121492667
  -OEChem-12282220203D

 28 30  0     1  0  0  0  0  0999 V2000
   -2.0163   -0.8428    0.9640 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974   -0.9113    0.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546    0.1501   -0.0488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5566   -1.1399   -0.3606 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6742   -0.1648    0.3811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0838   -1.0800   -0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0587    0.1295   -0.1423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3889    1.3741    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684    1.1417    0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816    0.3270    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6906    0.3230   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473    0.6933   -1.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0666   -1.9022   -0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760   -0.7301    1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465   -0.7586   -1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3339   -2.0927   -0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301    2.1896    0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789    1.7080   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740    2.0216    0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892    1.1020    1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0264    0.9411    0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588    0.3377    1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2303   -0.6301   -0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7797    0.7592   -1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1881    0.9903    0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132    1.1836   -1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568   -0.0906   -2.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3730    1.4448   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121492667

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
6
5
7
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.3
10 -0.05
11 0.09
12 0.09
13 0.1
2 -0.3
21 0.1
22 0.1
3 -0.04
4 -0.05
5 0.09
6 0.09
7 -0.04
8 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
7 1 3 4 5 6 8 9 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>
073DD4BB00000001

> <PUBCHEM_MMFF94_ENERGY>
28.3592

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18333728013700892065
11062470 55 17203322321197908897
12932764 1 18201725080376944138
13024252 1 17967810548614741779
13571099 22 18410573951087358838
14325111 11 18272366451592714528
15310529 11 17822865301963142269
15775835 57 18201716266914194154
16945 1 18272380779730155973
17846911 113 18273206482966533593
18511873 20 17822286864336552611
20201158 50 17561082505639171006
20279233 1 17917993884215184878
20528008 55 17774711047911110848
20645464 45 17489870453233473410
20645476 183 18187657954154453710
20653085 51 16588029008703427413
23402539 116 17846200134260619549
23402655 69 17984684646994528061
23552423 10 18260270732987265266
23559900 14 18273210907558126538
2748010 2 17984132931883586201
29004967 10 15626227922461493338
3248919 1 17894909663291363618
369184 2 18059852865698465506
5084963 1 18260269607663414764
57812782 119 18408598141471463776
8030462 33 18340778061031086598
81228 2 17916602928886616489

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.13
1.26
1.04
0.01
0.03
0.22
0.13
0.07
0.27
-0.01
-0.46
0.09
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
487.438

> <PUBCHEM_SHAPE_VOLUME>
136.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$