7757
 OpenBabel05082101303D

 16 15  0  0  0  0  0  0  0  0999 V2000
   -0.9919   -0.8107   -0.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824    0.3427   -1.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092    1.3018    0.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492    0.9378    0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5711    0.1066   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9563    0.5418    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0254   -1.0703    0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2707   -1.3497   -0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304    0.9341    1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6100    1.9694    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494   -1.5779    0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086   -1.7814    0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832   -0.7191    1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1606   -2.4299   -0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6171   -0.9182   -1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9931   -1.1621    0.4223 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  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7757

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
8
6
7
12
2
9
4
5
11
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
2 -0.57
3 -0.57
4 0.12
5 0.45
6 0.66
7 0.06
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
1 4 anion

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
00001E4D00000008

>  <PUBCHEM_MMFF94_ENERGY>
10.9806

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18043253637480325230
15310529 11 17749686098653926545
18185500 45 18262233322587971010
21040471 1 18126849287502284945
23211744 25 18120673571450056092
23552423 10 18259702272411461674
23552449 11 17700963594727324331
24536 1 17167865283131486880
29004967 10 18050280668023024763

>  <PUBCHEM_SHAPE_MULTIPOLES>
147.03
3.28
1.41
0.86
0.26
0.11
-0.1
0.9
-0.33
0.59
0.13
-0.45
0.01
-0.42

>  <PUBCHEM_SHAPE_SELFOVERLAP>
272.678

>  <PUBCHEM_SHAPE_VOLUME>
92.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
