NP-MRD: Showing NP-Card for PF 1171G (NP0041289)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 23:14:20 UTC

Updated at

2021-06-30 00:15:43 UTC

NP-MRD ID

NP0041289

Secondary Accession Numbers

None

Natural Product Identification

Common Name

PF 1171G

Provided By

JEOL Database JEOL Logo

Description

PF 1171G is found in ascomycete OK-128. PF 1171G was first documented in 2012 (Kuo, Y.-H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101143D          

104106  0  0  0  0            999 V2000
   -4.0181    5.5175    0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1461    4.5553    1.3218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8691    3.1077    0.8535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1750    2.5188    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3172    2.1852    1.9771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0301    0.8498    1.4178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1509   -0.3035    2.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5129   -0.3008    3.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8420   -1.5958    1.3791 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0069   -1.8946    0.4131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6284   -2.5912   -0.9104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7814   -1.6893   -1.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9506   -3.9441   -0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465   -2.7075    2.3066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302   -3.4080    2.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439   -4.3277    3.4558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632   -3.0721    2.0087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3671   -2.1297    2.9206 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0571   -2.7283    4.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784   -4.3446    1.7825 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3793   -4.7396    0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8348   -5.8842    0.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304   -3.7390   -0.2972 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2103   -4.5086   -1.5851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0009   -5.0743   -2.3556 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4742   -6.0837   -3.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058   -3.9700   -3.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828   -2.9191    0.1600 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0282   -3.6180    0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265   -1.5422    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0550   -0.9443    0.5636 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599   -0.7454   -0.9294 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6774   -0.7418   -2.3704 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9682    0.0624   -2.5461 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0262    1.3253   -1.6848 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6629    1.7192   -1.1385 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0261    0.6268   -0.3979 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768    0.8239    0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8267    0.1250    0.8473 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966    1.8863    1.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8409    2.1158    2.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1754    3.0946    2.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697    3.8337    3.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736    3.5789    3.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299    2.5898    2.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744    2.2552    2.0894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363    2.7613    2.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1004    3.6646    3.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0606    5.2147    1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2509    6.5209    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8950    5.5827   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3388    4.5849    2.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0541    4.9438    0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1448    3.1335    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5713    3.1513   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0179    1.5244   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9404    2.4379    1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0632    2.0709    2.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7210    0.7836    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9221   -1.4088    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7582   -2.5101    0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5297   -0.9660    0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5707   -2.7794   -1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   -1.5058   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2699   -0.7211   -1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6452   -2.1502   -2.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5321   -4.5771   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8631   -4.4731   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9412   -3.8375   -0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4404   -2.9491    2.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091   -2.6009    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395   -1.8047    2.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611   -1.2305    3.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379   -1.9935    4.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861   -3.6129    4.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8075   -3.0059    4.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909   -5.0755    2.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077   -3.0856   -0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885   -5.3337   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -3.8610   -2.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623   -5.6031   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461   -5.6154   -4.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110   -6.9127   -2.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754   -6.5073   -3.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858   -3.4069   -3.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178   -3.2632   -2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   -4.3944   -3.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2715   -4.5623    0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -3.8076    1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478   -3.0301    0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664   -1.1932   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058   -0.3003   -3.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8383   -1.7573   -2.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343   -0.5682   -2.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723    0.3322   -3.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7169    1.1594   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488    2.1504   -2.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873    1.9649   -1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7317    2.6284   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362    1.5218    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173    3.2716    3.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238    4.5973    4.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9216    4.1605    3.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0018    1.4458    1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  2  0  0  0  0
 47 46  1  0  0  0  0
 30 28  1  0  0  0  0
 46 45  1  0  0  0  0
 28 23  1  0  0  0  0
 37 36  1  0  0  0  0
 23 24  1  0  0  0  0
 32 33  1  0  0  0  0
 23 21  1  0  0  0  0
 45 40  2  0  0  0  0
 21 22  2  0  0  0  0
 33 34  1  0  0  0  0
 21 20  1  0  0  0  0
 40 41  1  0  0  0  0
 20 17  1  0  0  0  0
 34 35  1  0  0  0  0
 17 18  1  0  0  0  0
 41 42  2  0  0  0  0
 17 15  1  0  0  0  0
 35 36  1  0  0  0  0
 15 16  2  0  0  0  0
 42 43  1  0  0  0  0
 15 14  1  0  0  0  0
 14  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9  7  1  0  0  0  0
  6  7  1  0  0  0  0
 43 44  2  0  0  0  0
  7  8  2  0  0  0  0
 44 45  1  0  0  0  0
  5  3  1  0  0  0  0
 37 32  1  0  0  0  0
  3  2  1  0  0  0  0
 40 38  1  0  0  0  0
  2  1  1  0  0  0  0
  6  5  1  0  0  0  0
  3  4  1  0  0  0  0
 47 48  2  0  0  0  0
 24 25  1  0  0  0  0
 11 10  1  0  0  0  0
 25 26  1  0  0  0  0
 38 39  2  0  0  0  0
 25 27  1  0  0  0  0
 38 37  1  0  0  0  0
 28 29  1  0  0  0  0
  5 47  1  0  0  0  0
 18 19  1  0  0  0  0
 32 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 63  1  6  0  0  0
 10 61  1  0  0  0  0
 10 62  1  0  0  0  0
  9 60  1  6  0  0  0
 32 91  1  6  0  0  0
 33 92  1  0  0  0  0
 33 93  1  0  0  0  0
 34 94  1  0  0  0  0
 34 95  1  0  0  0  0
 35 96  1  0  0  0  0
 35 97  1  0  0  0  0
 36 98  1  0  0  0  0
 36 99  1  0  0  0  0
  6 59  1  0  0  0  0
  5 58  1  1  0  0  0
 46104  1  0  0  0  0
 41100  1  0  0  0  0
 42101  1  0  0  0  0
 43102  1  0  0  0  0
 44103  1  0  0  0  0
 23 78  1  6  0  0  0
 24 79  1  0  0  0  0
 24 80  1  0  0  0  0
 20 77  1  0  0  0  0
 17 71  1  6  0  0  0
 18 72  1  0  0  0  0
 18 73  1  0  0  0  0
 14 70  1  0  0  0  0
  3 54  1  6  0  0  0
  2 52  1  0  0  0  0
  2 53  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  4 55  1  0  0  0  0
  4 56  1  0  0  0  0
  4 57  1  0  0  0  0
 25 81  1  1  0  0  0
 26 82  1  0  0  0  0
 26 83  1  0  0  0  0
 26 84  1  0  0  0  0
 27 85  1  0  0  0  0
 27 86  1  0  0  0  0
 27 87  1  0  0  0  0
 29 88  1  0  0  0  0
 29 89  1  0  0  0  0
 29 90  1  0  0  0  0
 19 74  1  0  0  0  0
 19 75  1  0  0  0  0
 19 76  1  0  0  0  0
 12 64  1  0  0  0  0
 12 65  1  0  0  0  0
 12 66  1  0  0  0  0
 13 67  1  0  0  0  0
 13 68  1  0  0  0  0
 13 69  1  0  0  0  0
M  END

