6437044
 OpenBabel05082101313D

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.2650   -1.0992   -0.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609   -1.3291    1.4259 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3021    0.1505   -0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5491   -0.8734    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    0.4303   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413    0.2377   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8061   -0.8126    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7137   -0.1995   -1.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305    1.5112   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485    1.9841    0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956   -0.2246   -1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371    1.0808   -0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822   -1.8305    0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4722   -0.5590    1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2854   -0.4840   -0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105    1.1545   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    0.8441    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411    0.6558   -1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2801   -0.7813   -2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491   -0.8228   -0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071    2.3029   -0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135    2.5310    0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260    1.2022    1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850    2.6875    1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  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 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  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
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6437044

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 0.14
2 -0.57
21 0.15
4 0.28
6 -0.12
7 0.71
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 2 acceptor
1 5 hydrophobe
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
006238B40000001E

>  <PUBCHEM_MMFF94_ENERGY>
23.3104

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 18199754819642972680
12423570 1 17118578811291674459
12897270 3 17988633077998522446
13024252 1 12324244991995937741
14128692 85 16987420105081216143
14390081 3 18411139113059447582
15775835 57 18191309282162745996
18342897 96 18267590091493426149
20201158 50 18412259562568570932
20653085 51 17770515135313937482
22802520 49 17842024120695152958
23211744 25 18263624239425708765
23552423 10 18051970320915923215
369184 2 15864075394294159572
5084963 1 18044925788502564846
59915604 170 18338784680704224085

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.28
1.66
1.1
3.69
0.75
0.12
0.22
-1.46
-0.43
0.5
-0.49
-0.18
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
360.61

>  <PUBCHEM_SHAPE_VOLUME>
122.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
