443636
  -OEChem-04262420213D

 23 23  0     1  0  0  0  0  0999 V2000
    1.9468   -0.0920   -1.6188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961   -2.2230    0.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635    0.6012   -1.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677   -0.9245    0.7125 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2734    1.8943    1.4362 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663    1.4896    0.0326 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9499    0.1891   -0.2148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3165    1.3189   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314   -1.0035    0.5370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8966   -0.0120    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1683   -1.0600    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3513   -0.1780   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5921    2.2898   -0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012    0.3083    0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930    1.4237   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9117    2.1346    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5803   -0.9368    1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426   -1.9934    0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8096    1.2148    2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    2.7726    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308   -0.9251   -1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586   -2.1686    0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8386    0.5173   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
443636

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
4
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 -0.12
11 -0.29
12 0.71
18 0.15
19 0.36
2 -0.68
20 0.36
21 0.4
22 0.4
23 0.5
3 -0.65
4 -0.57
5 -0.99
6 0.27
7 0.28
8 0.14
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 3 4 12 anion
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0006C4F400000001

> <PUBCHEM_MMFF94_ENERGY>
16.8121

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.809

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17823133604728732963
12326174 3 17988922301381194804
12423570 1 14291722759669765224
12897270 3 18187652400766611813
12932764 1 18412829118408468847
14128692 85 18044664100667176630
16945 1 18412544322926166152
20711985 344 17483979080963942132
21040471 1 17975975680697158752
21524375 3 17339544308624763248
230 275 18337945822015011777
23419403 2 16674648405990750584
23552423 10 17749393607260226939
2748010 2 18260822700846213943
5084963 1 17821729429253008075
53812653 166 18410292557430079888

> <PUBCHEM_SHAPE_MULTIPOLES>
218.5
3.6
1.83
1.06
2.7
0.15
-0.09
0.51
-0.39
-0.98
0.38
-0.31
-0.26
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
446.459

> <PUBCHEM_SHAPE_VOLUME>
124.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$