   -1.5448   -4.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921    0.2063   -4.5584 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  3 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 21 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 39 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 46 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  1  0
 53 57  1  0
 57 58  2  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 13  8  1  0
 60 17  1  0
 28 23  1  0
 35 31  1  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  2 65  1  0
  2 66  1  0
  3 67  1  6
  4 68  1  0
  7 69  1  0
  7 70  1  0
  9 71  1  0
 10 72  1  0
 11 73  1  0
 12 74  1  0
 13 75  1  0
 16 76  1  0
 17 77  1  6
 20 78  1  0
 21 79  1  6
 22 80  1  0
 22 81  1  0
 24 82  1  0
 25 83  1  0
 26 84  1  0
 27 85  1  0
 28 86  1  0
 32 87  1  0
 32 88  1  0
 33 89  1  0
 33 90  1  0
 34 91  1  0
 34 92  1  0
 35 93  1  1
 38 94  1  0
 39 95  1  1
 40 96  1  1
 41 97  1  0
 41 98  1  0
 41 99  1  0
 42100  1  0
 42101  1  0
 42102  1  0
 45103  1  0
 46104  1  1
 47105  1  6
 48106  1  0
 48107  1  0
 48108  1  0
 49109  1  0
 49110  1  0
 49111  1  0
 52112  1  0
 53113  1  1
 54114  1  6
 55115  1  0
 55116  1  0
 55117  1  0
 56118  1  0
 56119  1  0
 56120  1  0
 60121  1  6
 61122  1  0
 61123  1  0
 61124  1  0
M  END