     RDKit          3D

104106  0  0  0  0  0  0  0  0999 V2000
   -4.0181    5.5175    0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1461    4.5553    1.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8691    3.1077    0.8535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1750    2.5188    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3172    2.1852    1.9771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0301    0.8498    1.4178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1509   -0.3035    2.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5129   -0.3008    3.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8420   -1.5958    1.3791 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0069   -1.8946    0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6284   -2.5912   -0.9104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7814   -1.6893   -1.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9506   -3.9441   -0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465   -2.7075    2.3066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302   -3.4080    2.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439   -4.3277    3.4558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632   -3.0721    2.0087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3671   -2.1297    2.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571   -2.7283    4.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784   -4.3446    1.7825 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3793   -4.7396    0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8348   -5.8842    0.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304   -3.7390   -0.2972 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2103   -4.5086   -1.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -5.0743   -2.3556 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4742   -6.0837   -3.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058   -3.9700   -3.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828   -2.9191    0.1600 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0282   -3.6180    0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265   -1.5422    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0550   -0.9443    0.5636 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599   -0.7454   -0.9294 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6774   -0.7418   -2.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682    0.0624   -2.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    1.3253   -1.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629    1.7192   -1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0261    0.6268   -0.3979 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768    0.8239    0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8267    0.1250    0.8473 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966    1.8863    1.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8409    2.1158    2.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1754    3.0946    2.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697    3.8337    3.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736    3.5789    3.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299    2.5898    2.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744    2.2552    2.0894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363    2.7613    2.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1004    3.6646    3.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0606    5.2147    1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2509    6.5209    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8950    5.5827   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3388    4.5849    2.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0541    4.9438    0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1448    3.1335    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5713    3.1513   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0179    1.5244   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9404    2.4379    1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0632    2.0709    2.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7210    0.7836    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9221   -1.4088    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7582   -2.5101    0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5297   -0.9660    0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5707   -2.7794   -1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   -1.5058   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2699   -0.7211   -1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6452   -2.1502   -2.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5321   -4.5771   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8631   -4.4731   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9412   -3.8375   -0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4404   -2.9491    2.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091   -2.6009    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395   -1.8047    2.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611   -1.2305    3.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379   -1.9935    4.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861   -3.6129    4.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8075   -3.0059    4.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909   -5.0755    2.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077   -3.0856   -0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885   -5.3337   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -3.8610   -2.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623   -5.6031   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461   -5.6154   -4.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110   -6.9127   -2.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754   -6.5073   -3.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858   -3.4069   -3.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178   -3.2632   -2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   -4.3944   -3.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2715   -4.5623    0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -3.8076    1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478   -3.0301    0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664   -1.1932   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058   -0.3003   -3.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8383   -1.7573   -2.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343   -0.5682   -2.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723    0.3322   -3.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7169    1.1594   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488    2.1504   -2.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873    1.9649   -1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7317    2.6284   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362    1.5218    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173    3.2716    3.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238    4.5973    4.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9216    4.1605    3.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0018    1.4458    1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  2  0
 47 46  1  0
 30 28  1  0
 46 45  1  0
 28 23  1  0
 37 36  1  0
 23 24  1  0
 32 33  1  0
 23 21  1  0
 45 40  2  0
 21 22  2  0
 33 34  1  0
 21 20  1  0
 40 41  1  0
 20 17  1  0
 34 35  1  0
 17 18  1  0
 41 42  2  0
 17 15  1  0
 35 36  1  0
 15 16  2  0
 42 43  1  0
 15 14  1  0
 14  9  1  0
  9 10  1  0
  9  7  1  0
  6  7  1  0
 43 44  2  0
  7  8  2  0
 44 45  1  0
  5  3  1  0
 37 32  1  0
  3  2  1  0
 40 38  1  0
  2  1  1  0
  6  5  1  0
  3  4  1  0
 47 48  2  0
 24 25  1  0
 11 10  1  0
 25 26  1  0
 38 39  2  0
 25 27  1  0
 38 37  1  0
 28 29  1  0
  5 47  1  0
 18 19  1  0
 32 30  1  0
 11 12  1  0
 11 13  1  0
 11 63  1  6
 10 61  1  0
 10 62  1  0
  9 60  1  6
 32 91  1  6
 33 92  1  0
 33 93  1  0
 34 94  1  0
 34 95  1  0
 35 96  1  0
 35 97  1  0
 36 98  1  0
 36 99  1  0
  6 59  1  0
  5 58  1  1
 46104  1  0
 41100  1  0
 42101  1  0
 43102  1  0
 44103  1  0
 23 78  1  6
 24 79  1  0
 24 80  1  0
 20 77  1  0
 17 71  1  6
 18 72  1  0
 18 73  1  0
 14 70  1  0
  3 54  1  6
  2 52  1  0
  2 53  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 55  1  0
  4 56  1  0
  4 57  1  0
 25 81  1  1
 26 82  1  0
 26 83  1  0
 26 84  1  0
 27 85  1  0
 27 86  1  0
 27 87  1  0
 29 88  1  0
 29 89  1  0
 29 90  1  0
 19 74  1  0
 19 75  1  0
 19 76  1  0
 12 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  0
 13 68  1  0
 13 69  1  0
M  END


