NP-MRD: Showing NP-Card for Geleganimine A (NP0043883)

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Record Information

Version

1.0

Created at

2021-06-22 17:27:24 UTC

Updated at

2021-06-22 17:27:24 UTC

NP-MRD ID

NP0043883

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Geleganimine A

Description

Geleganimine A is found in Gelsemium elegans. It was first documented in 2013 (PMID: 24256496).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652306222119272D          

 58 68  0  0  1  0            999 V2000
    8.0439    3.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2381    3.3628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9887    2.5764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2993    1.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6401    1.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1599    0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3388    0.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980    1.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2116    1.4910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3736    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6755    0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860   -0.6971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
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 14 15  1  0  0  0  0
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 19 20  1  6  0  0  0
 21 19  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 23  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 32  2  0  0  0  0
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 57 58  2  0  0  0  0
M  END

NP0043883
     RDKit          3D

 95105  0  0  0  0  0  0  0  0999 V2000
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   -6.1901   -1.9774    0.3962 N   0  0  0  0  0  0  0  0  0  0  0  0
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 51  3  1  0
 42  6  1  0
 51 46  1  0
 45  8  1  0
 19 17  1  0
 37 20  1  0
 45 40  1  0
 36 17  1  0
 33 22  1  0
 39 34  1  0
 33 28  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
 12 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  0
 14 62  1  0
 14 63  1  0
 15 64  1  1
 16 65  1  0
 16 66  1  0
 16 67  1  0
 20 68  1  6
 21 69  1  0
 21 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 32 77  1  0
 34 78  1  1
 35 79  1  0
 35 80  1  0
 36 81  1  1
 37 82  1  6
 38 83  1  0
 38 84  1  0
 40 85  1  1
 41 86  1  0
 41 87  1  0
 42 88  1  1
 44 89  1  0
 44 90  1  0
 45 91  1  6
 47 92  1  0
 48 93  1  0
 49 94  1  0
 50 95  1  0
M  END


  Mrv1652306222119272D          

 58 68  0  0  1  0            999 V2000
    8.0439    3.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2381    3.3628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9887    2.5764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2993    1.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6401    1.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1599    0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3388    0.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980    1.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2116    1.4910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3736    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6755    0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860   -0.6971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7853   -0.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0734   -0.8922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6565   -0.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4902   -1.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614   -1.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6444   -0.9010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6394   -0.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325   -1.3179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3613   -1.9132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625   -2.1102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8727   -1.2767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0036   -1.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2979   -0.3555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8467   -0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561   -1.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210   -2.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1764   -1.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2670   -1.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6022   -0.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5203    0.1810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363    0.7298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9691    1.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    0.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3827    1.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4631   -1.9929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169   -0.5762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5403   -0.5244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235   -0.5969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3986   -0.5809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825    0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    0.3789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5627   -0.3599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0814    0.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559    0.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5919    0.2725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8576   -0.1034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268    0.5066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7278    0.9415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9247    1.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4122    1.8705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4739    1.0478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4119    1.8202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0252    0.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2059    2.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5351    2.7963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  6  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 21 19  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 27 32  2  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
 33 36  1  0  0  0  0
 26 36  1  0  0  0  0
 36 37  2  0  0  0  0
 24 38  1  6  0  0  0
 24 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 21 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 26 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 39 47  1  0  0  0  0
 12 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 14 50  1  0  0  0  0
 50 51  1  6  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 10 53  1  0  0  0  0
 53 54  1  6  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 48 56  1  0  0  0  0
 10 57  1  0  0  0  0
  3 57  1  0  0  0  0
 57 58  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0043883

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CO[C@]3([H])C[C@@]1([H])C(=NC2C[C@@]31C(=O)N(OC)C2=CC=CC=C12)[C@@](C)(O)C[C@@H](C)[C@@]12ON1[C@@]1([H])C[C@@]3(C(=O)N(OC)C4=C3C=CC=C4)[C@@]3([H])C[C@]2([H])[C@]1([H])CO3

