16590
 OpenBabel05082101303D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.4200    0.0121   -0.9397 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4212    0.0107    0.9362 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730    0.8991   -0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711    0.8973    0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991    0.1685    0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7994    0.1698   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2516   -1.0792    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2520   -1.0783   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215    0.9914   -1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539    1.9150   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187    0.9877    1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533    1.9141    0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487    0.6942    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0505    0.6980   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500   -1.5522    0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -1.6469   -0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8520   -1.5489   -0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483   -1.6486    0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  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
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16590

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
15
34
61
56
24
33
54
23
13
59
29
26
1
42
36
4
30
27
11
46
6
44
60
2
31
48
35
39
52
47
57
40
9
14
32
55
62
53
8
51
22
20
28
41
43
37
58
25
50
21
38
7
16
10
17
49
12
18
45
19
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.23
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.23
3 0.37
4 0.37
5 -0.29
6 -0.29
7 -0.3
8 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 7 hydrophobe
1 8 hydrophobe
3 1 3 5 hydrophobe
3 2 4 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
000040CE00000022

>  <PUBCHEM_MMFF94_ENERGY>
5.667

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.475

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16487536953059970817
12932741 1 15647345181149387308
12932764 1 18338529589548322629
14325111 11 18410575093263601988
14390081 3 11095880458320753262
177051 138 18273215296160440094
18342897 137 17313110773418779690
20201158 50 16950281784902716738
20211469 26 18272082782119720471
20651381 32 15140673670424263152
20653085 51 16660364800974504245
20715346 28 15792309200791885800
21061003 4 15698001842420353763
21293036 1 15140683587393025071
3248919 1 18410864256221184005
57812782 119 18410851066376643973

>  <PUBCHEM_SHAPE_MULTIPOLES>
172.34
6.01
1.12
1.03
0
0.13
0
1.57
0
0
0
0
-0.08
-0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
286.024

>  <PUBCHEM_SHAPE_VOLUME>
118.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
