7742
 OpenBabel05082101303D

 21 21  0  0  1  0  0  0  0  0999 V2000
   -0.8380    0.1255    1.0999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1626   -1.5155    0.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120    1.1818    0.5874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5692    1.4621   -0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394    0.7235    0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0937    0.1166   -1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226   -0.5450   -0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4532   -0.5299    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670   -1.0190   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190    2.0587    1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1523    1.8997   -1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4101    2.1625   -0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7546    0.5123    1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829    1.5243    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197   -0.5024   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0057    0.2597   -1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264   -0.3365   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965   -1.3706    0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7397   -0.2451   -0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -1.2757    0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818   -1.9094   -0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  1  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  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7742

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
6
5
2
7
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.28
6 0.06
8 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00001E3E00000006

>  <PUBCHEM_MMFF94_ENERGY>
11.3262

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12408024346385637649
13024252 1 15358564946257423356
137420 1 10077436669122534129
20653085 51 11530752687473803482
21040471 1 17245509379939216405
21922407 69 16055736819593066650
23552423 10 18187085057262099986
29004967 10 18268700800116546177
369184 2 18268709407557879442

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
3.15
1.46
1.05
2.49
0.03
-0.1
-1.67
-0.24
-0.36
0.02
-0.27
0.16
0.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
341.704

>  <PUBCHEM_SHAPE_VOLUME>
105.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