> <INCHI_IDENTIFIER>
InChI=1S/C39H44N4O8/c1-20(39-26-14-32-38(17-30(43(39)51-39)23(26)19-50-32)25-10-6-8-12-29(25)42(48-4)35(38)45)15-36(2,46)33-21-13-31-37(16-27(40-33)22(21)18-49-31)24-9-5-7-11-28(24)41(47-3)34(37)44/h5-12,20-23,26-27,30-32,46H,13-19H2,1-4H3/t20-,21-,22+,23+,26-,27?,30+,31-,32-,36+,37+,38+,39+,43?/m1/s1

> <INCHI_KEY>
QNSZKXIWPRPXNZ-VPILIZHNSA-N

> <FORMULA>
C39H44N4O8

> <MOLECULAR_WEIGHT>
696.801

> <EXACT_MASS>
696.315914393

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
73.61473739231164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2'S,3S,5'S,8'R,11'S)-2'-[(2R,4S)-4-hydroxy-4-[(1'R,3S,7'R,8'S)-1-methoxy-2-oxo-1,2-dihydro-10'-oxa-5'-azaspiro[indole-3,2'-tricyclo[5.3.1.0^{4,8}]undecan]-5'-en-6'-yl]pentan-2-yl]-1-methoxy-1,2-dihydro-3',9'-dioxa-4'-azaspiro[indole-3,7'-tetracyclo[6.3.1.0^{2,4}.0^{5,11}]dodecane]-2-one

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
2.8637574513333304

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.893223582836512

> <JCHEM_PKA_STRONGEST_BASIC>
4.95549643946081

> <JCHEM_POLAR_SURFACE_AREA>
125.67000000000002

> <JCHEM_REFRACTIVITY>
181.8709

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2'S,3S,5'S,8'R,11'S)-2'-[(2R,4S)-4-hydroxy-4-[(1'R,3S,7'R,8'S)-1-methoxy-2-oxo-10'-oxa-5'-azaspiro[indole-3,2'-tricyclo[5.3.1.0^{4,8}]undecan]-5'-en-6'-yl]pentan-2-yl]-1-methoxy-3',9'-dioxa-4'-azaspiro[indole-3,7'-tetracyclo[6.3.1.0^{2,4}.0^{5,11}]dodecane]-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043883
     RDKit          3D