  Mrv1652306212101143D          

104106  0  0  0  0            999 V2000
   -4.0181    5.5175    0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1461    4.5553    1.3218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8691    3.1077    0.8535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1750    2.5188    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3172    2.1852    1.9771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0301    0.8498    1.4178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1509   -0.3035    2.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5129   -0.3008    3.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8420   -1.5958    1.3791 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0069   -1.8946    0.4131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6284   -2.5912   -0.9104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7814   -1.6893   -1.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9506   -3.9441   -0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465   -2.7075    2.3066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302   -3.4080    2.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439   -4.3277    3.4558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632   -3.0721    2.0087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3671   -2.1297    2.9206 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0571   -2.7283    4.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784   -4.3446    1.7825 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3793   -4.7396    0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8348   -5.8842    0.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304   -3.7390   -0.2972 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2103   -4.5086   -1.5851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0009   -5.0743   -2.3556 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4742   -6.0837   -3.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058   -3.9700   -3.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828   -2.9191    0.1600 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0282   -3.6180    0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265   -1.5422    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0550   -0.9443    0.5636 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599   -0.7454   -0.9294 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6774   -0.7418   -2.3704 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9682    0.0624   -2.5461 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0262    1.3253   -1.6848 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6629    1.7192   -1.1385 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0261    0.6268   -0.3979 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768    0.8239    0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8267    0.1250    0.8473 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966    1.8863    1.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8409    2.1158    2.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1754    3.0946    2.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697    3.8337    3.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736    3.5789    3.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299    2.5898    2.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744    2.2552    2.0894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363    2.7613    2.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1004    3.6646    3.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0606    5.2147    1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2509    6.5209    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8950    5.5827   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3388    4.5849    2.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0541    4.9438    0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1448    3.1335    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5713    3.1513   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0179    1.5244   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9404    2.4379    1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0632    2.0709    2.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7210    0.7836    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9221   -1.4088    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7582   -2.5101    0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5297   -0.9660    0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5707   -2.7794   -1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   -1.5058   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2699   -0.7211   -1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6452   -2.1502   -2.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5321   -4.5771   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8631   -4.4731   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9412   -3.8375   -0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4404   -2.9491    2.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091   -2.6009    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395   -1.8047    2.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611   -1.2305    3.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379   -1.9935    4.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861   -3.6129    4.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8075   -3.0059    4.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909   -5.0755    2.