7943
  -OEChem-05072405523D

 17 16  0     0  0  0  0  0  0999 V2000
    2.3374   -0.7999    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373   -0.7998    0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    1.2895   -0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3629    1.2893    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7277   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2817    0.0693   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818    0.0693   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346   -0.1949    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6346   -0.1950    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008   -1.3453   -0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -1.3620    0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    0.4110    0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749    0.4136   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819   -0.9929    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7729    0.4133   -0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7656    0.4111    0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3817   -0.9930    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7943

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
2 -0.43
3 -0.57
4 -0.57
5 0.12
6 0.66
7 0.66
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 acceptor
1 5 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00001F0700000001

> <PUBCHEM_MMFF94_ENERGY>
10.1243

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.229

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410573989467640867
14325111 11 18410855451548783206
20201158 50 18410857654978146163
23552423 10 18188490293046302519
29004967 10 17632579323130168562
5084963 1 18411981364330095296
5460574 1 9223229650347035078

> <PUBCHEM_SHAPE_MULTIPOLES>
161.74
5.68
1.07
0.57
0
0.26
0
-0.82
0.03
0
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
303.285

> <PUBCHEM_SHAPE_VOLUME>
101.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$