 95105  0  0  0  0  0  0  0  0999 V2000
   -7.1937   -3.9238   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1972   -3.3432    0.5463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1901   -1.9774    0.3962 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0855   -1.1833    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9430   -1.6843   -0.2514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5157    0.2150   -0.0241 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3583    0.6978   -1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0965    1.4117   -1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8897    0.6057   -1.5443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9298    1.3624   -1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339    1.4486   -1.5214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3290    0.4214   -2.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548    2.6839   -2.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141    1.5764   -0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9023    0.6717    0.5171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0526    0.2727    1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7709   -0.5055    0.1658 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1545   -1.3772   -0.7837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966   -0.7369   -0.9892 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866   -1.6780   -0.7644 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7475   -0.9493   -0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830   -0.5094    0.3287 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5823    0.9441    0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6005    1.7577    0.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9249    1.3401    0.3876 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4404    2.6118    0.4693 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0235    2.8877   -0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7109    0.1486    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1117    0.0047    0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6704   -1.2502    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8485   -2.3546    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4897   -2.2065    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9371   -0.9508    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229   -0.9552    1.6545 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5569   -0.5102    1.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436   -1.2814    1.2753 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1152   -2.3605    0.4710 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1844   -3.0938    1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1529   -2.3193    1.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6929    2.1066   -0.0074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3078    1.0809    0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7926    1.0765    0.9652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2606    2.3588    1.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9764    3.1212   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8324    2.6364   -0.8972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9362    0.1837    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9191    1.1558    0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1865    0.8426    0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5726   -0.4520    1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6147   -1.4289    0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2994   -1.1101    0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7798   -4.6544   -0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8685   -4.5095    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7554   -3.1796   -0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4500   -0.1371   -2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1916    1.3946   -1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800    1.7139   -2.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236    0.3207   -2.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8432   -0.5371   -2.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661    0.8163   -3.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9211    3.3680   -1.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3861    2.6378   -0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4945    1.7662   -1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6762    1.3044    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455   -0.0775    2.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7526   -0.5167    1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6196    1.1304    2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3695   -2.4306   -1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4549   -1.6010   -1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375   -0.0518   -1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0765    3.1681   -0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4920    3.7399   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9352    2.0204   -1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7232    0.9072    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7442   -1.3232    0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3354   -3.3378    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8698   -3.0870    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5896   -0.5002    2.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946   -0.5615    3.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4336    0.5621    1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213   -1.6871    2.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109   -3.1168    0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010   -3.6647    2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5893   -3.8639    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247    2.8842    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9397    1.3496    1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9397    0.0690    0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0560    0.6243    1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7044    4.1514    0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8506    3.2917   -0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3934    3.4473   -1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6439    2.1674    0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9375    1.6286    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5976   -0.6536    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8996   -2.4552    1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  6  4  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  6
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  6
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 22 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 10 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  6 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51  3  1  0
