ContaminantDB: Showing structure for CHEM026364: Gentianine

354616
  -OEChem-10012102573D

22 23  0     0  0  0  0  0  0999 V2000
   -2.5229   -1.1361   -0.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1162    1.0382    0.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677    2.2887   -0.1430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2220   -1.8468    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793   -0.4153    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5040   -2.0664   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118    0.5580   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5173   -0.0256    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437    0.1919    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224    1.8844   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8040    1.3231   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226   -0.9613    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8520   -0.8328   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280   -2.5474   -0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813   -2.0384    1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596   -1.9509   -1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8869   -3.0761   -0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449    2.6878   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187    1.7101    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417   -1.8383    0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6040   -1.5934   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1316   -0.0001   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
354616

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 0.16
11 0.16
12 -0.18
13 -0.3
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
3 -0.62
4 0.14
5 -0.14
6 0.28
7 0.09
8 0.03
9 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
6 1 4 5 6 7 9 rings
6 3 5 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0005693800000001

> <PUBCHEM_MMFF94_ENERGY>
41.31

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.399

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18269578116523227974
10967382 1 18266458711213257074
11132069 177 18340481188797105922
12032990 46 18409737252518653194
13380535 220 18336264642881747669
14128692 85 18411139173088821292
14911166 2 18337665326385543549
14993402 34 18410853222513543239
16945 1 18337380539783280034
17990270 104 18266174131212535826
193761 8 18122063366736710472
19973954 147 18193838369159269259
20588541 1 18270684147442100662
20645476 183 17677637326790321030
20871998 184 18272651216788888630
21501502 16 18267588090038263308
2334 1 18265612271917005080
23402539 116 18270387283750491054
23419403 2 16542346598181594113
23463225 33 18335983047941579050
23552423 10 18118964934395540422
23559900 14 18342174424483864062
241688 4 18409161134237486232
2748010 2 18337666533055056101
5084963 1 18272930548418494035
528886 8 18339073787779816995
63268167 104 18337673130241081801
7364860 26 18126847329319061768

> <PUBCHEM_SHAPE_MULTIPOLES>
250.81
4.48
2.3
0.64
1.81
0.28
-0.01
-1
-0.13
-0.35
-0.16
0.04
-0.07
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
541.442

> <PUBCHEM_SHAPE_VOLUME>
136.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM026364: Gentianine

Structure for CHEM026364: Gentianine