61130
 OpenBabel05082101303D

 25 26  0  0  1  0  0  0  0  0999 V2000
    2.9431   -1.2108   -0.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2213   -0.5876    0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882    0.8000   -0.4028 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0987   -0.5743   -0.5796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7672    0.1823   -1.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948    1.9486    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434    0.3073    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085   -1.6750   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0858   -0.6116    1.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7473    1.5277    0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5333   -0.1064    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5401    1.0592   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4702   -1.5525   -0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2318    0.8942   -2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736   -0.4343   -2.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283    2.2150    1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374    2.8380   -0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3947   -1.7627   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8542   -2.6579    0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1839   -1.5020    0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278   -1.5913    2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039    0.1253    2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583   -0.4387    2.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4363    2.2361    0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107    0.6335    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  6  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  6  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  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
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61130

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 -0.29
11 0.5
24 0.15
25 0.06
4 0.12
6 0.14
7 -0.1

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000EECA00000001

>  <PUBCHEM_MMFF94_ENERGY>
35.5664

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17755293479096074280
12138202 97 18191302680623529799
12423570 1 13938443888354750061
13024252 1 17822860770841197220
137420 1 13095487922947922125
16945 1 18264193734513890725
21922407 69 15768924839258559920
23552423 10 18260266356573514902
2748010 2 18341037622921421676
29004967 10 18195800997325152752
369184 2 18202274771724033730
5084963 1 17846500361011673394
68250623 7 18339645662939205229

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.97
1.7
1.24
1.87
0.46
0.1
-1.55
0.03
-0.22
0.13
-0.5
-0.08
0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
466.487

>  <PUBCHEM_SHAPE_VOLUME>
126.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