 42  6  1  0
 51 46  1  0
 45  8  1  0
 19 17  1  0
 37 20  1  0
 45 40  1  0
 36 17  1  0
 33 22  1  0
 39 34  1  0
 33 28  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
 12 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  0
 14 62  1  0
 14 63  1  0
 15 64  1  1
 16 65  1  0
 16 66  1  0
 16 67  1  0
 20 68  1  6
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 21 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 32 77  1  0
 34 78  1  1
 35 79  1  0
 35 80  1  0
 36 81  1  1
 37 82  1  6
 38 83  1  0
 38 84  1  0
 40 85  1  1
 41 86  1  0
 41 87  1  0
 42 88  1  1
 44 89  1  0
 44 90  1  0
 45 91  1  6
 47 92  1  0
 48 93  1  0
 49 94  1  0
 50 95  1  0
M  END

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         0                                  
HETATM    1  C   UNK     0      15.015   6.608   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.511   6.277   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0      13.046   4.809   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      13.959   3.570   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.492   3.420   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.128   2.017   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.232   0.765   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.699   0.915   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.063   2.318   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.595   2.783   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.897   1.198   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.594   0.189   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      10.427  -1.301   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       8.933  -0.887   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.604  -1.666   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.825  -0.337   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.382  -2.994   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.275  -2.444   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.936  -1.682   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.927  -0.142   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.607  -2.460   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       2.541  -3.571   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0       4.037  -3.939   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.629  -2.383   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.007  -2.181   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.556  -0.664   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.581  -1.813   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.411  -3.344   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.652  -4.256   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.063  -3.637   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.232  -2.106   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.991  -1.195   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      -2.838   0.338   0.000  0.00  0.00           N+0
HETATM   34  O   UNK     0      -3.988   1.362   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.676   2.870   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.333   0.666   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.714   2.076   0.000  0.00  0.00           O+0
HETATM   38  H   UNK     0       0.864  -3.720   0.000  0.00  0.00           H+0
HETATM   39  C   UNK     0       3.205  -1.075   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0       4.742  -0.979   0.000  0.00  0.00           H+0
HETATM   41  C   UNK     0       2.284  -1.114   0.000  0.00  0.00           C+0
HETATM   42  H   UNK     0       0.744  -1.084   0.000  0.00  0.00           H+0
HETATM   43  C   UNK     0       1.461   0.645   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.365   0.707   0.000  0.00  0.00           C+0
HETATM   45  H   UNK     0       1.050  -0.672   0.000  0.00  0.00           H+0
HETATM   46  O   UNK     0       2.019   1.580   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.464   0.560   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.572   0.509   0.000  0.00  0.00           C+0
HETATM   49  H   UNK     0       7.201  -0.193   0.000  0.00  0.00           H+0
HETATM   50  C   UNK     0       9.383   0.946   0.000  0.00  0.00           C+0
HETATM   51  H   UNK     0      10.692   1.758   0.000  0.00  0.00           H+0
HETATM   52  C   UNK     0       9.193   2.878   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.103   3.492   0.000  0.00  0.00           C+0
HETATM   54  H   UNK     0      10.218   1.956   0.000  0.00  0.00           H+0
HETATM   55  O   UNK     0       8.236   3.398   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       7.514   1.782   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      11.584   4.323   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      10.332   5.220   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   57                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11   53   57                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   48                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   50                                                  
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23   41                                             
CONECT   22   21   23   24                                                  
CONECT   23   22   21                                                       
CONECT   24   22   25   38   39                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   36   44                                             
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   27   31   33                                                  
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   26   37                                                  
CONECT   37   36                                                            
CONECT   38   24                                                            
CONECT   39   24   40   41   47                                             
CONECT   40   39                                                            
CONECT   41   39   21   42   43                                             
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   26   45   46                                             
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   39                                                       
CONECT   48   12   49   50   56                                             
CONECT   49   48                                                            
CONECT   50   48   14   51   52                                             
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   10   54   55                                             
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   48                                                       
CONECT   57   10    3   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  136    0
END

