5368076
 OpenBabel05082101313D

 30 29  0  0  0  0  0  0  0  0999 V2000
    2.1574    1.1917    0.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0344   -0.1000   -0.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9021   -0.6544    1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -0.1378   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2568   -1.9781    0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109    1.1978    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4835   -1.8294   -0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4043    1.7499   -0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5907   -0.7861   -0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -1.0508   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8282    0.0356   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9732    2.3617    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4638   -0.8172    1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420    0.1007    1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6360   -0.8851   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3259    0.0169   -0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293   -2.7467    0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5895   -2.3222    1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1045    1.0766    1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7318    1.9367    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1329   -1.6136   -1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233   -2.7987   -0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2163    1.0528   -1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8326    1.9251   -1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8482    2.7004   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2935    0.2179   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1536   -2.0547    0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712    2.2509    1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    3.2133    0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130    2.5460   -0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5368076

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
54
28
4
19
51
13
20
39
31
24
1
17
53
29
3
8
12
38
18
33
37
11
45
14
5
16
25
52
30
26
9
41
15
49
21
35
36
23
7
22
27
10
43
6
34
50
46
32
44
48
40
42
47

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 -0.14
11 0.71
12 0.28
2 -0.57
26 0.15
27 0.15
7 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 8 hydrophobe
3 3 4 6 hydrophobe
3 5 7 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0051E90C0000001C

>  <PUBCHEM_MMFF94_ENERGY>
13.4484

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.31

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18413392050870680603
10608611 8 18339645645453134136
12006461 19 9511159868846893421
122479 349 18408323306530003999
12500047 106 18260269659140037258
13618510 140 18342462568426615985
14251710 61 8285937786363897848
14252887 29 12973890277731693170
15375462 189 12035736430780848022
15775835 57 18260551082671806539
17834072 32 18410859871250018109
18186145 218 18201167546451207587
20231682 184 18131065983625363455
20281407 28 8718828682525578911
20281475 54 9079121080705149055
20653085 51 18272092699252422007
20767249 271 18259981548665512677
21524375 3 18408886200897108119
22485316 2 8502654792399773591
23500284 214 18261683584286138211
351380 180 18337947905263937413
43658 37 18342727529749828689
548570 60 18334574599458607229
8050 44 18341333378833099105
83771 10 8862650309723799327

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
7.65
2.4
0.88
1.59
0.61
-0.03
5.57
0.6
0.08
-0.03
0.45
-0.11
0.88

>  <PUBCHEM_SHAPE_SELFOVERLAP>
434.589

>  <PUBCHEM_SHAPE_VOLUME>
148.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
