8017
  -OEChem-10091909483D

 13 12  0     0  0  0  0  0  0999 V2000
    2.3660    0.3485   -0.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2122   -0.5075    0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636    0.3371   -0.0077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258    0.3352    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2356   -0.5134   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114    0.9746    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0096    1.0109   -0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782   -1.1420   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909   -1.1541    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2164   -1.0908   -0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4246    0.8186   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1980   -0.2450    0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564   -0.2179   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8017

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.36
11 0.36
12 0.36
13 0.4
2 -0.63
3 -0.72
4 0.27
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
00001F5100000001

> <PUBCHEM_MMFF94_ENERGY>
-0.4503

> <PUBCHEM_FEATURE_SELFOVERLAP>
21.617

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9151172051781927336
14390081 3 18273492394518055360
20096714 4 18411418453210675592
29004967 10 16443069378380368176
5460574 1 9223232948786836451

> <PUBCHEM_SHAPE_MULTIPOLES>
87.07
3.13
0.73
0.56
0.31
0.04
0
-0.38
-0.02
-0.05
0
-0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
144.085

> <PUBCHEM_SHAPE_VOLUME>
60.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$