COMPND    NP0043883
HETATM    1  C1  UNL     1      -7.194  -3.924  -0.239  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.197  -3.343   0.546  1.00  0.00           O  
HETATM    3  N1  UNL     1      -6.190  -1.977   0.396  1.00  0.00           N  
HETATM    4  C2  UNL     1      -5.085  -1.183   0.009  1.00  0.00           C  
HETATM    5  O2  UNL     1      -3.943  -1.684  -0.251  1.00  0.00           O  
HETATM    6  C3  UNL     1      -5.516   0.215  -0.024  1.00  0.00           C  
HETATM    7  C4  UNL     1      -5.358   0.698  -1.442  1.00  0.00           C  
HETATM    8  C5  UNL     1      -4.097   1.412  -1.701  1.00  0.00           C  
HETATM    9  N2  UNL     1      -2.890   0.606  -1.544  1.00  0.00           N  
HETATM   10  C6  UNL     1      -1.930   1.362  -1.078  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.534   1.449  -1.521  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.329   0.421  -2.617  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.455   2.684  -2.275  1.00  0.00           O  
HETATM   14  C9  UNL     1       0.514   1.576  -0.543  1.00  0.00           C  
HETATM   15  C10 UNL     1       0.902   0.672   0.517  1.00  0.00           C  
HETATM   16  C11 UNL     1      -0.053   0.273   1.587  1.00  0.00           C  
HETATM   17  C12 UNL     1       1.771  -0.505   0.166  1.00  0.00           C  
HETATM   18  O4  UNL     1       1.154  -1.377  -0.784  1.00  0.00           O  
HETATM   19  N3  UNL     1       2.397  -0.737  -0.989  1.00  0.00           N  
HETATM   20  C13 UNL     1       3.487  -1.678  -0.764  1.00  0.00           C  
HETATM   21  C14 UNL     1       4.748  -0.949  -0.877  1.00  0.00           C  
HETATM   22  C15 UNL     1       5.483  -0.509   0.329  1.00  0.00           C  
HETATM   23  C16 UNL     1       5.582   0.944   0.325  1.00  0.00           C  
HETATM   24  O5  UNL     1       4.601   1.758   0.272  1.00  0.00           O  
HETATM   25  N4  UNL     1       6.925   1.340   0.388  1.00  0.00           N  
HETATM   26  O6  UNL     1       7.440   2.612   0.469  1.00  0.00           O  
HETATM   27  C17 UNL     1       8.024   2.888  -0.774  1.00  0.00           C  
HETATM   28  C18 UNL     1       7.711   0.149   0.342  1.00  0.00           C  
HETATM   29  C19 UNL     1       9.112   0.005   0.338  1.00  0.00           C  
HETATM   30  C20 UNL     1       9.670  -1.250   0.248  1.00  0.00           C  
HETATM   31  C21 UNL     1       8.849  -2.355   0.163  1.00  0.00           C  
HETATM   32  C22 UNL     1       7.490  -2.206   0.168  1.00  0.00           C  
HETATM   33  C23 UNL     1       6.937  -0.951   0.259  1.00  0.00           C  
HETATM   34  C24 UNL     1       4.923  -0.955   1.654  1.00  0.00           C  
HETATM   35  C25 UNL     1       3.557  -0.510   1.951  1.00  0.00           C  
HETATM   36  C26 UNL     1       2.444  -1.281   1.275  1.00  0.00           C  
HETATM   37  C27 UNL     1       3.115  -2.360   0.471  1.00  0.00           C  
HETATM   38  C28 UNL     1       4.184  -3.094   1.200  1.00  0.00           C  
HETATM   39  O7  UNL     1       5.153  -2.319   1.781  1.00  0.00           O  
HETATM   40  C29 UNL     1      -2.693   2.107  -0.007  1.00  0.00           C  
HETATM   41  C30 UNL     1      -3.308   1.081   0.891  1.00  0.00           C  
HETATM   42  C31 UNL     1      -4.793   1.076   0.965  1.00  0.00           C  
HETATM   43  O8  UNL     1      -5.261   2.359   1.018  1.00  0.00           O  
HETATM   44  C32 UNL     1      -4.976   3.121  -0.072  1.00  0.00           C  
HETATM   45  C33 UNL     1      -3.832   2.636  -0.897  1.00  0.00           C  
HETATM   46  C34 UNL     1      -6.936   0.184   0.354  1.00  0.00           C  
HETATM   47  C35 UNL     1      -7.919   1.156   0.507  1.00  0.00           C  
HETATM   48  C36 UNL     1      -9.187   0.843   0.881  1.00  0.00           C  
HETATM   49  C37 UNL     1      -9.573  -0.452   1.131  1.00  0.00           C  
HETATM   50  C38 UNL     1      -8.615  -1.429   0.985  1.00  0.00           C  
HETATM   51  C39 UNL     1      -7.299  -1.110   0.597  1.00  0.00           C  
HETATM   52  H1  UNL     1      -6.780  -4.654  -0.976  1.00  0.00           H  
HETATM   53  H2  UNL     1      -7.869  -4.509   0.418  1.00  0.00           H  
HETATM   54  H3  UNL     1      -7.755  -3.180  -0.836  1.00  0.00           H  
