152204
  -OEChem-06042102393D

 22 21  0     1  0  0  0  0  0999 V2000
   -2.0770   -0.9990    1.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2459    2.1730   -0.9155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6352    1.7552    1.2297 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597    0.4687   -1.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207   -0.4775    0.2990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4332   -0.0173   -0.4320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6417   -0.9482   -0.2902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3521   -2.3666   -0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7548    1.3781    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0239   -0.1932   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0357   -0.7732    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1448    0.0601   -1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784   -0.5422   -0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5686   -0.9684    1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894   -2.8532   -0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0202   -2.3746   -1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541   -2.9830   -0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805   -1.4273    1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0264   -0.7585    0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560   -0.1767    1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7804   -1.8083    1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731    3.0681   -0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
152204

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
10
8
17
11
3
14
12
16
7
2
13
5
9
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
10 0.57
11 0.06
14 0.37
18 0.4
2 -0.65
22 0.5
3 -0.57
4 -0.57
5 -0.73
6 0.36
7 0.28
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
3 2 3 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0002528C00000001

> <PUBCHEM_MMFF94_ENERGY>
15.4523

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.583

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17474378080836777301
12423570 1 12402832744594915457
14128692 85 17767698517283673087
16945 1 18131082553271626355
20653085 51 15213289811910870270
20653091 64 17692539231093072883
20871998 184 18411137995962041519
21040471 1 18052821347289630948
23552423 10 17402328669044273343
81228 2 18413670210074707523

> <PUBCHEM_SHAPE_MULTIPOLES>
197.92
3.43
2.19
1.08
2.92
0.28
0.09
-1.26
0.33
-1.58
-0.25
0
0.14
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
377.51

> <PUBCHEM_SHAPE_VOLUME>
121.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