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077   -3.0856   -0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885   -5.3337   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -3.8610   -2.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623   -5.6031   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461   -5.6154   -4.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110   -6.9127   -2.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754   -6.5073   -3.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858   -3.4069   -3.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178   -3.2632   -2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   -4.3944   -3.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2715   -4.5623    0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -3.8076    1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478   -3.0301    0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664   -1.1932   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058   -0.3003   -3.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8383   -1.7573   -2.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343   -0.5682   -2.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723    0.3322   -3.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7169    1.1594   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488    2.1504   -2.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873    1.9649   -1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7317    2.6284   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362    1.5218    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173    3.2716    3.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238    4.5973    4.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9216    4.1605    3.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0018    1.4458    1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  2  0  0  0  0
 47 46  1  0  0  0  0
 30 28  1  0  0  0  0
 46 45  1  0  0  0  0
 28 23  1  0  0  0  0
 37 36  1  0  0  0  0
 23 24  1  0  0  0  0
 32 33  1  0  0  0  0
 23 21  1  0  0  0  0
 45 40  2  0  0  0  0
 21 22  2  0  0  0  0
 33 34  1  0  0  0  0
 21 20  1  0  0  0  0
 40 41  1  0  0  0  0
 20 17  1  0  0  0  0
 34 35  1  0  0  0  0
 17 18  1  0  0  0  0
 41 42  2  0  0  0  0
 17 15  1  0  0  0  0
 35 36  1  0  0  0  0
 15 16  2  0  0  0  0
 42 43  1  0  0  0  0
 15 14  1  0  0  0  0
 14  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9  7  1  0  0  0  0
  6  7  1  0  0  0  0
 43 44  2  0  0  0  0
  7  8  2  0  0  0  0
 44 45  1  0  0  0  0
  5  3  1  0  0  0  0
 37 32  1  0  0  0  0
  3  2  1  0  0  0  0
 40 38  1  0  0  0  0
  2  1  1  0  0  0  0
  6  5  1  0  0  0  0
  3  4  1  0  0  0  0
 47 48  2  0  0  0  0
 24 25  1  0  0  0  0
 11 10  1  0  0  0  0
 25 26  1  0  0  0  0
 38 39  2  0  0  0  0
 25 27  1  0  0  0  0
 38 37  1  0  0  0  0
 28 29  1  0  0  0  0
  5 47  1  0  0  0  0
 18 19  1  0  0  0  0
 32 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 63  1  6  0  0  0
 10 61  1  0  0  0  0
 10 62  1  0  0  0  0
  9 60  1  6  0  0  0
 32 91  1  6  0  0  0
 33 92  1  0  0  0  0
 33 93  1  0  0  0  0
 34 94  1  0  0  0  0
 34 95  1  0  0  0  0
 35 96  1  0  0  0  0
 35 97  1  0  0  0  0
 36 98  1  0  0  0  0
 36 99  1  0  0  0  0
  6 59  1  0  0  0  0
  5 58  1  1  0  0  0
 46104  1  0  0  0  0
 41100  1  0  0  0  0
 42101  1  0  0  0  0
 43102  1  0  0  0  0
 44103  1  0  0  0  0
 23 78  1  6  0  0  0
 24 79  1  0  0  0  0
 24 80  1  0  0  0  0
 20 77  1  0  0  0  0
 17 71  1  6  0  0  0
 18 72  1  0  0  0  0
 18 73  1  0  0  0  0
 14 70  1  0  0  0  0
  3 54  1  6  0  0  0
  2 52  1  0  0  0  0
  2 53  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  4 55  1  0  0  0  0
  4 56  1  0  0  0  0
  4 57  1  0  0  0  0
 25 81  1  1  0  0  0
 26 82  1  0  0  0  0
 26 83  1  0  0  0  0
 26 84  1  0  0  0  0
 27 85  1  0  0  0  0
 27 86  1  0  0  0  0
 27 87  1  0  0  0  0
 29 88  1  0  0  0  0
 29 89  1  0  0  0  0
 29 90  1  0  0  0  0
 19 74  1  0  0  0  0
 19 75  1  0  0  0  0
 19 76  1  0  0  0  0
 12 64  1  0  0  0  0
 12 65  1  0  0  0  0
 12 66  1  0  0  0  0
 13 67  1  0  0  0  0
 13 68  1  0  0  0  0
 13 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041289

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C2=C(C([H])=C([H])C([H])=C2[H])C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C1=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H56N6O6/c1-9-23(7)30-34(46)38-26-16-12-11-15-24(26)35(47)42-18-14-13-17-28(42)36(48)41(8)29(20-22(5)6)33(45)37-25(10-2)31(43)39-27(19-21(3)4)32(44)40-30/h11-12,15-16,21-23,25,27-30H,9-10,13-14,17-20H2,1-8H3,(H,37,45)(H,38,46)(H,39,43)(H,40,44)/t23-,25+,27-,28-,29-,30+/m0/s1

> <INCHI_KEY>
FOCKVLFURVJJQP-NQQCWNKVSA-N

> <FORMULA>
C36H56N6O6

> <MOLECULAR_WEIGHT>
668.88

> <EXACT_MASS>
668.426133547

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
73.12702465307136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11R,14S,17R,20S,23S)-11-[(2S)-butan-2-yl]-17-ethyl-21-methyl-14,20-bis(2-methylpropyl)-1,9,12,15,18,21-hexaazatricyclo[21.4.0.0^{3,8}]heptacosa-3(8),4,6-triene-2,10,13,16,19,22-hexone

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
4.363006721333333

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.243884726964522

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.64518973082558

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5607980524210898

> <JCHEM_POLAR_SURFACE_AREA>
157.02

> <JCHEM_REFRACTIVITY>
184.67509999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11R,14S,17R,20S,23S)-11-[(2S)-butan-2-yl]-17-ethyl-21-methyl-14,20-bis(2-methylpropyl)-1,9,12,15,18,21-hexaazatricyclo[21.4.0.0^{3,8}]heptacosa-3(8),4,6-triene-2,10,13,16,19,22-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