HETATM   55  H4  UNL     1      -5.450  -0.137  -2.164  1.00  0.00           H  
HETATM   56  H5  UNL     1      -6.192   1.395  -1.660  1.00  0.00           H  
HETATM   57  H6  UNL     1      -4.080   1.714  -2.782  1.00  0.00           H  
HETATM   58  H7  UNL     1       0.724   0.321  -2.940  1.00  0.00           H  
HETATM   59  H8  UNL     1      -0.843  -0.537  -2.414  1.00  0.00           H  
HETATM   60  H9  UNL     1      -0.866   0.816  -3.509  1.00  0.00           H  
HETATM   61  H10 UNL     1      -0.921   3.368  -1.712  1.00  0.00           H  
HETATM   62  H11 UNL     1       0.386   2.638  -0.101  1.00  0.00           H  
HETATM   63  H12 UNL     1       1.495   1.766  -1.117  1.00  0.00           H  
HETATM   64  H13 UNL     1       1.676   1.304   1.132  1.00  0.00           H  
HETATM   65  H14 UNL     1       0.546  -0.078   2.490  1.00  0.00           H  
HETATM   66  H15 UNL     1      -0.753  -0.517   1.360  1.00  0.00           H  
HETATM   67  H16 UNL     1      -0.620   1.130   2.004  1.00  0.00           H  
HETATM   68  H17 UNL     1       3.369  -2.431  -1.614  1.00  0.00           H  
HETATM   69  H18 UNL     1       5.455  -1.601  -1.483  1.00  0.00           H  
HETATM   70  H19 UNL     1       4.637  -0.052  -1.565  1.00  0.00           H  
HETATM   71  H20 UNL     1       9.076   3.168  -0.598  1.00  0.00           H  
HETATM   72  H21 UNL     1       7.492   3.740  -1.198  1.00  0.00           H  
HETATM   73  H22 UNL     1       7.935   2.020  -1.455  1.00  0.00           H  
HETATM   74  H23 UNL     1       9.723   0.907   0.408  1.00  0.00           H  
HETATM   75  H24 UNL     1      10.744  -1.323   0.248  1.00  0.00           H  
HETATM   76  H25 UNL     1       9.335  -3.338   0.093  1.00  0.00           H  
HETATM   77  H26 UNL     1       6.870  -3.087   0.101  1.00  0.00           H  
HETATM   78  H27 UNL     1       5.590  -0.500   2.461  1.00  0.00           H  
HETATM   79  H28 UNL     1       3.395  -0.562   3.085  1.00  0.00           H  
HETATM   80  H29 UNL     1       3.434   0.562   1.731  1.00  0.00           H  
HETATM   81  H30 UNL     1       1.721  -1.687   2.014  1.00  0.00           H  
HETATM   82  H31 UNL     1       2.311  -3.117   0.241  1.00  0.00           H  
HETATM   83  H32 UNL     1       3.701  -3.665   2.028  1.00  0.00           H  
HETATM   84  H33 UNL     1       4.589  -3.864   0.508  1.00  0.00           H  
HETATM   85  H34 UNL     1      -2.125   2.884   0.469  1.00  0.00           H  
HETATM   86  H35 UNL     1      -2.940   1.350   1.941  1.00  0.00           H  
HETATM   87  H36 UNL     1      -2.940   0.069   0.738  1.00  0.00           H  
HETATM   88  H37 UNL     1      -5.056   0.624   1.974  1.00  0.00           H  
HETATM   89  H38 UNL     1      -4.704   4.151   0.287  1.00  0.00           H  
HETATM   90  H39 UNL     1      -5.851   3.292  -0.742  1.00  0.00           H  
HETATM   91  H40 UNL     1      -3.393   3.447  -1.502  1.00  0.00           H  
HETATM   92  H41 UNL     1      -7.644   2.167   0.318  1.00  0.00           H  
HETATM   93  H42 UNL     1      -9.938   1.629   0.993  1.00  0.00           H  
HETATM   94  H43 UNL     1     -10.598  -0.654   1.428  1.00  0.00           H  
HETATM   95  H44 UNL     1      -8.900  -2.455   1.177  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3
CONECT    3    4   51
CONECT    4    5    5    6
CONECT    6    7   42   46
CONECT    7    8   55   56
CONECT    8    9   45   57
CONECT    9   10   10
CONECT   10   11   40
CONECT   11   12   13   14
CONECT   12   58   59   60
CONECT   13   61
CONECT   14   15   62   63
CONECT   15   16   17   64
CONECT   16   65   66   67
CONECT   17   18   19   36
CONECT   18   19
CONECT   19   20
CONECT   20   21   37   68
CONECT   21   22   69   70
CONECT   22   23   33   34
CONECT   23   24   24   25
CONECT   25   26   28
CONECT   26   27
CONECT   27   71   72   73
CONECT   28   29   29   33
CONECT   29   30   74
CONECT   30   31   31   75
CONECT   31   32   76
CONECT   32   33   33   77
CONECT   34   35   39   78
CONECT   35   36   79   80
CONECT   36   37   81
CONECT   37   38   82
CONECT   38   39   83   84
CONECT   40   41   45   85
CONECT   41   42   86   87
CONECT   42   43   88
CONECT   43   44
CONECT   44   45   89   90
CONECT   45   91
CONECT   46   47   47   51
CONECT   47   48   92
CONECT   48   49   49   93
CONECT   49   50   94
CONECT   50   51   51   95
END

