8128
  -OEChem-09292109363D

 16 15  0     0  0  0  0  0  0999 V2000
   -4.1803   -0.3598    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798    0.3615    0.0092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955   -0.3190    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954    0.3173   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940    0.7438    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945   -0.7444    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1266    0.1262    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1267   -0.1256    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7905   -0.9549    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8185   -0.9753   -0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990    0.9333   -0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8095    0.9929    0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888    1.3806    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6907    1.3928   -0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817   -1.3709    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997   -1.4038   -0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  3  0  0  0  0
  2  8  3  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
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8128

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
2 -0.56
5 0.2
6 0.2
7 0.36
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
4 3 4 5 6 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>
1

> <PUBCHEM_CONFORMER_ID>
00001FC000000001

> <PUBCHEM_MMFF94_ENERGY>
0.6299

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410012130419965065
12932764 1 15625646216090484751
14325111 11 18338798914088705799
18342897 14 17632581535138618177
20719005 15 18410573985526049482
21293036 1 18131633387306817984
23402539 116 12540692648349647267
3248919 1 15647630951087865883
5460574 1 9223225247757500423

> <PUBCHEM_SHAPE_MULTIPOLES>
154.67
7.71
0.8
0.6
0
0
0
0
0.03
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
279.799

> <PUBCHEM_SHAPE_VOLUME>
95

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$