104106  0  0  0  0  0  0  0  0999 V2000
   -4.0181    5.5175    0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1461    4.5553    1.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8691    3.1077    0.8535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1750    2.5188    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3172    2.1852    1.9771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0301    0.8498    1.4178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1509   -0.3035    2.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5129   -0.3008    3.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8420   -1.5958    1.3791 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0069   -1.8946    0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6284   -2.5912   -0.9104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7814   -1.6893   -1.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9506   -3.9441   -0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465   -2.7075    2.3066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302   -3.4080    2.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439   -4.3277    3.4558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632   -3.0721    2.0087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3671   -2.1297    2.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571   -2.7283    4.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784   -4.3446    1.7825 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3793   -4.7396    0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8348   -5.8842    0.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304   -3.7390   -0.2972 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2103   -4.5086   -1.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -5.0743   -2.3556 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4742   -6.0837   -3.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058   -3.9700   -3.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828   -2.9191    0.1600 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0282   -3.6180    0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265   -1.5422    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0550   -0.9443    0.5636 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599   -0.7454   -0.9294 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6774   -0.7418   -2.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682    0.0624   -2.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    1.3253   -1.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629    1.7192   -1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0261    0.6268   -0.3979 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768    0.8239    0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8267    0.1250    0.8473 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966    1.8863    1.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8409    2.1158    2.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1754    3.0946    2.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697    3.8337    3.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736    3.5789    3.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299    2.5898    2.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744    2.2552    2.0894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363    2.7613    2.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1004    3.6646    3.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0606    5.2147    1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2509    6.5209    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8950    5.5827   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3388    4.5849    2.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0541    4.9438    0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1448    3.1335    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5713    3.1513   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0179    1.5244   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9404    2.4379    1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0632    2.0709    2.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7210    0.7836    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9221   -1.4088    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7582   -2.5101    0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5297   -0.9660    0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5707   -2.7794   -1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   -1.5058   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2699   -0.7211   -1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6452   -2.1502   -2.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5321   -4.5771   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8631   -4.4731   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9412   -3.8375   -0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4404   -2.9491    2.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091   -2.6009    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395   -1.8047    2.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611   -1.2305    3.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379   -1.9935    4.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861   -3.6129    4.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8075   -3.0059    4.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909   -5.0755    2.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077   -3.0856   -0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885   -5.3337   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -3.8610   -2.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623   -5.6031   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461   -5.6154   -4.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110   -6.9127   -2.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754   -6.5073   -3.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858   -3.4069   -3.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178   -3.2632   -2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   -4.3944   -3.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2715   -4.5623    0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -3.8076    1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478   -3.0301    0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664   -1.1932   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058   -0.3003   -3.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8383   -1.7573   -2.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343   -0.5682   -2.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723    0.3322   -3.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7169    1.1594   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488    2.1504   -2.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873    1.9649   -1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7317    2.6284   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362    1.5218    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173    3.2716    3.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238    4.5973    4.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9216    4.1605    3.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0018    1.4458    1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  2  0
 47 46  1  0
 30 28  1  0
 46 45  1  0
 28 23  1  0
 37 36  1  0
 23 24  1  0
 32 33  1  0
 23 21  1  0
 45 40  2  0
 21 22  2  0
 33 34  1  0
 21 20  1  0
 40 41  1  0
 20 17  1  0
 34 35  1  0
 17 18  1  0
 41 42  2  0
 17 15  1  0
 35 36  1  0
 15 16  2  0
 42 43  1  0
 15 14  1  0
 14  9  1  0
  9 10  1  0
  9  7  1  0
  6  7  1  0
 43 44  2  0
  7  8  2  0
 44 45  1  0
  5  3  1  0
 37 32  1  0
  3  2  1  0
 40 38  1  0
  2  1  1  0
  6  5  1  0
  3  4  1  0
 47 48  2  0
 24 25  1  0
 11 10  1  0
 25 26  1  0
