58992338
  -OEChem-04242422493D

 14 13  0     0  0  0  0  0  0999 V2000
   -2.5205   -1.8322   -0.0286 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884    1.0025    1.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0812    0.5626   -0.8087 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4540    0.8971   -0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9325    0.6452    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2800    0.2317   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1895   -0.2740   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967   -1.2329    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319    0.2291   -1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015    1.2843   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755    1.6949    0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408    0.4496   -1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0525    0.8279    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349   -2.0836    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  3  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58992338

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
11
8
5
12
7
2
10
6
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.19
14 0.18
2 -0.57
3 -0.73
4 0.5
5 0.57
6 0.25
7 -0.2
8 -0.18
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
1 2 acceptor
1 3 donor
1 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
2

> <PUBCHEM_CONFORMER_ID>
038426D200000001

> <PUBCHEM_MMFF94_ENERGY>
5.1533

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 12031493441480147650
10857977 72 16702027512532365957
12932764 1 18334307477851156173
14128692 85 18334858367525763263
14390081 3 9727633907944901431
20651381 6 18341901757361704902
23552333 60 18267030641964321886
23552423 10 18114746048224146335

> <PUBCHEM_SHAPE_MULTIPOLES>
165.72
4.54
1.7
0.92
0.27
0.67
-0.15
2.65
0.13
-0.36
-0.13
-0.13
-0.19
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
287.136

> <PUBCHEM_SHAPE_VOLUME>
111.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
