7455
 OpenBabel05082101303D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.3993    0.0022   -0.8739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3538   -0.0041    1.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555    0.0006   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3187   -0.0010    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622   -1.2078   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7615    1.2083   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751   -1.2086    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744    1.2075    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9388    0.0012   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650   -0.0016    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308    0.0033   -0.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914   -2.1551   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901    2.1562   -0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1552   -2.1559    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566    2.1542    0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3859    0.8816    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3865   -0.8793    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2043    0.0018   -1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1851    0.0064   -1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2004    0.9022   -0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019   -0.8977   -0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7 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
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7455

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 0.63
11 0.28
12 0.15
13 0.15
14 0.15
15 0.15
2 -0.57
3 -0.14
4 0.09
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
00001D1F00000002

>  <PUBCHEM_MMFF94_ENERGY>
33.1074

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410295809163252516
11062470 55 17530682099963161062
11401426 45 18412534419116612468
11769659 78 16199876059670526886
12138202 97 17240759605724069067
124424 183 17603579721079882224
12897270 3 18409727365566897061
14911166 2 18410295822137857982
14993402 34 18130786767632619310
16945 1 18410863161394855250
19026448 4 16371014018215895160
19026448 5 16415487038766375034
20201158 50 18187645782127173339
20645477 70 18263076630721630559
21293036 1 18410290324189419814
21501502 16 18045212743862975868
23402539 116 16988561277886657016
23402655 69 18337096870748558445
2748010 2 18050859002733812490
29004967 10 18261121754960498000
5084963 1 18131066051933409137
528886 8 18411414025088889522
63268167 104 18413106156177489090

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
5.76
1.16
0.89
1.34
0
0.11
0
-1.32
-0.57
0.02
0.69
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
442.506

>  <PUBCHEM_SHAPE_VOLUME>
124.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
