19310
  -OEChem-04162404053D

 11 10  0     0  0  0  0  0  0999 V2000
   -1.3794   -0.8728    0.1599 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792    0.8726    0.1601 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.0002   -1.0871 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5733    0.4677    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736   -0.4677    0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0999    1.3322    0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3800    0.1204    1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091    0.7595   -0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802   -0.1203    1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095   -0.7590   -0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1004   -1.3325    0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19310

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
15
4
14
13
8
3
6
7
12
2
11
9
10
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.23
2 -0.23
4 0.23
5 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 4 hydrophobe
1 5 hydrophobe

> <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>
00004B6E00000001

> <PUBCHEM_MMFF94_ENERGY>
-12.5932

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 15697728093873504509
14390081 3 15051741862997935683
16714656 1 16443059482791561898
20096714 4 16845298296899809772
20651381 17 17561076982469529317
23552449 1 12821860920865265324
29004967 10 15502372356903033932
5460574 1 9223237346680373296

> <PUBCHEM_SHAPE_MULTIPOLES>
114.45
3.86
1.07
0.98
0
0
0.26
0
-1.11
0
-0.09
0
0
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
157.866

> <PUBCHEM_SHAPE_VOLUME>
91.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$