228588
  -OEChem-10261506473D

 20 20  0     0  0  0  0  0  0999 V2000
    1.1488   -1.1116   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863    1.8317    0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468   -0.4374    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9602    0.1453   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4656    0.6416    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0147   -0.9493    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425    0.2083    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0691    0.9388    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123   -0.0177    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -1.2497   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139   -1.0525    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991   -1.0700   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0997    0.7582   -0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1042    0.8073    0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9196   -1.6098   -0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0172   -0.5104   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9234   -1.5565    0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1652    2.0150    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1768    0.1675    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667   -2.2661   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
228588

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
22
4
7
23
13
8
17
14
20
25
18
10
11
16
12
24
19
9
21
15
26
5
6
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.28
10 -0.01
18 0.15
19 0.15
2 -0.57
20 0.15
3 0.06
5 0.59
7 0.05
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00037CEC00000001

> <PUBCHEM_MMFF94_ENERGY>
5.753

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18272373100555529655
11062470 55 17095241436257370469
12032990 46 18410017641132297507
12897270 3 18408604747073116780
12932764 1 17346306107566628333
14252887 29 18130238124242011167
14325111 11 18410573981120266917
20201158 50 18260830410149239915
20281407 28 18411983555037612395
20645477 70 18410849933075555511
20871998 22 18200322017371699886
22485316 2 18411132554755364143
23402655 69 18410287013138880389
23552423 10 18187650145850745874
581208 293 18411695530035406122

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
5.9
1.37
0.6
3.99
0.19
0
-1.82
0
-0.16
0
0
-0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
393.953

> <PUBCHEM_SHAPE_VOLUME>
114.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
