10296
  -OEChem-04252421173D

 21 21  0     1  0  0  0  0  0999 V2000
    3.3814    0.3696   -0.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6598    1.2555    1.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543   -0.3583   -0.6262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2928   -0.1684   -0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194   -1.8259   -0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9131   -0.9702    0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0258    0.8106   -0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0620    0.5063    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2665   -0.7931    0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3792    0.9879   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9995    0.1860    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262   -0.0284   -1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067   -2.1702    0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370   -2.4943   -1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114   -1.9404   -0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3704   -1.7296    1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5553    1.4443   -1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7490   -1.4144    1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    1.7509   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0529    0.3249    0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9447    0.9330    0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  2  0  0  0  0
  7 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10296

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 -0.15
11 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.5
3 0.2
4 -0.14
6 -0.15
7 -0.15
8 0.66
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 5 hydrophobe
3 1 2 8 anion
6 4 6 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000283800000001

> <PUBCHEM_MMFF94_ENERGY>
24.9665

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18040720302839968321
11031198 65 18272375265108257748
12138202 97 18114448016291045031
12326174 3 17703238303996955926
12423570 1 9271776327134465775
12932764 1 18272656735784817239
13839132 238 18115865213580168397
15219456 202 18336267847080428638
15310529 11 17489305252986142863
15775835 57 17846495962996862924
16945 1 18343299275400379989
20201158 50 18410855438663887827
20645464 45 18333449820237327443
20871998 184 18116725190787592403
21040471 1 17460031786636010583
23235685 24 18334852822770502428
23552423 10 17313398789746927679
2748010 2 17896606089859079263
369184 2 18272933808578168399
5084963 1 18042416741823093879
8030462 33 13973681681310054725

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
4.43
1.39
1.03
0.56
0.32
-0.07
-0.59
-0.44
0.19
0.06
0.01
-0.08
0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
442.792

> <PUBCHEM_SHAPE_VOLUME>
123

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$