8768
 OpenBabel05082101303D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -1.6237    2.0278    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9758   -0.3995   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2873    0.7428   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1752   -0.3236   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353    0.8522    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593    0.8736   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143   -0.3663    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4964   -1.5422   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984   -1.5635    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294   -0.3013    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9734    1.8317   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0402   -2.4834   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147   -2.5198    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395   -1.2796    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754    1.8249    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2701   -1.3265   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8768

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.53
10 0.42
11 0.15
12 0.15
13 0.15
14 0.06
15 0.45
16 0.45
2 -0.53
3 -0.57
4 0.09
5 0.08
6 -0.15
7 0.08
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 donor
1 3 acceptor
6 4 5 6 7 8 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>
12

>  <PUBCHEM_CONFORMER_ID>
0000224000000002

>  <PUBCHEM_MMFF94_ENERGY>
22.3377

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18411698777014818766
13024252 1 11458414747956435958
14325111 11 18410575046398808832
15310529 11 14764358106262096254
16945 1 18410575110475269094
193761 8 17906170655266832679
20871998 184 18128824216438991855
21040471 1 18266740186327065798
23235685 24 18410006650105083359
23402655 69 18196072380199921805
23552423 10 18190463748978096646
2748010 2 18194686964439361791
369184 2 18410570699791711042
5084963 1 18202284688703345538

>  <PUBCHEM_SHAPE_MULTIPOLES>
188.19
3.75
1.69
0.59
1.59
0.15
0
0.53
0
-0.58
0
0.01
-0.03
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
397.074

>  <PUBCHEM_SHAPE_VOLUME>
105.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
