74563
  -OEChem-04182419063D

 16 15  0     0  0  0  0  0  0999 V2000
   -0.3746    1.6004   -0.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6455    0.4990    0.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6726   -1.5787   -0.0214 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2160    0.3855   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9411   -0.4547    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4781   -0.4657    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3192    0.3799   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233   -0.3658    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293    1.0616    0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218    1.0209   -0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9261   -1.0716    0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223   -1.1156   -0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213   -1.0847    0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3667    0.1728   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -1.1256   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5157    0.0464   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74563

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.57
16 0.5
2 -0.65
3 -0.57
5 0.06
7 0.51
8 0.72

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 6 hydrophobe
3 2 3 8 anion

> <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>
0001234300000001

> <PUBCHEM_MMFF94_ENERGY>
5.4633

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.441

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18270107037076216338
12897270 3 18410293610097870454
12932764 1 17385714803519201860
14325111 11 18410856581621041218
15310529 11 16226320434946222834
16714656 1 18411138017452461821
21040471 1 18338797806245645249
23552423 10 18187646963533174172
29004967 10 16773803601644928146
5460574 1 9295288339749180138

> <PUBCHEM_SHAPE_MULTIPOLES>
147.03
4.43
1.23
0.58
2.64
0.02
0
-0.67
0.01
-0.51
-0.01
0.06
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
274.715

> <PUBCHEM_SHAPE_VOLUME>
91.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$