31242
 OpenBabel05082101303D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.1373   -0.3743   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9549    0.3218   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250    0.5714   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644    1.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701   -0.9861   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2340   -0.7232    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3107    1.1615    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -1.2202    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7954   -0.1465    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6942    1.1573    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946    1.1572   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322    2.4183    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029   -1.8661   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0543   -1.3270   -0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3019   -0.4752    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0539   -1.3270    0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937    2.0066    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2778   -2.2410    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    0.4801   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31242

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
12 0.15
13 0.15
17 0.15
18 0.15
19 0.45
2 -0.14
3 0.14
4 -0.15
5 -0.15
7 -0.15
8 -0.15
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 6 hydrophobe
6 2 4 5 7 8 9 rings

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00007A0A00000002

>  <PUBCHEM_MMFF94_ENERGY>
21.2673

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411408510282205897
12032990 46 18411426098152528054
12897270 3 18408881819898227189
14128692 85 18343020033975429375
14325111 11 18410574006721454017
16945 1 18410575076088981573
193761 8 17618222144949458916
20201158 50 18335420158180983947
21040471 1 18266741478991019520
21293036 1 18336274513043576660
23235685 24 18411133641007465680
23402655 69 18195790887922191549
23552423 10 18044664091945399150
2748010 2 18121784090756868654
29004967 10 18409169887465140401
5084963 1 18412262852376343625

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
4.07
1.39
0.61
1.15
0.13
0
-0.73
0
-0.11
0
0.03
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
367.4

>  <PUBCHEM_SHAPE_VOLUME>
105

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
