5352972
 OpenBabel05082101313D

 21 20  0  0  0  0  0  0  0  0999 V2000
   -2.2168   -0.8194    0.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0055    1.3449   -0.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1915   -0.5367   -0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783    0.8127   -0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716   -1.0033   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0648    0.7274    1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0566   -0.1763    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511   -0.6424    1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5894    0.2931   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713   -0.4750   -2.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863   -1.2820   -0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9599    1.6208   -0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735    1.0907   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -2.0779   -0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5546    1.6591    1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2100    0.5875    1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747   -0.0879    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378    0.9000    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676   -1.6045    1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352    0.0719    1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6146    0.0425   -1.6632 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  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  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 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 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>
5352972

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
41
57
40
33
12
45
34
61
30
16
53
8
37
35
48
55
59
4
13
11
56
20
47
49
24
22
52
39
23
43
27
62
42
44
17
60
14
38
19
58
25
10
3
54
6
7
21
50
51
31
2
5
28
36
29
46
26
15
32
9
18

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
14 0.15
18 0.15
2 -0.57
21 0.06
3 0.14
5 -0.29
7 -0.29
8 0.42
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 6 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>
0051AE0C00000039

>  <PUBCHEM_MMFF94_ENERGY>
19.7502

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 18114461253179726076
12897270 3 17274827960430289710
12932741 1 18270978902510516070
12932764 1 18342188772925270494
14390081 3 18409167701363703373
15310529 11 18059853952699841911
177051 138 11025809690695595385
17834069 15 16516227562357059564
18342897 55 16845286163701575164
20653085 51 18198353866183601449
21293036 1 16773789329315564399
230 275 18114181899969490132
23552423 10 15122690015195779670
305870 269 17313936407914373403
3248919 1 17458065992620618738
528716 315 14836123324622469836

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
5.35
1.16
1.04
0.65
0.12
-0.11
1.94
0.35
0.11
0.04
-0.34
-0.02
0.56

>  <PUBCHEM_SHAPE_SELFOVERLAP>
317.799

>  <PUBCHEM_SHAPE_VOLUME>
109.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