NP0043883
     RDKit          3D

95105  0  0  0  0  0  0  0  0999 V2000
   -7.1937   -3.9238   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1972   -3.3432    0.5463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1901   -1.9774    0.3962 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0855   -1.1833    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9430   -1.6843   -0.2514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5157    0.2150   -0.0241 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3583    0.6978   -1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0965    1.4117   -1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8897    0.6057   -1.5443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9298    1.3624   -1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339    1.4486   -1.5214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3290    0.4214   -2.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548    2.6839   -2.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141    1.5764   -0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9023    0.6717    0.5171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0526    0.2727    1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7709   -0.5055    0.1658 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1545   -1.3772   -0.7837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966   -0.7369   -0.9892 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866   -1.6780   -0.7644 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7475   -0.9493   -0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830   -0.5094    0.3287 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5823    0.9441    0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6005    1.7577    0.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9249    1.3401    0.3876 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4404    2.6118    0.4693 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0235    2.8877   -0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7109    0.1486    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1117    0.0047    0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6704   -1.2502    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8485   -2.3546    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4897   -2.2065    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9371   -0.9508    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229   -0.9552    1.6545 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5569   -0.5102    1.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436   -1.2814    1.2753 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1152   -2.3605    0.4710 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1844   -3.0938    1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1529   -2.3193    1.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6929    2.1066   -0.0074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3078    1.0809    0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7926    1.0765    0.9652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2606    2.3588    1.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9764    3.1212   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8324    2.6364   -0.8972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9362    0.1837    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9191    1.1558    0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1865    0.8426    0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5726   -0.4520    1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6147   -1.4289    0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2994   -1.1101    0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7798   -4.6544   -0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8685   -4.5095    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7554   -3.1796   -0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4500   -0.1371   -2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1916    1.3946   -1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800    1.7139   -2.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236    0.3207   -2.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8432   -0.5371   -2.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661    0.8163   -3.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9211    3.3680   -1.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3861    2.6378   -0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4945    1.7662   -1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6762    1.3044    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455   -0.0775    2.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7526   -0.5167    1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6196    1.1304    2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3695   -2.4306   -1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4549   -1.6010   -1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375   -0.0518   -1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0765    3.1681   -0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4920    3.7399   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9352    2.0204   -1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7232    0.9072    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7442   -1.3232    0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3354   -3.3378    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8698   -3.0870    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5896   -0.5002    2.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946   -0.5615    3.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4336    0.5621    1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213   -1.6871    2.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109   -3.1168    0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010   -3.6647    2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5893   -3.8639    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247    2.8842    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9397    1.3496    1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9397    0.0690    0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0560    0.6243    1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7044    4.1514    0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8506    3.2917   -0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3934    3.4473   -1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6439    2.1674    0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9375    1.6286    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5976   -0.6536    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8996   -2.4552    1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  6  4  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  6
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  6
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 22 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 10 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  6 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51  3  1  0
 42  6  1  0
 51 46  1  0
 45  8  1  0
 19 17  1  0
 37 20  1  0
 45 40  1  0
 36 17  1  0
 33 22  1  0
 39 34  1  0
 33 28  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
 12 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  0
 14 62  1  0
 14 63  1  0
 15 64  1  1
 16 65  1  0
 16 66  1  0
 16 67  1  0
 20 68  1  6
 21 69  1  0
 21 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 32 77  1  0
 34 78  1  1
 35 79  1  0
 35 80  1  0
 36 81  1  1
 37 82  1  6
 38 83  1  0
 38 84  1  0
 40 85  1  1
 41 86  1  0
 41 87  1  0
 42 88  1  1
 44 89  1  0
 44 90  1  0
 45 91  1  6
 47 92  1  0
 48 93  1  0
 49 94  1  0
 50 95  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₄₄N₄O₈

