9989254
  -OEChem-05092420213D

 20 19  0     1  0  0  0  0  0999 V2000
    1.3063   -0.9991    1.1440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375    1.5484    0.5073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828    1.0121   -0.3953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8940   -0.6173    0.1890 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5022   -0.0203    0.4831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8522    0.4414   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403   -1.8096   -0.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327    0.4443   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999   -0.9784    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220    0.8213    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590    0.0264   -0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5314    0.8088   -1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8286   -2.2758   -0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360   -1.5117   -1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1448   -2.5757   -0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6708    1.2064   -1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577   -0.3943   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8424   -1.2587    1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2506    1.2129    1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9274    1.2960   -1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  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  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9989254

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
18 0.4
19 0.4
2 -0.68
20 0.4
3 -0.68
5 0.28
6 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00986C8600000001

> <PUBCHEM_MMFF94_ENERGY>
13.6526

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.53

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18202288026109147254
137420 1 12262849697399688591
16714656 1 18199759213679158151
18185500 45 18189041148292606135
20096714 4 18260833674150084005
20653085 51 18194429820790200980
21040471 1 18201431424767474043
23552449 1 18055638575052517764
24536 1 18342166748343253415
29004967 10 14907081420270964630
5084963 1 18117822340246171875
5943 1 17899940985497711115

> <PUBCHEM_SHAPE_MULTIPOLES>
147.03
2.68
1.58
0.97
0.83
0.25
-0.06
-1.08
0.27
-0.68
0.07
0.21
0.17
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
264.953

> <PUBCHEM_SHAPE_VOLUME>
95.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$