7147
 OpenBabel05082101303D

 22 22  0  0  1  0  0  0  0  0999 V2000
    1.7216    1.0133    1.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343    0.4937   -0.0869 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2227   -0.7281   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290    0.2050   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7052   -0.3894   -0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417    1.1997   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845   -1.0597    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4101    0.9299   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9529   -1.3296    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8656   -0.3348   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474    1.2706   -0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1209   -1.4949    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231   -1.1752   -1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9066    0.3740   -1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886   -1.2803   -0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0622   -0.0182    0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000    2.1899   -0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0842   -1.8589    0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1208    1.7047   -0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3086   -2.3128    0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    1.6919    1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9311   -0.5445   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  6  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  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  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7147

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 -0.15
17 0.15
18 0.15
19 0.15
2 0.42
20 0.15
21 0.4
22 0.15
4 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 5 hydrophobe
6 4 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00001BEB00000002

>  <PUBCHEM_MMFF94_ENERGY>
23.0896

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18262511619378462433
12032990 46 18262243334547342379
12716758 59 18408036312541430083
12897270 3 18333453148810634222
12932741 1 18342166782660852076
12932764 1 18272647965277001766
13024252 1 16226054392224798055
14325111 11 18334296427010767980
15219456 202 18271521000513714464
16945 1 18114172047567655689
20201158 50 18272373040325988190
20645464 45 18269538563626170816
20871998 184 18340215188419270991
21040471 1 18188481368389143501
23235685 24 18187643566193054613
23552423 10 18041281070580874615
23559900 14 18339358553645910174
2748010 2 18191300683653588837
29004967 10 17418097594026034070
369184 2 17275101760458685027
5084963 1 18410014338196776457

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
4.91
1.33
0.8
2.88
0.06
-0.12
0.56
0.64
-0.55
-0.06
0.25
-0.11
0.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
404.063

>  <PUBCHEM_SHAPE_VOLUME>
117.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
