11160
  -OEChem-12171809323D

 20 19  0     0  0  0  0  0  0999 V2000
   -1.4523   -0.6872   -0.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071    1.5205    0.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460   -0.2021   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5212    0.2242   -1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979    0.8435    0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821   -1.5513    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122    0.4604   -0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6757   -0.6080    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5971   -0.3097   -0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2938   -0.5185   -1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316    1.1572   -1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275    0.9254    1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0357    0.5760    1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341    1.8298    0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079   -1.4875    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760   -2.3025   -0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943   -1.9169    0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379    0.1417    0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4700   -0.3717    1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666   -1.5835    0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11160

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
4 0.06
7 0.66
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
3 3 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>
00002B9800000001

> <PUBCHEM_MMFF94_ENERGY>
8.6366

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339637970457346105
14390081 3 12319740245834131195
18185500 45 18335143141095483471
20651381 22 17417242277111619527
20711978 78 18201149954006856590
21040471 1 17834404423104396885
23552333 60 17458918135606734765
23552423 10 18041007189159175287
24536 1 18189041032534256484
29004967 10 17967814985083797997
5084963 1 17968096391509999438

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
3.25
1.37
0.93
1.28
0.13
-0.1
0.53
0.83
-0.21
0.24
-0.2
-0.09
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
278.346

> <PUBCHEM_SHAPE_VOLUME>
98.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$