  Mrv1652307012121373D          

124127  0  0  0  0            999 V2000
    5.1549   -0.6262   -3.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1295    0.8197   -3.4736 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9598    1.0205   -2.0176 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9560    0.4617   -1.1683 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2912    0.8118    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6621    1.7102    0.7497 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3960    0.1250    0.8738 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1874    0.2485    2.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6191   -0.8852    2.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3697   -0.9353    4.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799    0.1515    5.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2328    1.2569    4.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4890    1.3194    3.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5616    0.8689   -1.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448    1.1395   -0.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374    0.4459   -2.3587 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455    0.3223   -2.0093 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9487    0.0953   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -0.9850   -0.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    1.0823    0.2811 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283    2.4808    0.0127 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9346    3.1533    1.2592 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0169    4.6214    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193    5.1929    0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001    6.5605    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543    7.4326    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625    6.8624    1.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0702    5.4925    1.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    3.1293   -0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429    3.4775   -1.7563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881    3.4806    0.1091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8126    4.7841    0.0528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2316    4.2741   -0.2647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3427    3.2937    0.8992 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9469    2.6474    0.9196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1640    1.2962    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7698    1.3200   -0.8092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882    0.0674    0.8542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1373   -0.4979    2.1417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3553    0.0629    2.7627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6398   -0.5834    4.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6424   -0.0418    2.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213   -1.9733    2.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076   -2.3852    3.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540   -2.9865    1.4970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116   -3.6087    0.1944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0342   -3.8873   -0.3146 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8443   -2.6137   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7359   -4.9347    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8456   -3.0035   -0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5585   -2.3358   -1.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630   -2.9925   -1.1347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336   -3.9776   -1.5808 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9883   -5.0093   -2.5304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1148   -5.9004   -2.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1217   -5.9809   -2.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -3.2832   -2.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847   -4.0699   -2.5428 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8372   -1.9755   -2.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305   -0.8254   -2.7409 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9667   -0.8108   -4.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5246   -0.7849   -4.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2105   -0.8553   -4.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308   -1.3321   -3.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3086    1.3260   -4.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    1.3487   -3.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987    2.1737   -1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5140   -0.3336   -1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5070   -0.9310    0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3433    0.6485    0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3616   -1.7684    2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9341   -1.8016    4.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4795    0.1042    6.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4703    2.1085    5.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9205    2.1902    2.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7793    0.1850   -3.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073    1.3353   -2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848    0.7704    1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523    2.6244   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919    2.6737    1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940    2.9501    2.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    4.5111    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0459    6.9950   -0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017    8.5044    0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048    7.4783    1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720    5.0197    2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8799    5.2457    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083    5.3999   -0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9797    5.0534   -0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286    3.7557   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1384    2.5901    0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151    3.8974    1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280    2.6353    1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452   -0.5303    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045   -0.0460    2.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1898    1.1373    2.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6857   -0.3489    4.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4401   -1.6582    4.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289   -0.1363    4.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3465    0.6942    2.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1525   -1.0154    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5429    0.2885    0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4051   -3.5213    2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963   -4.6732    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9318   -4.2626   -1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2515   -1.7017   -0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3834   -2.5837   -1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6503   -2.5710    0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9665   -5.5863    0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2823   -5.6192   -0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4756   -4.5371    1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573   -2.0248   -0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1808   -4.5420   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066   -4.5350   -3.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0633   -5.3731   -2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856   -6.8247   -2.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427   -6.1912   -0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8387   -6.1584   -2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011   -6.9996   -3.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559   -5.7015   -3.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609   -0.5900   -2.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108   -1.1680   -4.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746   -1.5448   -4.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921    0.2063   -4.5584 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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 21 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 46 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 53 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 13  8  1  0  0  0  0
 60 17  1  0  0  0  0
 28 23  1  0  0  0  0
 35 31  1  0  0  0  0
  1 62  1  0  0  0  0
  1 63  1  0  0  0  0
  1 64  1  0  0  0  0
  2 65  1  0  0  0  0
  2 66  1  0  0  0  0
  3 67  1  6  0  0  0
  4 68  1  0  0  0  0
  7 69  1  0  0  0  0
  7 70  1  0  0  0  0
  9 71  1  0  0  0  0
 10 72  1  0  0  0  0
 11 73  1  0  0  0  0
 12 74  1  0  0  0  0
 13 75  1  0  0  0  0
 16 76  1  0  0  0  0
 17 77  1  6  0  0  0
 20 78  1  0  0  0  0
 21 79  1  6  0  0  0
 22 80  1  0  0  0  0
 22 81  1  0  0  0  0
 24 82  1  0  0  0  0
 25 83  1  0  0  0  0
 26 84  1  0  0  0  0
 27 85  1  0  0  0  0
 28 86  1  0  0  0  0
 32 87  1  0  0  0  0
 32 88  1  0  0  0  0
 33 89  1  0  0  0  0
 33 90  1  0  0  0  0
 34 91  1  0  0  0  0
 34 92  1  0  0  0  0
 35 93  1  1  0  0  0
 38 94  1  0  0  0  0
 39 95  1  1  0  0  0
 40 96  1  1  0  0  0
 41 97  1  0  0  0  0
 41 98  1  0  0  0  0
 41 99  1  0  0  0  0
 42100  1  0  0  0  0
 42101  1  0  0  0  0
 42102  1  0  0  0  0
 45103  1  0  0  0  0
 46104  1  1  0  0  0
 47105  1  6  0  0  0
 48106  1  0  0  0  0
 48107  1  0  0  0  0
 48108  1  0  0  0  0
 49109  1  0  0  0  0
 49110  1  0  0  0  0
 49111  1  0  0  0  0
 52112  1  0  0  0  0
 53113  1  1  0  0  0
 54114  1  6  0  0  0
 55115  1  0  0  0  0
 55116  1  0  0  0  0
 55117  1  0  0  0  0
 56118  1  0  0  0  0
 56119  1  0  0  0  0
 56120  1  0  0  0  0
 60121  1  6  0  0  0
 61122  1  0  0  0  0
 61123  1  0  0  0  0
 61124  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011137

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H63N7O9/c1-9-31(46-34(53)24-30-19-14-11-15-20-30)39(54)51-38-28(8)61-45(60)37(27(6)7)50-42(57)36(26(4)5)49-41(56)35(25(2)3)48-40(55)33-21-16-22-52(33)44(59)32(47-43(38)58)23-29-17-12-10-13-18-29/h10-15,17-20,25-28,31-33,35-38H,9,16,21-24H2,1-8H3,(H,46,53)(H,47,58)(H,48,55)(H,49,56)(H,50,57)(H,51,54)/t28-,31+,32-,33+,35+,36+,37+,38+/m1/s1

