20055523
 OpenBabel05082101323D

 29 30  0  0  1  0  0  0  0  0999 V2000
    2.6196   -0.6613    0.8660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790   -0.3407   -0.3997 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2616   -0.2456    0.7562 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3959   -1.5636    0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255    0.1274    0.2259 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0821   -0.0407   -1.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313    0.2708   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596   -0.2122   -1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293    1.6048    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762    1.6743    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952   -0.6131    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    0.2119    1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2099   -2.3505   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502   -1.9575    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0955    0.9900   -1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989   -0.7134   -2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4601    0.3701   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673   -1.2525   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182    0.4126   -1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453    1.8273    1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    1.8665    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882    2.2587   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766    1.6460    1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2757    2.3211   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9639    2.1463    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7213   -0.6651    1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0622   -1.6260    0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051   -0.1876    0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4724   -0.4659    0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  1  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  1  1  1  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  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
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20055523

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
4
2
8
6
3
10
7
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
12 0.1
13 0.1
14 0.1
2 -0.19
29 0.4
3 -0.19
4 -0.2
5 0.38
6 0.09
7 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 7 10 11 hydrophobe
6 2 3 4 5 6 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
013205E300000004

>  <PUBCHEM_MMFF94_ENERGY>
35.8832

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18338806722908871379
12423570 1 11015191680772134838
13024252 1 12325333448399018756
137420 1 11665229543909714254
13839132 238 18342185435756696237
14993402 34 17022910068056179959
15775835 57 18260556580177483665
16945 1 18202843253352726383
19973954 147 18202008698384372385
20653085 51 17703520933992736792
21040471 1 18187373129097736679
23211744 41 18202562886625244983
23552423 10 10880004557194713909
29004967 10 16630815395559909527
369184 2 18337663213171956339
5084963 1 17530682095684069907

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.54
1.43
1.22
0.91
0.48
0.43
0.43
-0.76
0.15
-0.28
-0.37
-0.18
0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
454.174

>  <PUBCHEM_SHAPE_VOLUME>
131.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
