61041
 OpenBabel05082101303D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.5715   -1.2222    0.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -0.7416   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9508    0.3789    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294   -0.3130   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4902   -1.0321   -1.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2869   -2.0085    0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074    0.9861   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4892    1.7682    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2097    2.0295   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535   -1.3708   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112    1.5255   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9989    0.2908    1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800    0.2584    0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006   -1.8402   -1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5421   -1.3389   -1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -0.1499   -2.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927   -1.8851    1.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3583   -2.2270    0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8147   -2.8952    0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118    2.5770    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853    3.0538   -0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488   -2.3077   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654    0.8876   -0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391    1.6354    0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417    2.5070   -0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61041

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.5
11 0.14
2 0.14
20 0.15
21 0.15
22 0.06
3 0.14
4 -0.12
7 -0.14
8 -0.29
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0000EE7100000003

>  <PUBCHEM_MMFF94_ENERGY>
30.3596

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 18335134289057357121
12524768 44 18343032072499734806
13024252 1 17678745526830741078
16945 1 18122074095696917201
18185500 45 18055070119008811389
193761 8 18410017653748148145
20511035 2 18338814307394270241
20871998 184 18200875050198148911
21040471 1 17762344608615511710
23419403 2 16467185001309261784
23552423 10 18262245528969461204
241688 4 18339910533392819753
2748010 2 18338804510404653854
5084963 1 18128254476389747105
53812654 25 18131342021083760661
54338 74 18118376498196056954
66348 1 18195246839280549560

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.82
2.4
0.92
1.05
0.31
-0.24
-0.42
0.07
0.13
0.29
-0.48
-0.24
-0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
447.966

>  <PUBCHEM_SHAPE_VOLUME>
128.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
