5463946
  -OEChem-10261506233D

 23 22  0     0  0  0  0  0  0999 V2000
    1.3924    2.3688   -0.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806    0.0001   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1250    0.0599    0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6335    0.0415    0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134   -0.0128    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7853   -0.0592   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8915   -1.1300   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886    1.2707   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386   -2.5391   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094    0.8416   -0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113   -0.9185   -0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969    0.9767    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195   -0.7590    1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262    0.9736    1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7035   -0.7853    1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7630    0.7700   -1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7401   -0.9980   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7425   -0.0260    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8663   -1.0484   -0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790    1.1855   -0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502   -3.0771   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280   -2.6120    0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224   -3.0471    0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5463946

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
12
31
30
9
29
17
14
22
6
24
13
32
23
15
26
11
3
28
25
27
16
20
19
10
18
21
7
2
5
8
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
19 0.15
20 0.06
3 0.14
5 -0.12
7 -0.29
8 0.5
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 6 hydrophobe
1 9 hydrophobe
4 2 3 4 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00535F8A00000001

> <PUBCHEM_MMFF94_ENERGY>
0.9423

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18337673134715273716
12897270 3 18338520849590419229
12932741 1 17749116590786409475
14390081 3 17749381590400655645
15477762 27 18411979126889790199
20201158 50 18334859385554494171
20645477 70 18412259520099277407
20653091 64 18271530797059693210
20711978 78 18336814334297513269
20711985 344 17400928496567622298
20871998 22 18054229826022380158
21040471 1 17978795936881455040
23552333 60 18060422399826241258
23552423 10 18341895182177906347
29004967 10 18337393721264966330
3248919 1 18411131446716943179

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
4.62
2.13
0.75
5.71
0.12
0.04
0.43
-0.72
-2.36
-0.12
0.18
0.01
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
326.699

> <PUBCHEM_SHAPE_VOLUME>
114.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
