26334
 OpenBabel05082101303D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -0.4090   -1.2665    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189    0.9427    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8700    0.0001    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3506    0.1721   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214    1.0852    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0911   -1.1630   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799   -0.3236   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440    2.4812   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313   -1.4088   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559   -0.5193   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6571    0.7380    0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560    0.7370   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8531   -1.7578   -0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1720   -0.9867   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8540   -1.7570    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474    2.6708    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793    3.2039    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1463    2.6703   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941   -2.4300   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7798    0.4422   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5670   -1.0728    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5669   -1.0735   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
26334

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
10 0.14
19 0.15
2 -0.62
3 0.17
4 0.14
5 0.17
7 0.17
8 0.14
9 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
000066DE00000002

>  <PUBCHEM_MMFF94_ENERGY>
21.6831

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18342178903179926159
10857977 72 18411970369229628947
11206711 2 18336829675999952292
12032990 46 18410863178237601462
12897270 3 18338514144872085742
14128692 85 18270963560924115103
16945 1 18338517421968997252
193761 8 17762055445573793479
20871998 184 18201998781220178326
20871998 22 18271257035881429199
21040471 1 17329711432035148037
23402655 69 18195508317723441765
23552423 10 17972607588961124134
241688 4 18411136930926177449
2748010 2 18339076124141753628
29004967 10 18410013247296182451
5084963 1 18201720622153366338

>  <PUBCHEM_SHAPE_MULTIPOLES>
195.83
3.99
1.96
0.6
0.25
1.11
0
-1.69
0
-0.53
0
-0.01
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
396.406

>  <PUBCHEM_SHAPE_VOLUME>
114.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
