1549521
 OpenBabel05082101313D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.3747    1.1042    0.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5175   -0.0095    0.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520   -0.0447    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779   -1.1408    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926   -0.6326   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549   -0.0419    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763    0.7377   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6248    0.0065   -0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762    0.0211   -0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1791   -2.1797    0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228   -0.0758    1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7100   -1.1948   -0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3859    1.5495   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3063    0.0434   -1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232    0.0618   -1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1549521

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.28
10 0.15
11 0.15
12 0.15
13 0.15
14 0.15
15 0.06
2 -0.57
3 0.09
4 -0.15
5 -0.15
6 -0.11
7 -0.01
8 -0.14
9 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0017A4D100000007

>  <PUBCHEM_MMFF94_ENERGY>
15.3511

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18202278143067632946
11062470 55 16415481540791511257
12897270 3 18343024388824341238
12932764 1 17704072893457079070
14325111 11 18410013225884636366
14390081 3 18272652324684534032
20201158 50 17846501426211035662
20645464 45 17918276449976484035
20871998 184 18130231587349448231
23552423 10 17970913486181452677
29004967 10 16630816507856082478
3248919 1 17967538982027505638
369184 2 18410857663478059171

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
5.39
0.96
0.74
3.18
0.02
0.03
-0.05
-0.09
-0.67
0
0.31
0.01
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
357.437

>  <PUBCHEM_SHAPE_VOLUME>
100.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
