5362819
 OpenBabel05082101313D

 21 20  0  0  0  0  0  0  0  0999 V2000
    2.5423   -0.3064   -0.6319 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    0.9420    0.9441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804    0.2768   -0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2494   -0.7237   -0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223   -0.4251    0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600   -0.8710    0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0376    0.6592   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4363    0.0868    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604    0.3614   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0071    1.1891   -0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5160   -0.3757   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5912   -1.7297   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -0.2458   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765   -0.5878    1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4457   -1.3787    1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6587   -0.2252   -0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1524    1.3351    0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4248    1.1696   -1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0104    0.1755    0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712    1.4349   -0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5589   -0.0425   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5362819

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
8
28
20
32
33
10
5
26
31
18
4
30
21
2
27
14
9
3
23
16
34
25
11
12
22
17
29
24
15
19
13
6
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
14 0.15
15 0.15
2 -0.57
3 0.14
4 0.2
5 -0.29
6 -0.29
8 0.66
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 7 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>
0051D48300000008

>  <PUBCHEM_MMFF94_ENERGY>
6.5178

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17418094316981752942
12897270 3 17632572751946165807
12932764 1 18410854403767037611
14325111 11 17894914026962351139
14390081 3 18335414652201455617
14993402 34 16630530648145102228
15775835 57 17022619767248502565
20211469 26 9871747983903607533
20651381 32 18342462517240221886
20653085 51 18343017839352681609
21119208 17 16774076259096114677
21293036 1 17917993884009398095
23235685 24 17967247585760555525
23402655 69 17988922224288314733

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
6.5
0.95
0.87
0.38
0.12
0.11
-2.44
-0.19
0.46
0.02
-0.26
-0.02
0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
318.377

>  <PUBCHEM_SHAPE_VOLUME>
110.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
