5352793
  -OEChem-10012102213D

 19 18  0     0  0  0  0  0  0999 V2000
   -1.7787   -1.6701   -0.3487 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861   -1.7168   -0.4731 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135   -2.2822    0.6858 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991    0.9226   -0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503    0.6468   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730    2.3056    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226    2.0177    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641   -0.0827    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7694   -0.1410    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347    0.7606   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015    0.3048   -1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1198    3.0176   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7315    2.5821    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3144    2.4000    1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0415    2.0686    0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297    2.7516   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313    2.3012    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6349    0.0980    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1388    0.2286    0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5352793

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
50
40
26
10
33
21
39
12
3
44
2
48
46
17
43
47
13
32
23
9
41
38
24
34
4
28
45
22
15
35
5
6
29
30
37
8
36
49
16
14
25
7
27
42
31
11
19
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.1
10 0.15
11 0.15
18 0.15
19 0.15
2 -0.1
4 -0.29
5 -0.29
6 0.14
7 0.14
8 -0.05
9 -0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 6 hydrophobe
1 7 hydrophobe
5 1 2 3 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051AD5900000001

> <PUBCHEM_MMFF94_ENERGY>
-14.9636

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17040643257966626727
10149128 76 18411136918009418822
13618510 140 18409448050895751092
13839132 238 18409736179014206254
15775835 57 18337115557575990109
18342897 96 18412542136861841151
20304884 271 18411983541968133027
20605781 55 18409727365535319928
20606313 2 17473539149628661727
20653085 51 18341059510138240931
20671657 1 18265895748427921798
21524375 3 18335417941624535183
305870 269 18187921755578163434
66348 1 17833553396835670701
8050 44 18335695005901785765

> <PUBCHEM_SHAPE_MULTIPOLES>
196.76
5.19
3.11
0.79
1.1
0.25
0.01
4
-0.25
-0.47
0.28
-0.01
-0.2
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
321.877

> <PUBCHEM_SHAPE_VOLUME>
134.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$