54679076
 OpenBabel05082101323D

 19 19  0  0  1  0  0  0  0  0999 V2000
    0.6108   -1.4866    0.2098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4109   -1.8354    0.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923    1.8753    0.9047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361    1.4633   -1.1375 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    1.4864   -0.1995 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7474   -1.2990   -0.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4085   -0.5820    0.6472 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6265   -0.7441   -0.2485 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2557    0.7298    0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4947    0.5079   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048    0.6708    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270   -0.7864   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354   -0.8150    1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237   -0.9944   -1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961    0.2612   -0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6355    0.9327    0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283   -1.6084    1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144    2.6211    0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5193    2.2411   -1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  1  0  0  0
  8 10  1  0  0  0  0
  8 14  1  6  0  0  0
  9 11  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
M  CHG  1   5  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
54679076

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
8
2
3
4
7
5
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 0.28
11 -0.14
12 0.71
17 0.4
18 0.45
19 0.4
2 -0.68
3 -0.53
4 -0.68
5 -0.85
6 -0.57
7 0.42
8 0.28
9 -0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 2 donor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
5 1 7 9 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
0342562400000008

>  <PUBCHEM_MMFF94_ENERGY>
22.5389

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.534

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15960612119975694338
12897270 3 18336262461127954111
16945 1 18264765454684814499
17844478 74 18041576792449325057
19973954 147 18335701662847737485
20588541 1 17977390756293673499
20653085 51 17749964262247866372
21040471 1 18266734877837139426
21501502 16 18409164450057726955
22802520 49 18335422361277401031
23552423 10 18335423469347516098
23559900 14 18196369222585694470
2748010 2 18412544340143017002
29004967 10 18131069389154653282
5084963 1 18041009418231221710

>  <PUBCHEM_SHAPE_MULTIPOLES>
211.74
3.59
1.88
0.83
0.08
0.08
-0.02
-0.41
-0.85
-0.11
0.05
-0.16
0.19
0.39

>  <PUBCHEM_SHAPE_SELFOVERLAP>
442.371

>  <PUBCHEM_SHAPE_VOLUME>
119.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
