520420
 OpenBabel05082101313D

 20 19  0  0  0  0  0  0  0  0999 V2000
    1.0848   -1.5773    0.8462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -0.5818   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663    0.5358    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990   -0.5174   -1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1318    0.4519    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1002   -0.6166    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179    0.5380    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6795    1.7673   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859   -0.5143   -1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039   -1.5528   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867    1.5105   -0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0641    0.4895    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020    0.3490   -1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435   -1.3827   -1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487   -0.4962    1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3868    1.2659    1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7807    0.5320   -0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    0.3540    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615    2.5893    0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542    2.0309   -0.5967 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  9  1  0  0  0  0
  2 10  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  6  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
  7  8  2  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
M  END
>  <PUBCHEM_COMPOUND_CID>
520420

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
18 0.15
19 0.15
20 0.15
4 0.06
6 0.49
7 -0.14
8 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 5 hydrophobe
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
0007F0E40000001B

>  <PUBCHEM_MMFF94_ENERGY>
8.9379

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16298387980787333477
12932764 1 18260840246088194567
14390081 3 17704071819699521737
15775835 57 18200597015511627145
170605 34 18343309201069950381
20096714 4 18271520996039204164
20653085 51 17772204251815939416
21040471 1 16988836168546627863
24536 1 17774709901102140855
29004967 10 17168142308432265103
5084963 1 18193538181152461948

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
3.61
1.47
0.97
2.49
0.2
0.09
1.38
-0.77
-0.73
-0.09
0.02
-0.25
-0.42

>  <PUBCHEM_SHAPE_SELFOVERLAP>
288.36

>  <PUBCHEM_SHAPE_VOLUME>
101.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
