31260
 OpenBabel05082101303D

 18 17  0  0  0  0  0  0  0  0999 V2000
   -1.6750   -0.7140    0.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145    0.0578   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982    0.7058   -0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5073    0.7461    0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -1.4440   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152    0.6483    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7591    0.2060   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6291    0.1956   -1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153    1.7533   -1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174    0.3994    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8747    0.5306    1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559    1.8321    0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4207   -1.6814    0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8606   -1.9075   -0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2928   -1.9306   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1673    1.1919    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3290    1.0836   -0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971   -0.7230    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31260

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
18 0.4
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
3 2 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
00007A1C00000003

>  <PUBCHEM_MMFF94_ENERGY>
7.759

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 12607404360411974933
16714656 1 18118415157418097948
20096714 4 16486969639340850456
21040471 1 18339085989676344806
24536 1 18186801348744276493
29004967 10 17915177906187827278
5943 1 9539246205751030412

>  <PUBCHEM_SHAPE_MULTIPOLES>
117.61
2.03
1.28
0.93
0.43
0.36
-0.05
-0.05
0.44
-0.28
0.07
-0.06
-0.15
0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
204.234

>  <PUBCHEM_SHAPE_VOLUME>
78.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
