Showing structure for #

62341
  -OEChem-09042104473D

24 24  0     1  0  0  0  0  0999 V2000
    1.8683   -0.5094   -0.3217 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268    1.1503    1.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743   -1.2810    0.1875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4986   -0.5161    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417   -2.6247   -0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6636    0.3753   -1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5238   -0.6917    0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8538    1.0909   -1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140    0.0236    0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8792    0.9149   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765    0.6879    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2453    1.3801   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9813   -1.4830    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968   -2.4806   -1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622   -3.2670   -0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963   -3.1477   -0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1061    0.5159   -1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081   -1.3842    1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9847    1.7808   -1.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127   -0.1138    1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8065    1.4708   -0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380    1.5652   -1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1447    0.7702   -0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4096    2.3410    0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62341

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
9
3
8
10
11
5
1
7
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
11 0.66
12 0.06
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
3 0.42
4 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000F38500000002

> <PUBCHEM_MMFF94_ENERGY>
27.9632

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18412260606272186094
10857977 72 17458356229762870081
11031198 65 18343022168315842573
12326174 3 17916028962447309350
12423570 1 13994510532996756687
12524768 44 18115590327373316591
13839132 238 17895752881398995653
14648413 74 18047187458114205605
15219456 202 18261115123346441363
15775835 57 18201435899907255212
16945 1 18267023843073485263
18380122 1 18187659006695520115
19973954 147 18192711137944596125
20379382 53 18125740997066792355
20645464 45 18040714723556112073
20645477 56 18194124238610684564
20653085 51 16558194928761959848
20871998 184 18117289257432361283
21028194 46 18408038528707735400
21501502 16 18335976498037357427
21524375 3 18337949094980466930
21947302 44 18190167993298079529
23211744 41 18186518782904024811
23235685 24 18408318908378335596
25 1 18130797767160051560
2748010 2 18335143093861210942
369184 2 16009018497614828977
5084963 1 18057883734872922684
63268167 104 17918275337669657920
81228 2 17620181474813093922

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.27
1.91
1.1
0.47
1.15
-0.03
-2.26
-0.26
0.92
0.39
-0.3
-0.13
0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
482.7

> <PUBCHEM_SHAPE_VOLUME>
135.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Structure for #<Compound:0xace0732c>