 38 39  2  0
 25 27  1  0
 38 37  1  0
 28 29  1  0
  5 47  1  0
 18 19  1  0
 32 30  1  0
 11 12  1  0
 11 13  1  0
 11 63  1  6
 10 61  1  0
 10 62  1  0
  9 60  1  6
 32 91  1  6
 33 92  1  0
 33 93  1  0
 34 94  1  0
 34 95  1  0
 35 96  1  0
 35 97  1  0
 36 98  1  0
 36 99  1  0
  6 59  1  0
  5 58  1  1
 46104  1  0
 41100  1  0
 42101  1  0
 43102  1  0
 44103  1  0
 23 78  1  6
 24 79  1  0
 24 80  1  0
 20 77  1  0
 17 71  1  6
 18 72  1  0
 18 73  1  0
 14 70  1  0
  3 54  1  6
  2 52  1  0
  2 53  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 55  1  0
  4 56  1  0
  4 57  1  0
 25 81  1  1
 26 82  1  0
 26 83  1  0
 26 84  1  0
 27 85  1  0
 27 86  1  0
 27 87  1  0
 29 88  1  0
 29 89  1  0
 29 90  1  0
 19 74  1  0
 19 75  1  0
 19 76  1  0
 12 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  0
 13 68  1  0
 13 69  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.018   5.518   0.967  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.146   4.555   1.322  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.869   3.108   0.854  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.175   2.519   0.289  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.317   2.185   1.977  0.00  0.00           C+0
HETATM    6  N   UNK     0      -4.030   0.850   1.418  0.00  0.00           N+0
HETATM    7  C   UNK     0      -4.151  -0.304   2.170  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.513  -0.301   3.342  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.842  -1.596   1.379  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.007  -1.895   0.413  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.628  -2.591  -0.910  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.781  -1.689  -1.810  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.951  -3.944  -0.709  0.00  0.00           C+0
HETATM   14  N   UNK     0      -3.647  -2.708   2.307  0.00  0.00           N+0
HETATM   15  C   UNK     0      -2.530  -3.408   2.639  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.644  -4.328   3.456  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.163  -3.072   2.009  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.367  -2.130   2.921  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.057  -2.728   4.257  0.00  0.00           C+0
HETATM   20  N   UNK     0      -0.478  -4.345   1.783  0.00  0.00           N+0
HETATM   21  C   UNK     0       0.379  -4.740   0.804  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.835  -5.884   0.869  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.830  -3.739  -0.297  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.210  -4.509  -1.585  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.001  -5.074  -2.356  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.474  -6.084  -3.404  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.806  -3.970  -3.043  0.00  0.00           C+0
HETATM   28  N   UNK     0       1.983  -2.919   0.160  0.00  0.00           N+0
HETATM   29  C   UNK     0       3.028  -3.618   0.911  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.127  -1.542   0.003  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.055  -0.944   0.564  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.160  -0.745  -0.929  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.677  -0.742  -2.370  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.968   0.062  -2.546  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.026   1.325  -1.685  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.663   1.719  -1.139  0.00  0.00           C+0
HETATM   37  N   UNK     0       1.026   0.627  -0.398  0.00  0.00           N+0
HETATM   38  C   UNK     0       0.177   0.824   0.685  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.827   0.125   0.847  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.497   1.886   1.688  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.841   2.116   2.029  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.175   3.095   2.962  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.170   3.834   3.575  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.174   3.579   3.281  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.530   2.590   2.357  0.00  0.00           C+0
HETATM   46  N   UNK     0      -1.874   2.255   2.089  0.00  0.00           N+0
HETATM   47  C   UNK     0      -3.036   2.761   2.642  0.00  0.00           C+0
HETATM   48  O   UNK     0      -3.100   3.665   3.471  0.00  0.00           O+0
HETATM   49  H   UNK     0      -3.061   5.215   1.396  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.251   6.521   1.337  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.895   5.583  -0.119  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.339   4.585   2.400  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.054   4.944   0.844  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.145   3.134   0.028  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.571   3.151  -0.513  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.018   1.524  -0.139  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.940   2.438   1.069  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.063   2.071   2.773  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.721   0.784   0.455  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.922  -1.409   0.828  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.758  -2.510   0.927  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.530  -0.966   0.151  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.571  -2.779  -1.443  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.788  -1.506  -1.391  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.270  -0.721  -1.962  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.645  -2.150  -2.795  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.532  -4.577  -0.031  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.863  -4.473  -1.664  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.941  -3.837  -0.303  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.440  -2.949   2.892  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.309  -2.601   1.039  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.540  -1.805   2.401  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.961  -1.230   3.123  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.638  -1.994   4.824  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.686  -3.613   4.120  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.808  -3.006   4.866  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.691  -5.075   2.459  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.008  -3.086  -0.516  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.889  -5.334  -1.332  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.786  -3.861  -2.255  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.662  -5.603  -1.659  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.146  -5.615  -4.132  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.011  -6.913  -2.931  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.375  -6.507  -3.950  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.186  -3.407  -3.749  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.218  -3.263  -2.320  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.648  -4.394  -3.600  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.272  -4.562   0.417  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.668  -3.808   1.926  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.948  -3.030   0.977  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.166  -1.193  -0.910  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.906  -0.300  -3.015  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.838  -1.757  -2.740  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.834  -0.568  -2.310  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.072   0.332  -3.604  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.717   1.159  -0.850  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.449   2.150  -2.270  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.987   1.965  -1.968  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.732   2.628  -0.537  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.636   1.522   1.582  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.217   3.272   3.217  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.424   4.597   4.307  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.922   4.160   3.811  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.002   1.446   1.486  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    3    1   52   53                                             
