49
  -OEChem-10281500223D

 16 15  0     0  0  0  0  0  0999 V2000
   -0.0903    1.6083    0.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604    0.5470    0.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4176   -1.4371   -0.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285   -0.3575   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235    0.5553   -0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068   -1.0660    1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    0.4346    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513   -0.2846   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119   -1.1018   -1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2169   -0.0206   -1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810    1.0792   -1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6135    1.3155   -0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6093   -1.6537    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310   -0.3471    1.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9360   -1.7450    1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2367    0.1190    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
4
1
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.57
16 0.5
2 -0.65
3 -0.57
4 0.06
7 0.51
8 0.72

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 8 anion
3 4 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0000003100000002

> <PUBCHEM_MMFF94_ENERGY>
10.6491

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.442

> <PUBCHEM_SHAPE_FINGERPRINT>
15310529 11 17603588508466970693
16714656 1 18200605721394031149
18185500 45 18335134284904437634
21040471 1 18128818547245197385
23211744 25 17902522806440454388
23552333 60 18187365385440422816
23552423 10 18261112937403532886
24536 1 18129376012604470700
29004967 10 16805329881046546292

> <PUBCHEM_SHAPE_MULTIPOLES>
147.03
2.95
1.34
0.86
0.17
0.02
0.04
0.05
-0.24
-0.05
0.14
-0.3
0.1
-0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
278.475

> <PUBCHEM_SHAPE_VOLUME>
91.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
