15575
  -OEChem-04252412413D

 14 13  0     0  0  0  0  0  0999 V2000
   -0.0108   -0.7688   -0.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373    0.8248    0.8843 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1668   -0.5349   -0.6188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.1116    0.0842 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1189    0.0902    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163    1.2212   -0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044   -0.7209    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0582    0.4984    1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0345    1.8133   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815    1.9171   -0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.8256   -1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2803   -0.0986    0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3739   -1.5366    0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5289   -1.1856   -0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
15575

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
6
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.27
2 -0.52
3 -0.52
4 1.03
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
3 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
00003CD700000001

> <PUBCHEM_MMFF94_ENERGY>
17.345

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.293

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 11095895860368778355
16714656 1 18260838098124674015
20096714 4 18343577421682529721
21040471 1 17754440271195244357
24536 1 17703774912636083417
29004967 10 17417816106206749406
5460574 1 8286204933060391130

> <PUBCHEM_SHAPE_MULTIPOLES>
121.47
2.87
1.1
0.81
0.12
0.31
0.05
-0.63
-0.17
-0.4
-0.13
0.19
0.12
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
218.686

> <PUBCHEM_SHAPE_VOLUME>
79.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$