ContaminantDB: Showing structure for CHEM030211: Verimol J

10655013
  -OEChem-09042107413D

27 27  0     1  0  0  0  0  0999 V2000
    2.8057   -1.7432   -0.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710    2.3941   -0.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5150    0.1352   -0.3819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020    0.0285    0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667   -0.3366   -0.4177 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5434    0.0705    0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0586    1.2523    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183   -1.0897    0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3255    0.0548   -0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4224    1.2741   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821   -1.0678    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842    0.1141   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2337   -1.0864   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3227    0.9821    1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677   -0.7082    1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931    0.1581   -1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2380   -2.0177    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7502   -0.4479    0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9257   -0.2538   -1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4316    1.1359   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922    2.1948   -0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1140   -2.0041    0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595   -2.1910    0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134    2.1872   -0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2759   -0.8871   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2317   -1.4165    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8697   -1.8626   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 23  1  0  0  0  0
  2  7  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  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  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10655013

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
16
5
18
15
3
19
11
17
12
7
1
20
2
8
9
6
10
14
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
10 -0.15
11 -0.15
12 0.08
13 0.28
17 0.15
2 -0.53
21 0.15
22 0.15
23 0.4
24 0.45
3 -0.36
4 0.14
5 0.28
6 -0.14
7 0.08
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 donor
1 3 acceptor
6 6 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00A2952500000004

> <PUBCHEM_MMFF94_ENERGY>
39.6287

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18337122219165231548
11206711 2 18114731651826196677
11543360 7 15213304161871398611
11769659 78 17561072623088475007
12032990 46 18410013251828662955
12251169 10 10159695781346002974
14911166 2 18261105296867463079
14993402 34 18408037424996020863
15477762 27 18342455984378719383
15536298 74 18269271433771962105
16945 1 18261100881588237993
200 152 17846780689664665154
20201158 50 18411703188315607182
20645476 183 17022904570498164771
20645477 70 18265602372845972407
20871999 31 18334856086977296117
21293036 1 18187082862243726339
21501502 16 18126010360499466002
22213442 358 18339644541725744758
23402539 116 18335693915248903510
23557571 272 18271251530239569548
23559900 14 18409164390724685458
265663 24 12757150203252195721
2748010 2 17972314294302616603
7364860 26 18197496448592868376
81228 2 18263935345261053736
83771 10 18202282502390859967

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
6.63
1.67
0.77
0.22
0.56
0.05
-2.22
-1.44
0.05
-0.12
0.18
-0.1
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
509.958

> <PUBCHEM_SHAPE_VOLUME>
146.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM030211: Verimol J

Structure for CHEM030211: Verimol J