CONECT    3    5    2    4   54                                             
CONECT    4    3   55   56   57                                             
CONECT    5    3    6   47   58                                             
CONECT    6    7    5   59                                                  
CONECT    7    9    6    8                                                  
CONECT    8    7                                                            
CONECT    9   14   10    7   60                                             
CONECT   10    9   11   61   62                                             
CONECT   11   10   12   13   63                                             
CONECT   12   11   64   65   66                                             
CONECT   13   11   67   68   69                                             
CONECT   14   15    9   70                                                  
CONECT   15   17   16   14                                                  
CONECT   16   15                                                            
CONECT   17   20   18   15   71                                             
CONECT   18   17   19   72   73                                             
CONECT   19   18   74   75   76                                             
CONECT   20   21   17   77                                                  
CONECT   21   23   22   20                                                  
CONECT   22   21                                                            
CONECT   23   28   24   21   78                                             
CONECT   24   23   25   79   80                                             
CONECT   25   24   26   27   81                                             
CONECT   26   25   82   83   84                                             
CONECT   27   25   85   86   87                                             
CONECT   28   30   23   29                                                  
CONECT   29   28   88   89   90                                             
CONECT   30   31   28   32                                                  
CONECT   31   30                                                            
CONECT   32   33   37   30   91                                             
CONECT   33   32   34   92   93                                             
CONECT   34   33   35   94   95                                             
CONECT   35   34   36   96   97                                             
CONECT   36   37   35   98   99                                             
CONECT   37   36   32   38                                                  
CONECT   38   40   39   37                                                  
CONECT   39   38                                                            
CONECT   40   45   41   38                                                  
CONECT   41   40   42  100                                                  
CONECT   42   41   43  101                                                  
CONECT   43   42   44  102                                                  
CONECT   44   43   45  103                                                  
CONECT   45   46   40   44                                                  
CONECT   46   47   45  104                                                  
CONECT   47   46   48    5                                                  
CONECT   48   47                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    2                                                            
CONECT   53    2                                                            
CONECT   54    3                                                            
CONECT   55    4                                                            
CONECT   56    4                                                            
CONECT   57    4                                                            
CONECT   58    5                                                            
CONECT   59    6                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   12                                                            
CONECT   65   12                                                            
CONECT   66   12                                                            
CONECT   67   13                                                            
CONECT   68   13                                                            
CONECT   69   13                                                            
CONECT   70   14                                                            
CONECT   71   17                                                            
CONECT   72   18                                                            
CONECT   73   18                                                            
CONECT   74   19                                                            
CONECT   75   19                                                            
CONECT   76   19                                                            
CONECT   77   20                                                            
CONECT   78   23                                                            
CONECT   79   24                                                            
CONECT   80   24                                                            
CONECT   81   25                                                            
CONECT   82   26                                                            
CONECT   83   26                                                            
CONECT   84   26                                                            
CONECT   85   27                                                            
CONECT   86   27                                                            
CONECT   87   27                                                            
CONECT   88   29                                                            
CONECT   89   29                                                            
CONECT   90   29                                                            
CONECT   91   32                                                            
CONECT   92   33                                                            
CONECT   93   33                                                            
CONECT   94   34                                                            
CONECT   95   34                                                            
CONECT   96   35                                                            
CONECT   97   35                                                            
CONECT   98   36                                                            
CONECT   99   36                                                            
CONECT  100   41                                                            
CONECT  101   42                                                            
CONECT  102   43                                                            
CONECT  103   44                                                            
CONECT  104   46                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  212    0
END

