61184
 OpenBabel05082101303D

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.1082    0.5045    0.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189   -1.7442    0.2906 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710    0.8849    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863   -0.9885   -0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950    0.3555   -0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609   -0.8270    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3552    0.1779    1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8654    0.5443   -1.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3765    1.0925    0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224    1.9678    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610   -1.4935   -1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1182   -1.6211    0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8172    0.9865   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3135    0.1583   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2836    0.7464    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694    0.1026    1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697   -0.8227    0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652    0.9302   -1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573    0.9895   -2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8741   -0.5324   -1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3042    1.6770    0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4050    0.4136    1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5775    1.8247    0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  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  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61184

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
39
28
21
38
3
20
41
25
33
15
34
4
40
14
32
24
6
31
22
36
5
29
2
37
30
23
17
27
13
35
26
19
16
8
9
7
11
18
10

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.28
4 0.06
6 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 9 hydrophobe
3 3 7 8 hydrophobe

>  <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>
0000EF0000000027

>  <PUBCHEM_MMFF94_ENERGY>
20.4393

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 17775010089161682719
12897270 3 15267059284899654072
14390081 3 17988920067998279009
15775835 57 18187644747124737021
20653085 51 17631752528866863081
21028194 46 18260261979848924361
21040471 1 18411138056096721890
23211744 41 17344894433452369586
23552423 10 18334856104057107078
29004967 10 15719656706913238224
5084963 1 17677597812858692707

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
3.55
1.36
1.1
0.54
0.38
-0.21
-1.07
0.12
0.27
0.15
-0.51
-0.17
-0.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
321.789

>  <PUBCHEM_SHAPE_VOLUME>
110.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
