439709
  -OEChem-06042102413D

 24 24  0     1  0  0  0  0  0999 V2000
    0.0969   -0.9850   -0.3283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848    2.2653    0.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2261   -0.2491    1.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6570    2.2105   -0.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -1.8995   -0.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6501   -2.1076   -0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623    1.2641   -0.2921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0114   -0.1511    0.0574 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8972    1.2190    0.1073 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2908   -0.1764   -0.3638 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2691   -0.5747   -0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597   -0.8156    0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553    1.4558   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326    1.3617    1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6312   -0.1721   -1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1268   -0.5598   -1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181    0.0639   -0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0191   -0.9341    1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2806   -0.2254    0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553    3.1168    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956    0.4955    1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268    2.1065   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389   -2.4656   -0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220   -2.6173    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439709

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
2
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 0.28
11 0.28
12 0.28
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 0.28
8 0.56
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
5 1 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0006B59D00000001

> <PUBCHEM_MMFF94_ENERGY>
33.414

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.968

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14511543429295879135
13024252 1 16445901591647926634
14128692 85 18341610438477921454
16945 1 18339642218196001365
18185500 45 18055070123224683423
19021347 11 17905602551204924342
193761 8 18410855451612528564
20645477 70 18192418887333381159
20871998 184 17979080387938036494
21040471 1 17836651816292146852
23552333 60 18057328490143616955
23552423 10 18335985362606893028
241688 4 18191859042155374904
2748010 2 18267579118199774206
29004967 10 18121214539734092993
369184 2 17630308758509473666
5084963 1 18131350804149625090
54338 74 18191573177600586418
68250623 7 18410295817547705669

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
3.35
2.29
0.85
0.32
0.59
0.19
-1.98
-0.15
0.33
-0.15
-0.2
0
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
425.581

> <PUBCHEM_SHAPE_VOLUME>
125.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
