65285
 OpenBabel05082101303D

 20 19  0  0  1  0  0  0  0  0999 V2000
   -1.5938   -0.9161    0.7030 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125    1.6282    0.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7863    0.4542    0.3731 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2324   -0.9617   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851    1.4917   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480   -1.1135   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314    0.5796    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5141   -1.1625   -0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024    0.6743    1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817   -1.7038    0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374   -1.2429   -1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264    1.2764   -1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161    2.4981   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.5360   -0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0157   -2.1679   -0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916   -0.7653    0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026   -0.5643   -0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2028   -0.3302   -0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916   -2.0881   -0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8266   -1.2368   -1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  1  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  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
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
65285

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.37
2 -0.57
3 0.06
7 0.65
8 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 5 hydrophobe
1 6 hydrophobe
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0000FF0500000016

>  <PUBCHEM_MMFF94_ENERGY>
14.46

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18191593162020169725
14128692 85 18343026596717216566
14390081 3 11241978095979261222
16714656 1 17902520281031326320
18185500 45 18190465952322472578
20653085 51 15502375616899353815
20711978 1 18410009952871565478
21040471 1 17832990451219479800
23552333 60 18129670831933917259
23552423 10 18334016111522356795
24536 1 18114463447865790337
29004967 10 18119815960911900675

>  <PUBCHEM_SHAPE_MULTIPOLES>
162.62
3.5
1.76
0.85
0.01
0.42
0.04
-1.61
0.61
-0.27
0.15
0.31
-0.09
-0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
283.048

>  <PUBCHEM_SHAPE_VOLUME>
109.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