> <INCHI_KEY>
JACMSICGJTWEIY-JKZXPFHFSA-N

> <FORMULA>
C45H63N7O9

> <MOLECULAR_WEIGHT>
846.039

> <EXACT_MASS>
845.468726637

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
90.76343709569933

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(3S,6S,9S,12R,13S,16R,21aS)-16-benzyl-12-methyl-1,4,7,10,14,17-hexaoxo-3,6,9-tris(propan-2-yl)-icosahydropyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]-2-(2-phenylacetamido)butanamide

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.0034973109999994

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.857685325198613

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.451103895120776

> <JCHEM_PKA_STRONGEST_BASIC>
-2.429872613662457

> <JCHEM_POLAR_SURFACE_AREA>
221.20999999999998

> <JCHEM_REFRACTIVITY>
224.7366000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(3S,6S,9S,12R,13S,16R,21aS)-16-benzyl-3,6,9-triisopropyl-12-methyl-1,4,7,10,14,17-hexaoxo-tetradecahydropyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]-2-(2-phenylacetamido)butanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

124127  0  0  0  0  0  0  0  0999 V2000
    5.1549   -0.6262   -3.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1295    0.8197   -3.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9598    1.0205   -2.0176 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9560    0.4617   -1.1683 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2912    0.8118    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6621    1.7102    0.7497 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3960    0.1250    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1874    0.2485    2.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6191   -0.8852    2.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3697   -0.9353    4.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799    0.1515    5.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2328    1.2569    4.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4890    1.3194    3.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5616    0.8689   -1.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448    1.1395   -0.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374    0.4459   -2.3587 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455    0.3223   -2.0093 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9487    0.0953   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -0.9850   -0.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    1.0823    0.2811 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283    2.4808    0.0127 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9346    3.1533    1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0169    4.6214    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193    5.1929    0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001    6.5605    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543    7.4326    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625    6.8624    1.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0702    5.4925    1.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    3.1293   -0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429    3.4775   -1.7563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881    3.4806    0.1091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8126    4.7841    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2316    4.2741   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3427    3.2937    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469    2.6474    0.9196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1640    1.2962    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7698    1.3200   -0.8092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882    0.0674    0.8542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1373   -0.4979    2.1417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3553    0.0629    2.7627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6398   -0.5834    4.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6424   -0.0418    2.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213   -1.9733    2.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076   -2.3852    3.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540   -2.9865    1.4970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116   -3.6087    0.1944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0342   -3.8873   -0.3146 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8443   -2.6137   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7359   -4.9347    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8456   -3.0035   -0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5585   -2.3358   -1.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630   -2.9925   -1.1347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336   -3.9776   -1.5808 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9883   -5.0093   -2.5304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1148   -5.9004   -2.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1217   -5.9809   -2.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -3.2832   -2.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847   -4.0699   -2.5428 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8372   -1.9755   -2.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305   -0.8254   -2.7409 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9667   -0.8108   -4.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5246   -0.7849   -4.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2105   -0.8553   -4.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308   -1.3321   -3.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3086    1.3260   -4.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    1.3487   -3.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987    2.1737   -1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5140   -0.3336   -1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5070   -0.9310    0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3433    0.6485    0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3616   -1.7684    2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9341   -1.8016    4.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4795    0.1042    6.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4703    2.1085    5.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9205    2.1902    2.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7793    0.1850   -3.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073    1.3353   -2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848    0.7704    1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523    2.6244   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919    2.6737    1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940    2.9501    2.