ContaminantDB: Showing structure for CHEM031885: 5,9:6,9-Diepoxy-4-megastigmene

73817713
  -OEChem-03242323183D

35 37  0     1  0  0  0  0  0999 V2000
   -0.7445    0.5515    0.8638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2134   -1.1851    0.1778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728    0.2777   -0.2244 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5966    0.8704    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5424    0.9309   -1.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0375    0.2395    0.3039 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1500   -1.2476   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237    0.9267   -1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500   -0.0528    1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2067   -1.8276   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4886   -1.4864    0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    0.9912   -1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5097    2.2732    0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000   -2.0246   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1265    0.7628    1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3478    0.4074   -2.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361    1.9721   -1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6385    0.4152   -1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3691    1.9648   -0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145   -0.0727    2.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496    0.3451    1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4578   -1.7088   -1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540   -2.8987   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8259   -2.1236    1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574   -1.5476   -0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416    1.7815   -1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    0.0621   -1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    1.2445   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744    2.9802    0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103    2.6853    0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967    2.2451    1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120   -3.1057   -0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0160    1.8370    1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0742    0.2643    2.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215    0.5672    0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  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>
73817713

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
10 0.42
11 0.14
14 -0.29
2 -0.56
3 0.42
32 0.15
6 0.56
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 4 12 13 hydrophobe
6 3 4 7 9 11 14 rings
8 1 2 3 5 6 7 8 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
04665E7100000001

> <PUBCHEM_MMFF94_ENERGY>
48.1625

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
12251169 10 18410577266759790171
12382932 28 18269259206263554922
12423570 1 18187076226614212604
12524768 44 18187362129744384055
12696612 119 18410292488868917018
13172582 1 18338793390797777474
13380535 21 18336842955928028798
14614273 12 18047170114972947989
14817 1 17697324275568885086
15219456 202 17967815994343317869
15775835 57 18336835289590727516
16945 1 18411695465584431989
17844478 74 17822582594409977833
20511035 2 18115570561654271732
21061003 4 18123466077402026370
21501502 16 18408604772938060919
2334 1 18265607865449500910
23419403 2 15156937384477241530
23557571 272 12829483804878896501
2748010 2 18335972155719659934
276578 36 18199209354733197209
369184 2 17703210876114010299
430814 3 18044961174917666220
5084963 1 18187918508360938650
5255222 1 18408884065976387916
63268167 104 18409724045689137018
7364860 26 18342737451139820818
74978 22 18273213122822442732
81228 2 17328306256306511442

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
3.9
2.11
1.25
0.9
0.35
-0.13
-0.37
0.91
-0.76
-0.01
0.14
-0.39
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
636.62

> <PUBCHEM_SHAPE_VOLUME>
165.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM031885: 5,9:6,9-Diepoxy-4-megastigmene

Structure for CHEM031885: 5,9:6,9-Diepoxy-4-megastigmene