20263
 OpenBabel05082101303D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -1.2066   -1.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397    0.7729   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885   -0.6172   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9859    0.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116    1.2088   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130   -1.4406   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4380   -0.1526    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5482    0.5968    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543   -0.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5730    2.2277   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871    2.4809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323   -2.5211   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7396   -0.7175    0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9846    0.7955    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7400   -0.7179   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5277    1.0681    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634   -1.3937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  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
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20263

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.28
10 -0.15
11 0.15
12 0.15
13 0.15
17 0.15
18 0.15
3 0.14
4 -0.04
5 -0.15
6 -0.15
7 -0.15
8 0.18
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

>  <PUBCHEM_CONFORMER_ID>
00004F2700000001

>  <PUBCHEM_MMFF94_ENERGY>
14.5216

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.325

>  <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18410582759801623183
12897270 3 18409730664033215101
14325111 11 18410856572851927457
16945 1 18410575093316356004
17844478 74 18040442083606872981
193761 8 17474107596713038306
20201158 50 18408322172526976971
20645477 70 18411412878923842175
20871998 22 18054794979399558374
21040471 1 18194401323655571172
23235685 24 18336823190673148876
23402655 69 18267849615799700677
23552423 10 18261678073400108974
2748010 2 18122622756178061356
29004967 10 18333736809846512336
369184 2 18410852148734795865
5084963 1 18343019965023954544
528886 8 18411414055048068114

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
4.13
1.46
0.61
1.94
0.04
0
-0.25
0
-0.5
0
-0.01
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
438.479

>  <PUBCHEM_SHAPE_VOLUME>
110.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