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    4.5111    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0459    6.9950   -0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017    8.5044    0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048    7.4783    1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720    5.0197    2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8799    5.2457    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083    5.3999   -0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9797    5.0534   -0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286    3.7557   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1384    2.5901    0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151    3.8974    1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280    2.6353    1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452   -0.5303    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045   -0.0460    2.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1898    1.1373    2.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6857   -0.3489    4.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4401   -1.6582    4.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289   -0.1363    4.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3465    0.6942    2.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1525   -1.0154    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5429    0.2885    0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4051   -3.5213    2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963   -4.6732    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9318   -4.2626   -1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2515   -1.7017   -0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3834   -2.5837   -1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6503   -2.5710    0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9665   -5.5863    0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2823   -5.6192   -0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4756   -4.5371    1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573   -2.0248   -0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1808   -4.5420   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066   -4.5350   -3.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0633   -5.3731   -2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856   -6.8247   -2.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427   -6.1912   -0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8387   -6.1584   -2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011   -6.9996   -3.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559   -5.7015   -3.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609   -0.5900   -2.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108   -1.1680   -4.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746   -1.5448   -4.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921    0.2063   -4.5584 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  3 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 21 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 39 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 46 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  1  0
 53 57  1  0
 57 58  2  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 13  8  1  0
 60 17  1  0
 28 23  1  0
 35 31  1  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  2 65  1  0
  2 66  1  0
  3 67  1  6
  4 68  1  0
  7 69  1  0
  7 70  1  0
  9 71  1  0
 10 72  1  0
 11 73  1  0
 12 74  1  0
 13 75  1  0
 16 76  1  0
 17 77  1  6
 20 78  1  0
 21 79  1  6
 22 80  1  0
 22 81  1  0
 24 82  1  0
 25 83  1  0
 26 84  1  0
 27 85  1  0
 28 86  1  0
 32 87  1  0
 32 88  1  0
 33 89  1  0
 33 90  1  0
 34 91  1  0
 34 92  1  0
 35 93  1  1
 38 94  1  0
 39 95  1  1
 40 96  1  1
 41 97  1  0
 41 98  1  0
 41 99  1  0
 42100  1  0
 42101  1  0
 42102  1  0
 45103  1  0
 46104  1  1
 47105  1  6
 48106  1  0
 48107  1  0
 48108  1  0
 49109  1  0
 49110  1  0
 49111  1  0
 52112  1  0
 53113  1  1
 54114  1  6
 55115  1  0
 55116  1  0
 55117  1  0
 56118  1  0
 56119  1  0
 56120  1  0
 60121  1  6
 61122  1  0
 61123  1  0
 61124  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       5.155  -0.626  -3.895  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.130   0.820  -3.474  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.960   1.020  -2.018  0.00  0.00           C+0
HETATM    4  N   UNK     0       5.956   0.462  -1.168  0.00  0.00           N+0
HETATM    5  C   UNK     0       6.291   0.812   0.152  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.662   1.710   0.750  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.396   0.125   0.874  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.187   0.249   2.320  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.619  -0.885   2.936  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.370  -0.935   4.284  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.680   0.152   5.074  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.233   1.257   4.478  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.489   1.319   3.115  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.562   0.869  -1.518  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.345   1.139  -0.322  0.00  0.00           O+0
HETATM   16  N   UNK     0       2.537   0.446  -2.359  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.145   0.322  -2.009  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.949   0.095  -0.527  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.368  -0.985  -0.065  0.00  0.00           O+0
HETATM   20  N   UNK     0       0.315   1.082   0.281  0.00  0.00           N+0
HETATM   21  C   UNK     0       0.328   2.481   0.013  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.935   3.153   1.259  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.017   4.621   1.109  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.119   5.193   0.451  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.200   6.561   0.325  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.254   7.433   0.812  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.163   6.862   1.466  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.070   5.492   1.598  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.862   3.129  -0.494  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.843   3.478  -1.756  0.00  0.00           O+0
HETATM   31  N   UNK     0      -2.088   3.481   0.109  0.00  0.00           N+0
HETATM   32  C   UNK     0      -2.813   4.784   0.053  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.232   4.274  -0.265  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.343   3.294   0.899  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.947   2.647   0.920  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.164   1.296   0.324  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.770   1.320  -0.809  0.00  0.00           O+0
HETATM   38  N   UNK     0      -2.788   0.067   0.854  0.00  0.00           N+0
HETATM   39  C   UNK     0      -3.137  -0.498   2.142  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.355   0.063   2.763  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.640  -0.583   4.135  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.642  -0.042   2.021  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.021  -1.973   2.162  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.108  -2.385   3.012  0.00  0.00           O+0
