62539
 OpenBabel05082101303D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0584   -1.6185    0.5802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584    1.6183    0.5802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780   -0.5874   -0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779    0.5876   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192   -0.6316    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193    0.6315    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864    0.4523    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6863   -0.4521    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2308   -1.5799   -0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458   -0.3940   -1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307    1.5800   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457    0.3944   -1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7179    0.3016   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676    0.3876    1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3982    1.4669   -0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6676   -0.3876    1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179   -0.3015   -0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982   -1.4668   -0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  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  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  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
  8 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62539

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
2 -0.57
3 0.06
4 0.06
5 0.51
6 0.51

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 7 hydrophobe
1 8 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>
7

>  <PUBCHEM_CONFORMER_ID>
0000F44B00000015

>  <PUBCHEM_MMFF94_ENERGY>
8.9359

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 14979958068698226431
15310529 11 16081082684538209198
16714656 1 18272371940655844877
21040471 1 18262514926197292591
22082395 3 18335424573090690660
23552423 10 18261394489747449870
24536 1 17611172046174472501
29004967 10 15841555188565196494
5084963 1 17968366974481289631

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
3.43
1.35
0.76
0
0
-0.05
0
-0.4
0
0.26
0
0
-0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
282.651

>  <PUBCHEM_SHAPE_VOLUME>
96.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
