123868
  -OEChem-04242409593D

 24 23  0     0  0  0  0  0  0999 V2000
   -3.8703   -0.6676    0.0135 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6851    1.2834   -0.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2129    0.0230    0.0010 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9602   -0.6969    0.0345 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769   -1.0653   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3697    0.8421    1.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2824    0.8652   -1.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410    0.1323    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4890   -0.7411   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165    0.0251   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409   -1.3083    0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1196   -1.6722   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   -0.5810   -0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2054   -1.6817    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974    0.2010    2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3920    1.2331    1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690    1.6814    1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    1.2199   -1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0059    0.2513   -2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    1.7330   -1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2660    0.7850   -0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855    0.7662    0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4776   -1.3665   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972   -1.4168    0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  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
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
123868

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.9
10 0.91
11 0.36
2 -0.9
3 -0.75
4 -0.39
5 0.5
6 0.5
7 0.5
8 0.27
9 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 4 donor
3 1 2 10 anion

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001E3DC00000001

> <PUBCHEM_MMFF94_ENERGY>
25.094

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.352

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 10159696893505207735
12162725 195 18186805776918862109
12932764 1 18060420239552623751
14325111 11 18410855456012614027
14344429 50 17917993888942662304
14390081 3 18272365378114660681
170605 34 17168716365609158884
177051 138 18409448089692816467
190213 19 18114179748296395799
21028194 46 18342458131878165519
3248919 1 18040713696953550227

> <PUBCHEM_SHAPE_MULTIPOLES>
184.09
6.38
1.14
0.93
3.34
0.07
0
-0.48
-0.01
-0.23
0.01
-0.82
0.3
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
335.067

> <PUBCHEM_SHAPE_VOLUME>
119.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$