HETATM   45  N   UNK     0      -3.654  -2.986   1.497  0.00  0.00           N+0
HETATM   46  C   UNK     0      -3.612  -3.609   0.194  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.034  -3.887  -0.315  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.844  -2.614  -0.425  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.736  -4.935   0.487  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.846  -3.003  -0.863  0.00  0.00           C+0
HETATM   51  O   UNK     0      -3.559  -2.336  -1.729  0.00  0.00           O+0
HETATM   52  N   UNK     0      -1.463  -2.993  -1.135  0.00  0.00           N+0
HETATM   53  C   UNK     0      -0.534  -3.978  -1.581  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.988  -5.009  -2.530  0.00  0.00           C+0
HETATM   55  C   UNK     0      -2.115  -5.900  -2.006  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.122  -5.981  -2.888  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.712  -3.283  -2.100  0.00  0.00           C+0
HETATM   58  O   UNK     0       1.585  -4.070  -2.543  0.00  0.00           O+0
HETATM   59  O   UNK     0       0.837  -1.976  -2.072  0.00  0.00           O+0
HETATM   60  C   UNK     0       0.531  -0.825  -2.741  0.00  0.00           C+0
HETATM   61  C   UNK     0       0.967  -0.811  -4.223  0.00  0.00           C+0
HETATM   62  H   UNK     0       4.525  -0.785  -4.808  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.210  -0.855  -4.219  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.831  -1.332  -3.132  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.309   1.326  -4.018  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.059   1.349  -3.839  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.099   2.174  -1.842  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.514  -0.334  -1.589  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.507  -0.931   0.584  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.343   0.649   0.561  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.362  -1.768   2.329  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.934  -1.802   4.783  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.479   0.104   6.134  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.470   2.108   5.116  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.920   2.190   2.639  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.779   0.185  -3.346  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.707   1.335  -2.224  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.185   0.770   1.141  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.152   2.624  -0.754  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.892   2.674   1.446  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.194   2.950   2.081  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.859   4.511   0.069  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.046   6.995  -0.182  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.302   8.504   0.721  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.605   7.478   1.867  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.772   5.020   2.107  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.880   5.246   1.036  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.508   5.400  -0.783  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.980   5.053  -0.256  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.129   3.756  -1.238  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.138   2.590   0.626  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.515   3.897   1.793  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.628   2.635   1.963  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.145  -0.530   0.232  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.305  -0.046   2.791  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.190   1.137   2.984  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.686  -0.349   4.446  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.440  -1.658   4.076  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.929  -0.136   4.851  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.346   0.694   2.517  0.00  0.00           H+0
HETATM  101  H   UNK     0      -6.152  -1.015   2.148  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.543   0.289   0.994  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.405  -3.521   2.091  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.196  -4.673   0.310  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.932  -4.263  -1.356  0.00  0.00           H+0
HETATM  106  H   UNK     0      -5.252  -1.702  -0.295  0.00  0.00           H+0
HETATM  107  H   UNK     0      -6.383  -2.584  -1.408  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.650  -2.571   0.341  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.966  -5.586   0.982  0.00  0.00           H+0
HETATM  110  H   UNK     0      -6.282  -5.619  -0.208  0.00  0.00           H+0
HETATM  111  H   UNK     0      -6.476  -4.537   1.198  0.00  0.00           H+0
HETATM  112  H   UNK     0      -0.957  -2.025  -0.991  0.00  0.00           H+0
HETATM  113  H   UNK     0      -0.181  -4.542  -0.650  0.00  0.00           H+0
HETATM  114  H   UNK     0      -1.307  -4.535  -3.497  0.00  0.00           H+0
HETATM  115  H   UNK     0      -3.063  -5.373  -2.157  0.00  0.00           H+0
HETATM  116  H   UNK     0      -2.186  -6.825  -2.650  0.00  0.00           H+0
HETATM  117  H   UNK     0      -1.943  -6.191  -0.964  0.00  0.00           H+0
HETATM  118  H   UNK     0       0.839  -6.158  -2.072  0.00  0.00           H+0
HETATM  119  H   UNK     0      -0.301  -7.000  -3.104  0.00  0.00           H+0
HETATM  120  H   UNK     0       0.656  -5.702  -3.818  0.00  0.00           H+0
HETATM  121  H   UNK     0      -0.561  -0.590  -2.817  0.00  0.00           H+0
HETATM  122  H   UNK     0       0.111  -1.168  -4.869  0.00  0.00           H+0
HETATM  123  H   UNK     0       1.775  -1.545  -4.352  0.00  0.00           H+0
HETATM  124  H   UNK     0       1.192   0.206  -4.558  0.00  0.00           H+0
CONECT    1    2   62   63   64                                             
CONECT    2    1    3   65   66                                             
CONECT    3    2    4   14   67                                             
CONECT    4    3    5   68                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   69   70                                             
CONECT    8    7    9   13                                                  
CONECT    9    8   10   71                                                  
CONECT   10    9   11   72                                                  
CONECT   11   10   12   73                                                  
CONECT   12   11   13   74                                                  
CONECT   13   12    8   75                                                  
CONECT   14    3   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   76                                                  
CONECT   17   16   18   60   77                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   78                                                  
