87885
  -OEChem-05112408453D

 20 19  0     0  0  0  0  0  0999 V2000
    3.5804    0.7201    0.0075 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0214    0.2083   -0.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0790   -1.8116    0.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603    0.2697    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908    1.1461   -1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928   -0.6443    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640    1.1775    1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899   -0.5866    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750   -0.4793   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3248    0.5316   -2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3160    1.7307   -1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5518    1.8508   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6062   -1.2990   -0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5202   -0.0606    0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070   -1.2871    0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239    1.8810    1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2875    1.7645    1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837    0.5855    2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3703   -1.1038    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772   -1.0798   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  4  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 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
87885

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.29
2 -0.43
3 -0.57
4 0.06
8 0.66
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
4 4 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0001574D00000001

> <PUBCHEM_MMFF94_ENERGY>
15.937

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18041285348816674802
13024252 1 14779260934214971041
14325111 11 18410575063515348518
14390081 3 18131350821682883336
18342897 96 17703231698063110256
20645464 45 18342178864910154086
20653085 51 18044370530751343669
21028194 46 18408885127149678062
23235685 24 18272931626497431256
23552423 10 18127135177784737502
24536 1 17841701912106337763
3248919 1 18059569136291231278
369184 2 17603863390563380440
5084963 1 18334295353237347298

> <PUBCHEM_SHAPE_MULTIPOLES>
175.35
4.39
1.38
0.97
4.35
0.22
0.01
-0.74
0.01
-0.31
-0.02
-0.5
-0.43
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
319.25

> <PUBCHEM_SHAPE_VOLUME>
115

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$