RDKit          3D

104106  0  0  0  0  0  0  0  0999 V2000
   -4.0181    5.5175    0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1461    4.5553    1.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8691    3.1077    0.8535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1750    2.5188    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3172    2.1852    1.9771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0301    0.8498    1.4178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1509   -0.3035    2.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5129   -0.3008    3.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8420   -1.5958    1.3791 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0069   -1.8946    0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6284   -2.5912   -0.9104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7814   -1.6893   -1.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9506   -3.9441   -0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465   -2.7075    2.3066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302   -3.4080    2.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439   -4.3277    3.4558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632   -3.0721    2.0087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3671   -2.1297    2.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571   -2.7283    4.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784   -4.3446    1.7825 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3793   -4.7396    0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8348   -5.8842    0.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304   -3.7390   -0.2972 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2103   -4.5086   -1.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -5.0743   -2.3556 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4742   -6.0837   -3.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058   -3.9700   -3.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828   -2.9191    0.1600 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0282   -3.6180    0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265   -1.5422    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0550   -0.9443    0.5636 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599   -0.7454   -0.9294 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6774   -0.7418   -2.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682    0.0624   -2.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    1.3253   -1.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629    1.7192   -1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0261    0.6268   -0.3979 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768    0.8239    0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8267    0.1250    0.8473 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966    1.8863    1.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8409    2.1158    2.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1754    3.0946    2.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697    3.8337    3.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736    3.5789    3.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299    2.5898    2.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744    2.2552    2.0894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363    2.7613    2.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1004    3.6646    3.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0606    5.2147    1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2509    6.5209    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8950    5.5827   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3388    4.5849    2.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0541    4.9438    0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1448    3.1335    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5713    3.1513   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0179    1.5244   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9404    2.4379    1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0632    2.0709    2.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7210    0.7836    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9221   -1.4088    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7582   -2.5101    0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5297   -0.9660    0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5707   -2.7794   -1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   -1.5058   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2699   -0.7211   -1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6452   -2.1502   -2.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5321   -4.5771   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8631   -4.4731   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9412   -3.8375   -0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4404   -2.9491    2.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091   -2.6009    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395   -1.8047    2.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611   -1.2305    3.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379   -1.9935    4.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861   -3.6129    4.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8075   -3.0059    4.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909   -5.0755    2.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077   -3.0856   -0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885   -5.3337   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -3.8610   -2.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623   -5.6031   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461   -5.6154   -4.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110   -6.9127   -2.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754   -6.5073   -3.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858   -3.4069   -3.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178   -3.2632   -2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   -4.3944   -3.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2715   -4.5623    0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -3.8076    1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478   -3.0301    0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664   -1.1932   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058   -0.3003   -3.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8383   -1.7573   -2.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343   -0.5682   -2.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723    0.3322   -3.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7169    1.1594   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488    2.1504   -2.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873    1.9649   -1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7317    2.6284   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362    1.5218    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173    3.2716    3.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238    4.5973    4.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9216    4.1605    3.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0018    1.4458    1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  2  0
 47 46  1  0
 30 28  1  0
 46 45  1  0
 28 23  1  0
 37 36  1  0
 23 24  1  0
 32 33  1  0
 23 21  1  0
 45 40  2  0
 21 22  2  0
 33 34  1  0
 21 20  1  0
 40 41  1  0
 20 17  1  0
 34 35  1  0
 17 18  1  0
 41 42  2  0
 17 15  1  0
 35 36  1  0
 15 16  2  0
 42 43  1  0
 15 14  1  0
 14  9  1  0
  9 10  1  0
  9  7  1  0
  6  7  1  0
 43 44  2  0
  7  8  2  0
 44 45  1  0
  5  3  1  0
 37 32  1  0
  3  2  1  0
 40 38  1  0
  2  1  1  0
  6  5  1  0
  3  4  1  0
 47 48  2  0
 24 25  1  0
 11 10  1  0
 25 26  1  0
 38 39  2  0
 25 27  1  0
 38 37  1  0
 28 29  1  0
  5 47  1  0
 18 19  1  0
 32 30  1  0
 11 12  1  0
 11 13  1  0
 11 63  1  6
 10 61  1  0
 10 62  1  0
  9 60  1  6
 32 91  1  6
 33 92  1  0
 33 93  1  0
 34 94  1  0
 34 95  1  0
 35 96  1  0
 35 97  1  0
 36 98  1  0
 36 99  1  0
  6 59  1  0
  5 58  1  1
 46104  1  0
 41100  1  0
 42101  1  0
 43102  1  0
 44103  1  0
 23 78  1  6
 24 79  1  0
 24 80  1  0
 20 77  1  0
 17 71  1  6
 18 72  1  0
 18 73  1  0
 14 70  1  0
  3 54  1  6
  2 52  1  0
  2 53  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 55  1  0
  4 56  1  0
  4 57  1  0
 25 81  1  1
 26 82  1  0
 26 83  1  0
 26 84  1  0
 27 85  1  0
 27 86  1  0
 27 87  1  0
 29 88  1  0
 29 89  1  0
 29 90  1  0
 19 74  1  0
 19 75  1  0
 19 76  1  0
 12 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  0
 13 68  1  0
 13 69  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₆N₆O₆

Average Mass

668.8800 Da

Monoisotopic Mass

668.42613 Da

IUPAC Name

(11R,14S,17R,20S,23S)-11-[(2S)-butan-2-yl]-17-ethyl-21-methyl-14,20-bis(2-methylpropyl)-1,9,12,15,18,21-hexaazatricyclo[21.4.0.0^{3,8}]heptacosa-3(8),4,6-triene-2,10,13,16,19,22-hexone

Traditional Name

(11R,14S,17R,20S,23S)-11-[(2S)-butan-2-yl]-17-ethyl-21-methyl-14,20-bis(2-methylpropyl)-1,9,12,15,18,21-hexaazatricyclo[21.4.0.0^{3,8}]heptacosa-3(8),4,6-triene-2,10,13,16,19,22-hexone

CAS Registry Number

Not Available

SMILES

[H]N1C2=C(C([H])=C([H])C([H])=C2[H])C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C1=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C36H56N6O6/c1-9-23(7)30-34(46)38-26-16-12-11-15-24(26)35(47)42-18-14-13-17-28(42)36(48)41(8)29(20-22(5)6)33(45)37-25(10-2)31(43)39-27(19-21(3)4)32(44)40-30/h11-12,15-16,21-23,25,27-30H,9-10,13-14,17-20H2,1-8H3,(H,37,45)(H,38,46)(H,39,43)(H,40,44)/t23-,25+,27-,28-,29-,30+/m0/s1

InChI Key

FOCKVLFURVJJQP-NQQCWNKVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
ascomycete OK-128	JEOL database	Kuo, Y.-H., et al, Tetrahedron Lett. 53, 429 (2012)

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	3.55	ALOGPS
logP	4.36	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	11.65	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	157.02 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	184.68 m³·mol⁻¹	ChemAxon
Polarizability	73.13 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Kuo, Y.-H., et al. (2012). Kuo, Y.-H., et al, Tetrahedron Lett. 53, 429 (2012). Tetrahedron Lett.

Showing NP-Card for PF 1171G (NP0041289)

MOL for NP0041289 (PF 1171G)

3D MOL for NP0041289 (PF 1171G)

3D SDF for NP0041289 (PF 1171G)

3D-SDF for NP0041289 (PF 1171G)

PDB for NP0041289 (PF 1171G)

3D PDB for NP0041289 (PF 1171G)

SMILES for NP0041289 (PF 1171G)

INCHI for NP0041289 (PF 1171G)

Structure for NP0041289 (PF 1171G)

3D Structure for NP0041289 (PF 1171G)