CONECT   21   20   22   29   79                                             
CONECT   22   21   23   80   81                                             
CONECT   23   22   24   28                                                  
CONECT   24   23   25   82                                                  
CONECT   25   24   26   83                                                  
CONECT   26   25   27   84                                                  
CONECT   27   26   28   85                                                  
CONECT   28   27   23   86                                                  
CONECT   29   21   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   35                                                  
CONECT   32   31   33   87   88                                             
CONECT   33   32   34   89   90                                             
CONECT   34   33   35   91   92                                             
CONECT   35   34   36   31   93                                             
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   94                                                  
CONECT   39   38   40   43   95                                             
CONECT   40   39   41   42   96                                             
CONECT   41   40   97   98   99                                             
CONECT   42   40  100  101  102                                             
CONECT   43   39   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46  103                                                  
CONECT   46   45   47   50  104                                             
CONECT   47   46   48   49  105                                             
CONECT   48   47  106  107  108                                             
CONECT   49   47  109  110  111                                             
CONECT   50   46   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53  112                                                  
CONECT   53   52   54   57  113                                             
CONECT   54   53   55   56  114                                             
CONECT   55   54  115  116  117                                             
CONECT   56   54  118  119  120                                             
CONECT   57   53   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   61   17  121                                             
CONECT   61   60  122  123  124                                             
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    2                                                            
CONECT   66    2                                                            
CONECT   67    3                                                            
CONECT   68    4                                                            
CONECT   69    7                                                            
CONECT   70    7                                                            
CONECT   71    9                                                            
CONECT   72   10                                                            
CONECT   73   11                                                            
CONECT   74   12                                                            
CONECT   75   13                                                            
CONECT   76   16                                                            
CONECT   77   17                                                            
CONECT   78   20                                                            
CONECT   79   21                                                            
CONECT   80   22                                                            
CONECT   81   22                                                            
CONECT   82   24                                                            
CONECT   83   25                                                            
CONECT   84   26                                                            
CONECT   85   27                                                            
CONECT   86   28                                                            
CONECT   87   32                                                            
CONECT   88   32                                                            
CONECT   89   33                                                            
CONECT   90   33                                                            
CONECT   91   34                                                            
CONECT   92   34                                                            
CONECT   93   35                                                            
CONECT   94   38                                                            
CONECT   95   39                                                            
CONECT   96   40                                                            
CONECT   97   41                                                            
CONECT   98   41                                                            
CONECT   99   41                                                            
CONECT  100   42                                                            
CONECT  101   42                                                            
CONECT  102   42                                                            
CONECT  103   45                                                            
CONECT  104   46                                                            
CONECT  105   47                                                            
CONECT  106   48                                                            
CONECT  107   48                                                            
CONECT  108   48                                                            
CONECT  109   49                                                            
CONECT  110   49                                                            
CONECT  111   49                                                            
CONECT  112   52                                                            
CONECT  113   53                                                            
CONECT  114   54                                                            
CONECT  115   55                                                            
CONECT  116   55                                                            
CONECT  117   55                                                            
CONECT  118   56                                                            
CONECT  119   56                                                            
CONECT  120   56                                                            
CONECT  121   60                                                            
CONECT  122   61                                                            
CONECT  123   61                                                            
CONECT  124   61                                                            
MASTER        0    0    0    0    0    0    0    0  124    0  254    0
END

