93375
 OpenBabel05082101313D

 24 24  0  0  1  0  0  0  0  0999 V2000
   -1.7211   -1.2899    1.3572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425    0.0309   -0.5985 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6574    1.0634    0.3869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2194   -0.4263   -1.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785   -0.9429   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567   -0.1300    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731    0.7752    0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466    2.4809   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7817   -1.1636    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604   -0.3977    0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1091    0.4629   -1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2506    1.0703    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184    0.4188   -2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6422   -1.2084   -2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515   -0.9626   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9361   -1.9790   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674    1.3415    1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    2.7423   -0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705    3.2201    0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1631    2.5831   -1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666   -1.9353   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2360    0.2117    1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6708   -0.1755   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723   -1.4493    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  1  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  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
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
93375

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
2
7
9
4
8
1
6
3
10

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.14
17 0.15
2 0.06
21 0.06
3 0.14
5 0.14
6 -0.28
7 -0.29
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
00016CBF00000007

>  <PUBCHEM_MMFF94_ENERGY>
8.5397

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17612852825828155968
12423570 1 9933645364503810033
13024252 1 18042389271117271054
137420 1 16900667417741983125
14128692 85 16733835340046783042
14817 1 9060082165102337045
16945 1 18269547256545090620
18185500 45 16836817931292318700
20653091 64 17762649538672597675
21040471 1 17834683699105253220
21922407 69 17750540440969376764
23211744 41 17694216664782772364
241688 4 14892718040157550894
29004967 10 18338795748771616426
369184 2 18188759561968499178
5084963 1 17059473240927402646
528862 383 17763462116050938304

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
2.76
1.81
1.28
2.01
1.05
-0.13
-0.62
0.76
-0.95
-0.03
-0.23
-0.42
0.47

>  <PUBCHEM_SHAPE_SELFOVERLAP>
395.908

>  <PUBCHEM_SHAPE_VOLUME>
118.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