Average Mass

696.8010 Da

Monoisotopic Mass

696.31591 Da

IUPAC Name

(1'R,2'S,3S,5'S,8'R,11'S)-2'-[(2R,4S)-4-hydroxy-4-[(1'R,3S,7'R,8'S)-1-methoxy-2-oxo-1,2-dihydro-10'-oxa-5'-azaspiro[indole-3,2'-tricyclo[5.3.1.0^{4,8}]undecan]-5'-en-6'-yl]pentan-2-yl]-1-methoxy-1,2-dihydro-3',9'-dioxa-4'-azaspiro[indole-3,7'-tetracyclo[6.3.1.0^{2,4}.0^{5,11}]dodecane]-2-one

Traditional Name

(1'R,2'S,3S,5'S,8'R,11'S)-2'-[(2R,4S)-4-hydroxy-4-[(1'R,3S,7'R,8'S)-1-methoxy-2-oxo-10'-oxa-5'-azaspiro[indole-3,2'-tricyclo[5.3.1.0^{4,8}]undecan]-5'-en-6'-yl]pentan-2-yl]-1-methoxy-3',9'-dioxa-4'-azaspiro[indole-3,7'-tetracyclo[6.3.1.0^{2,4}.0^{5,11}]dodecane]-2-one

CAS Registry Number

Not Available

SMILES

[H][C@]12CO[C@]3([H])C[C@@]1([H])C(=NC2C[C@@]31C(=O)N(OC)C2=CC=CC=C12)[C@@](C)(O)C[C@@H](C)[C@@]12ON1[C@@]1([H])C[C@@]3(C(=O)N(OC)C4=C3C=CC=C4)[C@@]3([H])C[C@]2([H])[C@]1([H])CO3

InChI Identifier

InChI=1S/C39H44N4O8/c1-20(39-26-14-32-38(17-30(43(39)51-39)23(26)19-50-32)25-10-6-8-12-29(25)42(48-4)35(38)45)15-36(2,46)33-21-13-31-37(16-27(40-33)22(21)18-49-31)24-9-5-7-11-28(24)41(47-3)34(37)44/h5-12,20-23,26-27,30-32,46H,13-19H2,1-4H3/t20-,21-,22+,23+,26-,27?,30+,31-,32-,36+,37+,38+,39+,43?/m1/s1

InChI Key

QNSZKXIWPRPXNZ-VPILIZHNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Pydridine-d5, 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
Gelsemium elegans	Linigton's dataset	24256496

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	3.04	ALOGPS
logP	2.86	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	13.89	ChemAxon
pKa (Strongest Basic)	4.96	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	125.67 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	181.87 m³·mol⁻¹	ChemAxon
Polarizability	73.61 Å³	ChemAxon
Number of Rings	11	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

Qu J, Fang L, Ren XD, Liu Y, Yu SS, Li L, Bao XQ, Zhang D, Li Y, Ma SG: Bisindole alkaloids with neural anti-inflammatory activity from Gelsemium elegans. J Nat Prod. 2013 Dec 27;76(12):2203-9. doi: 10.1021/np4005536. Epub 2013 Nov 20. [PubMed:24256496 ]

Showing NP-Card for Geleganimine A (NP0043883)

MOL for NP0043883 (Geleganimine A)

3D MOL for NP0043883 (Geleganimine A)

3D SDF for NP0043883 (Geleganimine A)

3D-SDF for NP0043883 (Geleganimine A)

PDB for NP0043883 (Geleganimine A)

3D PDB for NP0043883 (Geleganimine A)

SMILES for NP0043883 (Geleganimine A)

INCHI for NP0043883 (Geleganimine A)

Structure for NP0043883 (Geleganimine A)

3D Structure for NP0043883 (Geleganimine A)