12178
 OpenBabel05082101303D

 21 20  0  0  1  0  0  0  0  0999 V2000
    1.6483    1.4144    0.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267    0.6517   -0.4263 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6092    0.5879    0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3431   -0.7304   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872   -0.1552   -0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5735   -1.5375    0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952   -0.2309    0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001    1.1676   -1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9507    1.6130    0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4783    0.1400    1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7351   -1.3099   -1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3200   -0.5876   -1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698   -1.1786   -0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8580    0.3511   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301   -1.8375    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224   -2.4545    0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1629   -0.9799    1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618   -0.7655    1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3779    0.7705    0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7519   -0.7614   -0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689    2.3020    0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  6  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12178

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
28
7
21
6
14
17
26
25
16
23
15
10
12
20
1
4
22
2
24
9
18
5
11
8
19
13
27

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
2 0.28
21 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 6 hydrophobe
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00002F9200000007

>  <PUBCHEM_MMFF94_ENERGY>
2.2965

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18120092779854334139
20653091 64 18411707551648880856
21040471 1 18050570939013707660
23552333 60 18201727253450976737
23552423 10 18334020492705490389
23552449 11 18411411787315950235
24536 1 17418095373538556565
29004967 10 18259706722166209889

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
3.42
1.37
0.82
2.67
0.03
-0.04
0.76
0.31
-0.96
0.23
-0.11
0.07
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
240.096

>  <PUBCHEM_SHAPE_VOLUME>
92.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
