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440853
  -OEChem-10191916503D

17 16  0     1  0  0  0  0  0999 V2000
   -1.2486   -1.6288    0.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7196    1.3955   -0.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205   -1.4439   -0.5849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4424   -0.0760    0.7525 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026   -0.2974   -0.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894    1.6209    0.5328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2721   -0.4312   -0.2835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0403    0.4148    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773   -0.3009   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903    0.2827   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    0.4645    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2523   -0.7395   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0402    1.3228   -0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0758    0.7136    1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -1.3824    1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5686    1.8579   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4390    0.1785    0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440853

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
20
18
19
1
16
9
4
13
3
12
21
5
17
22
6
8
11
14
15
10
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.66
11 0.72
15 0.4
16 0.5
17 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.65
6 -0.57
7 0.34
8 0.06
9 0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 2 4 10 anion
3 5 6 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0006BA1500000002

> <PUBCHEM_MMFF94_ENERGY>
10.8163

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.812

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410570695217467684
10857977 72 17676212381348118069
11062470 55 14620794890224222323
124424 183 18188480290294200040
12932764 1 18334572451594969002
14325111 11 18341891947930265444
14390081 3 18412822495162787877
20201158 50 18343019965081976694
20645464 45 18410014325417434623
20871998 184 18267875071569833527
21028194 46 18410576197064896341
23235685 24 18413385440705015456
3248919 1 16845296050753220294

> <PUBCHEM_SHAPE_MULTIPOLES>
191.16
5.55
1.36
0.74
0.09
0.04
0.01
-1.13
-0.42
0.12
0.01
-0.24
-0.03
0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
375.158

> <PUBCHEM_SHAPE_VOLUME>
112.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Showing structure for #

Structure for #<Compound:0xa8a3b5f8>