5365891
 OpenBabel05082101313D

 23 22  0  0  0  0  0  0  0  0999 V2000
   -0.1805   -0.0330   -1.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996    0.8174    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3559   -0.6462    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776    1.2387    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7819   -1.0583    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746    0.4412   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6759    0.2721    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800   -0.4134   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0041   -0.6185    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712    0.9716   -1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096    1.4593    0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784   -0.8031    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6728   -1.3102   -0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5335    1.1171    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305    2.2965    0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042   -0.4493    0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850   -0.9463   -0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457   -2.1065    0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808    0.7239    1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636   -0.8603   -1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0544   -0.1459    1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1962   -1.6886    0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7994   -0.1962   -0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5365891

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
19 0.15
20 0.15
4 0.06
6 0.49
7 -0.14
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 5 hydrophobe
1 9 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>
5

>  <PUBCHEM_CONFORMER_ID>
0051E08300000002

>  <PUBCHEM_MMFF94_ENERGY>
3.5587

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15697721510168655025
124424 183 18342454820954317545
12897270 3 15213022626675143608
12932764 1 18129940195256048189
14252887 29 18131075909368961898
14390081 3 11599732774430471635
177051 138 18342176691361439555
20201158 50 18186520977716891250
20281407 28 17967811630651107954
20645477 70 18408878555718184263
20871998 22 18058457512882125998
21119208 17 13262397748051749314
21293036 1 14201402689663352899
22485316 2 18259979362379388050
23402539 116 17988915640599400077

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
6.45
1.13
0.88
1.42
0.09
0.2
-3.07
-1.09
-0.63
-0.12
0.11
0
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
326.586

>  <PUBCHEM_SHAPE_VOLUME>
114.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
