92780
  -OEChem-10261508463D

 24 24  0     1  0  0  0  0  0999 V2000
   -3.3958    0.0400    0.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258   -0.0300   -0.3454 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0848    0.0416    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -1.2747    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4777   -1.2672   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0691    1.2271   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8677   -1.2497    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792    1.2455   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839    0.0080    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3913    1.2594    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8840   -0.1080   -1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    0.1631    1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413   -1.3268    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344   -2.1907   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0159   -2.1169    0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175   -1.3524   -1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301    2.1900   -0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273   -1.5080   -0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934   -1.1476    0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297   -2.0939    0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9023    1.2906   -1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178    1.1897    0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4893    2.1933    0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9190    2.1911    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  2  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92780

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 -0.14
17 0.15
2 0.14
24 0.15
5 0.06
6 -0.29
9 0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 3 7 8 hydrophobe
6 2 4 5 6 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_CONFORMER_ID>
00016A6C00000002

> <PUBCHEM_MMFF94_ENERGY>
14.2907

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18409452483655123001
10857977 72 18410284839500410593
12032990 46 18409174298560369403
12932764 1 17632291315297113162
14325111 11 18410575076136623241
15775835 57 18341617044116458680
16945 1 18413384341177582932
19973954 147 18411982421229744520
20871998 184 18058454377313653831
21040471 1 18412545379456413988
23235685 24 18412260657579470477
23402655 69 18196071272177630173
23463225 33 18409448042495584006
23552423 10 18334011700918127798
2748010 2 17619626878344002206
29004967 10 15791725313062553756
369184 2 18410852165909351265
5084963 1 18271241617043405288
7364860 26 18343301470819647692

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
4.56
1.58
0.66
0.21
0.03
0.01
-0.03
-0.29
0.37
0.04
0.03
0.01
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
395.902

> <PUBCHEM_SHAPE_VOLUME>
119.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
