ContaminantDB: Showing structure for CHEM031224: 5,9:6,9-Diepoxy-3-megastigmene

73817712
  -OEChem-03242321053D

35 37  0     1  0  0  0  0  0999 V2000
    0.6741    0.6302    0.9915 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -1.0946   -0.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288    0.4575   -0.2163 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2347   -1.0234   -0.5454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6250    0.7249    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6112    1.4368   -1.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    0.1993    0.4003 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0744    1.1897   -0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129   -0.2683    1.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403   -2.0092    0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1607   -1.4419   -2.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982    0.5659   -1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8528    2.1550    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5893   -1.6694    1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496    0.1473    1.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3703    2.4799   -0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165    1.2802   -2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542    0.7745   -1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5324    2.1300   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099   -0.3042    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195    0.0929    2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2246   -3.0494    0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399   -1.3394   -2.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4645   -2.4901   -2.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608   -0.8733   -2.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1121    1.1622   -2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251    0.9000   -0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5689   -0.4749   -1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609    2.9132   -0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083    2.3709    1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8904    2.2883    0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0830   -2.4393    1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9733   -0.1841    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8288   -0.5644    2.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2172    1.1224    1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73817712

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.56
10 -0.29
14 -0.29
2 -0.56
22 0.15
3 0.28
32 0.15
4 0.42
7 0.56
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 5 12 13 hydrophobe
6 3 4 5 9 10 14 rings
7 1 2 3 4 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
04665E7000000001

> <PUBCHEM_MMFF94_ENERGY>
58.6091

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.501

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17386559305626837573
11680611 10 17822019743156434658
12423570 1 18049473570416265746
12491281 212 17631727171237347280
13024252 1 12902370297571836226
13172582 1 18114462249601693120
13571099 52 18128808647340643353
13898156 1 16951998199573163319
144361 1 18270382932758735439
14817 1 17413889947546702943
15076042 46 18336549403577031048
15490181 8 18338806623613186909
15557651 10 17273163346959791785
15775835 57 17632290155677263273
15852999 172 18338504253789223779
15881359 60 18267572684280963327
16945 1 18410859875475880968
20511035 2 18270967834369166814
22112679 90 17336472303253866206
22344851 12 16685441044693970413
23402539 116 18262497248634317405
23419403 2 15820378294030070873
23559900 14 17978536147786116166
2748010 2 18191882127657273239
369184 2 17167855400274569184
5084963 1 18339349769509212749
528886 8 17757023045240880308
53812654 72 17386548280461762378
598444 67 17612301957955783842
68250623 7 17895203267466610792
81228 2 17199097069953943934

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
3.34
2.02
1.54
0.92
0.14
0.37
-0.77
-1.02
-0.72
0.07
0.07
0.25
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
642.008

> <PUBCHEM_SHAPE_VOLUME>
165.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM031224: 5,9:6,9-Diepoxy-3-megastigmene

Structure for CHEM031224: 5,9:6,9-Diepoxy-3-megastigmene