RDKit          3D

124127  0  0  0  0  0  0  0  0999 V2000
    5.1549   -0.6262   -3.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1295    0.8197   -3.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9598    1.0205   -2.0176 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9560    0.4617   -1.1683 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2912    0.8118    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6621    1.7102    0.7497 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3960    0.1250    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1874    0.2485    2.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6191   -0.8852    2.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3697   -0.9353    4.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799    0.1515    5.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2328    1.2569    4.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4890    1.3194    3.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5616    0.8689   -1.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448    1.1395   -0.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374    0.4459   -2.3587 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455    0.3223   -2.0093 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9487    0.0953   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -0.9850   -0.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    1.0823    0.2811 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283    2.4808    0.0127 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9346    3.1533    1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0169    4.6214    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193    5.1929    0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001    6.5605    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543    7.4326    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625    6.8624    1.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0702    5.4925    1.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    3.1293   -0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429    3.4775   -1.7563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881    3.4806    0.1091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8126    4.7841    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2316    4.2741   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3427    3.2937    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469    2.6474    0.9196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1640    1.2962    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7698    1.3200   -0.8092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882    0.0674    0.8542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1373   -0.4979    2.1417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3553    0.0629    2.7627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6398   -0.5834    4.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6424   -0.0418    2.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213   -1.9733    2.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076   -2.3852    3.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540   -2.9865    1.4970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116   -3.6087    0.1944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0342   -3.8873   -0.3146 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8443   -2.6137   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7359   -4.9347    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8456   -3.0035   -0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5585   -2.3358   -1.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630   -2.9925   -1.1347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336   -3.9776   -1.5808 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9883   -5.0093   -2.5304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1148   -5.9004   -2.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1217   -5.9809   -2.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -3.2832   -2.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847   -4.0699   -2.5428 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8372   -1.9755   -2.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305   -0.8254   -2.7409 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9667   -0.8108   -4.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5246   -0.7849   -4.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2105   -0.8553   -4.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308   -1.3321   -3.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3086    1.3260   -4.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    1.3487   -3.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987    2.1737   -1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5140   -0.3336   -1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5070   -0.9310    0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3433    0.6485    0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3616   -1.7684    2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9341   -1.8016    4.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4795    0.1042    6.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4703    2.1085    5.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9205    2.1902    2.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7793    0.1850   -3.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073    1.3353   -2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848    0.7704    1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523    2.6244   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919    2.6737    1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940    2.9501    2.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    4.5111    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0459    6.9950   -0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017    8.5044    0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048    7.4783    1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720    5.0197    2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8799    5.2457    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083    5.3999   -0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9797    5.0534   -0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286    3.7557   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1384    2.5901    0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151    3.8974    1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280    2.6353    1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452   -0.5303    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045   -0.0460    2.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1898    1.1373    2.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6857   -0.3489    4.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4401   -1.6582    4.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289   -0.1363    4.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3465    0.6942    2.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1525   -1.0154    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5429    0.2885    0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4051   -3.5213    2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963   -4.6732    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9318   -4.2626   -1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2515   -1.7017   -0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3834   -2.5837   -1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6503   -2.5710    0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9665   -5.5863    0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2823   -5.6192   -0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4756   -4.5371    1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573   -2.0248   -0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1808   -4.5420   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066   -4.5350   -3.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0633   -5.3731   -2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856   -6.8247   -2.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427   -6.1912   -0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8387   -6.1584   -2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011   -6.9996   -3.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559   -5.7015   -3.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609   -0.5900   -2.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108   -1.1680   -4.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746   -1.5448   -4.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921    0.2063   -4.5584 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  3 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 21 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 39 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 46 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  1  0
 53 57  1  0
 57 58  2  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 13  8  1  0
 60 17  1  0
 28 23  1  0
 35 31  1  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  2 65  1  0
  2 66  1  0
  3 67  1  6
  4 68  1  0
  7 69  1  0
  7 70  1  0
  9 71  1  0
 10 72  1  0
 11 73  1  0
 12 74  1  0
 13 75  1  0
 16 76  1  0
 17 77  1  6
 20 78  1  0
 21 79  1  6
 22 80  1  0
 22 81  1  0
 24 82  1  0
 25 83  1  0
 26 84  1  0
 27 85  1  0
 28 86  1  0
 32 87  1  0
 32 88  1  0
 33 89  1  0
 33 90  1  0
 34 91  1  0
 34 92  1  0
 35 93  1  1
 38 94  1  0
 39 95  1  1
 40 96  1  1
 41 97  1  0
 41 98  1  0
 41 99  1  0
 42100  1  0
 42101  1  0
 42102  1  0
 45103  1  0
 46104  1  1
 47105  1  6
 48106  1  0
 48107  1  0
 48108  1  0
 49109  1  0
 49110  1  0
 49111  1  0
 52112  1  0
 53113  1  1
 54114  1  6
 55115  1  0
 55116  1  0
 55117  1  0
 56118  1  0
 56119  1  0
 56120  1  0
 60121  1  6
 61122  1  0
 61123  1  0
 61124  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-N-[(3S,6S,9S,12R,13S,16R,21AS)-16-benzyl-1,4,7,14-tetrahydroxy-12-methyl-10,17-dioxo-3,6,9-tris(propan-2-yl)-3H,6H,9H,10H,12H,13H,16H,17H,19H,20H,21H,21ah-pyrrolo[2,1-L]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]-2-[(1-hydroxy-2-phenylethylidene)amino]butanimidate	Generator

