528308
 OpenBabel05082101313D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -0.3782   -1.7040    0.4073 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5921    1.7880    0.2228 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321   -0.7709   -0.2636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249    0.8580    0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5235    0.9903   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1174    0.6694    0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992   -0.2349   -1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768   -0.5853    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8473    1.6024   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3580    0.3456   -0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367   -2.9587    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107    0.0365    1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5639    1.7686    1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5304    1.1203    0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014    1.8823   -0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5729   -0.3212   -1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6769   -1.1546   -0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3080   -0.1534   -1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    2.4990   -0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666    0.1972   -0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074   -3.0379   -0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4908   -3.7450    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111   -3.1161    0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  2  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  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>
528308

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.36
10 0.16
11 0.28
19 0.15
2 -0.62
20 0.15
3 -0.62
4 0.14
6 0.17
8 0.39
9 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 7 hydrophobe
6 2 3 6 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>
2

>  <PUBCHEM_CONFORMER_ID>
00080FB400000006

>  <PUBCHEM_MMFF94_ENERGY>
28.9909

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18335139756618757399
11206711 2 17689168124268644564
12138202 97 18118396491300331948
12897270 3 18336255799976835837
16945 1 18265623073786297248
18185500 45 18053941758243937587
21040471 1 18337960094333774168
23211744 25 18201146771604765201
23388829 49 17976528417429574266
23552423 10 18268709407536793485
23559900 14 18198083520327557188
241688 4 17111569991410193258
2748010 2 18337689601593506202
5084963 1 18272930526901641233
528886 8 18409731729296186193

>  <PUBCHEM_SHAPE_MULTIPOLES>
210.54
3.18
2.44
0.87
0.99
1.99
-0.06
-1.15
-0.95
-0.61
0.25
0.37
-0.05
-0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
424.447

>  <PUBCHEM_SHAPE_VOLUME>
123.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
