6306732
 OpenBabel05082101313D

 21 20  0  0  0  0  0  0  0  0999 V2000
    2.0149    0.4203   -0.5357 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2833    1.4624    0.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9808   -1.6462    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713   -0.9993    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614    0.2139   -0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1048   -0.6487    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -0.4393   -0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898    0.1560    0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544    1.4808   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966   -2.0704   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459   -2.4811    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7824   -1.0129    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832   -0.2727    1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0741   -1.1371    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840    1.2576   -0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624   -0.2907   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5618   -0.4513   -1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8734    0.6388    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2521    0.6970    1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0347   -0.8727    1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750    2.3664   -0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  2  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 17  1  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 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6306732

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
12 0.15
17 0.15
2 -0.57
21 0.06
3 0.14
4 -0.29
5 0.14
6 0.28
7 -0.29
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 8 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>
00603BAC0000002A

>  <PUBCHEM_MMFF94_ENERGY>
19.1973

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16660650682592922151
15775835 57 18341334486992722733
18185500 45 18342448210387576302
21040471 1 18120649386409675324
23235685 24 18408602599684511700
29004967 10 18261952938311452883
5084963 1 18188197827390751823

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
3.56
1.57
0.87
1.8
0.14
0.02
0.2
-0.26
-0.8
-0.12
0.31
0.03
-0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
322.51

>  <PUBCHEM_SHAPE_VOLUME>
107

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