Chemical Formula

C₄₅H₆₃N₇O₉

Average Mass

846.0390 Da

Monoisotopic Mass

845.46873 Da

IUPAC Name

(2S)-N-[(3S,6S,9S,12R,13S,16R,21aS)-16-benzyl-12-methyl-1,4,7,10,14,17-hexaoxo-3,6,9-tris(propan-2-yl)-icosahydropyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]-2-(2-phenylacetamido)butanamide

Traditional Name

(2S)-N-[(3S,6S,9S,12R,13S,16R,21aS)-16-benzyl-3,6,9-triisopropyl-12-methyl-1,4,7,10,14,17-hexaoxo-tetradecahydropyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]-2-(2-phenylacetamido)butanamide

CAS Registry Number

Not Available

SMILES

CC[C@H](NC(=O)CC1=CC=CC=C1)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CC=CC=C2)NC1=O)C(C)C)C(C)C)C(C)C

InChI Identifier

InChI=1S/C45H63N7O9/c1-9-31(46-34(53)24-30-19-14-11-15-20-30)39(54)51-38-28(8)61-45(60)37(27(6)7)50-42(57)36(26(4)5)49-41(56)35(25(2)3)48-40(55)33-21-16-22-52(33)44(59)32(47-43(38)58)23-29-17-12-10-13-18-29/h10-15,17-20,25-28,31-33,35-38H,9,16,21-24H2,1-8H3,(H,46,53)(H,47,58)(H,48,55)(H,49,56)(H,50,57)(H,51,54)/t28-,31+,32-,33+,35+,36+,37+,38+/m1/s1

InChI Key

JACMSICGJTWEIY-JKZXPFHFSA-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
Xenorhabdus	NPAtlas	23025386

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.14	ALOGPS
logP	3	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	11.45	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	221.21 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	224.74 m³·mol⁻¹	ChemAxon
Polarizability	90.76 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA012161

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440297

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71619841

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Xentrivalpeptide H (NP0011137)

MOL for NP0011137 (Xentrivalpeptide H)

3D MOL for NP0011137 (Xentrivalpeptide H)

3D SDF for NP0011137 (Xentrivalpeptide H)

3D-SDF for NP0011137 (Xentrivalpeptide H)

PDB for NP0011137 (Xentrivalpeptide H)

3D PDB for NP0011137 (Xentrivalpeptide H)

SMILES for NP0011137 (Xentrivalpeptide H)

INCHI for NP0011137 (Xentrivalpeptide H)

Structure for NP0011137 (Xentrivalpeptide H)

3D Structure for NP0011137 (Xentrivalpeptide H)