11505
 OpenBabel05082101303D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.1337    0.7187   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866   -0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700    0.1248    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4831    0.9966    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117   -1.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952    1.2111    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666   -1.1762    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602   -0.5341   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2435    0.3542   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248    1.8725   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942   -2.4080   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2759    2.2292   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381   -2.0307   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7600   -1.0866    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7599   -1.0866   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7701   -0.4568    0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4990    1.2830    0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6135    0.4158   -1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875    0.5295   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11505

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.15
11 0.15
12 0.15
13 0.15
19 0.4
2 -0.14
3 -0.14
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 0.42
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00002CF100000002

>  <PUBCHEM_MMFF94_ENERGY>
21.8624

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408326562220735345
10857977 72 18336822082402593387
14325111 11 18410573963750552129
15310529 11 16732974306414488945
16714656 1 18410575080373405894
16945 1 18410575067567638247
193761 8 17690280834256801349
20871998 184 18129667546289639399
21040471 1 18410573963718916611
21293036 1 18410567401356924813
23235685 24 18411414003629825193
23402655 69 18123733281120784973
23552423 10 18116432737800152390
2748010 2 18123187063362221069
29004967 10 18040725735794275857
369184 2 16515398577707782144
5084963 1 18200592484383913658
528886 8 18411975871225133787

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
4.08
1.37
0.61
0.41
0.13
0
-0.64
0
-0.02
0
-0.03
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
367.42

>  <PUBCHEM_SHAPE_VOLUME>
104.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
