Showing structure for #

439162
  -OEChem-02282313113D

19 18  0     1  0  0  0  0  0999 V2000
   -2.2333   -0.0311   -0.0588 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000   -0.4108   -0.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8606   -1.4308    0.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0690    0.1967   -0.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3559    1.5173   -0.5086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296    0.0500    1.5563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624   -0.9531   -0.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6931   -0.1116   -0.3125 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3323    0.4192    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8261    0.7543    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7485   -0.2045   -1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1936    1.4415   -0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588    0.4179    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8280    0.7905    1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618    1.7755   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090   -1.3774    1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1102   -0.7117    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2296    1.9598   -0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0803    0.1800    2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439162

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
11
7
20
14
21
19
5
10
2
15
18
6
8
4
17
9
16
3
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 1.51
10 0.28
16 0.4
17 0.4
18 0.5
19 0.5
2 -0.55
3 -0.68
4 -0.68
5 -0.77
6 -0.77
7 -0.7
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
4 1 5 6 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0006B37A00000001

> <PUBCHEM_MMFF94_ENERGY>
-18.3214

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.642

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17967532398169500292
11062470 55 13190332478870119158
12932764 1 18412832360623376588
14325111 11 18410571773528130430
14390081 3 18409444778178059788
15310529 11 18412255125782886727
15775835 57 18342460322390419379
190213 19 17489869341021560044
20201158 50 17822008722233364674
20645464 45 17022905635855275529
29004967 10 18040723562546111728
3248919 1 17240770570442941494

> <PUBCHEM_SHAPE_MULTIPOLES>
174.43
6.07
1.11
0.87
2.29
0.01
0.28
0.14
-0.33
-0.21
-0.1
-0.58
0.03
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
309.866

> <PUBCHEM_SHAPE_VOLUME>
113.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Structure for #<Compound:0xa7fa4a90>