61200
  -OEChem-10261508393D

 18 18  0     0  0  0  0  0  0999 V2000
    1.2851    1.8331    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1234    0.0126   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104    0.0619    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8180   -0.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9764    1.0980   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3877    0.8072   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800   -1.2649    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159   -1.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3689    0.3724   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373   -0.8450    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063    2.1341   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980   -2.0809   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024   -2.5951   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734    1.3079    0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7329    0.4661   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9411   -0.4138    0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -1.9164    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1964    1.5053    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61200

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.53
10 0.42
11 0.15
12 0.15
13 0.15
17 0.06
18 0.45
2 -0.57
3 -0.14
4 0.09
5 -0.15
6 0.08
7 -0.15
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
0000EF1000000001

> <PUBCHEM_MMFF94_ENERGY>
25.7979

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18340489967446592635
12032990 46 18339089180895503159
14325111 11 18410855430110863489
15310529 11 16732977592043403858
16945 1 18410856538307481831
193761 8 17906452482409652167
21040471 1 18194401314923205281
23235685 24 18412539882082897883
23402655 69 18123170326861775413
23552423 10 18116994592426188894
241688 4 17691695484614715131
2748010 2 18194120939410630255
29004967 10 18335989674764679187
369184 2 16515402954232094434
5084963 1 18201716254166299563
528886 8 18411414003534957763

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
3.99
1.59
0.6
0.31
0.11
0
0.18
0
-0.18
0
0.04
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
406.793

> <PUBCHEM_SHAPE_VOLUME>
110

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
