62374
 OpenBabel05082101303D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.2651   -0.6189   -0.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9660    0.4026   -0.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5935    1.0986    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996    1.2739   -0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748   -0.3463   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790    1.4285    1.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5676    2.0540   -0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0743   -1.4515    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7614    0.1888   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2364   -1.1830    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6092   -2.8466    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7508    1.2488   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    2.2423   -0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5751    1.3013    1.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650    2.4636    1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1010    0.7744    2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5711    2.0028   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    1.8024   -1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    3.0928   -0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721   -1.9725    0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2688   -2.9338    0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775   -3.1126   -0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915   -3.5848    0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  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 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62374

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 -0.14
11 0.14
2 -0.57
20 0.15
3 0.06
4 0.06
5 0.49
8 -0.12
9 0.49

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 3 6 7 hydrophobe
6 3 4 5 8 9 10 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>
5

>  <PUBCHEM_CONFORMER_ID>
0000F3A600000001

>  <PUBCHEM_MMFF94_ENERGY>
21.867

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17324109377151994016
14817 1 15806304588133453817
16945 1 18336270033144760399
18185500 45 18051416166928553159
193761 8 18049445047702191286
21040471 1 18122902298440724021
23552423 10 18410008832270223295
23559900 14 18054806237253153348
241688 4 17544198177281010130
2748010 2 18264209290985611775
5084963 1 18342172319100329119
528886 8 18334858363183368652

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
2.67
2.48
0.91
0.15
0.86
0.32
-0.95
-0.03
-1.06
-0.24
0.49
0
0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
438.868

>  <PUBCHEM_SHAPE_VOLUME>
124.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
