904
 OpenBabel05082101303D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.2403   -0.0034    1.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735    0.0011   -0.6920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850    0.0007   -0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644    1.2083   -0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8639   -1.2075   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228    1.2078    0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2223   -1.2082    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9017   -0.0005    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672    0.0006    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5792    0.0013   -0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3455    2.1560   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447   -2.1547   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3738    0.0005   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519    2.1480    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510   -2.1490    0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9594   -0.0010    0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621   -0.9071   -1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4088    0.0328    0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    0.8787   -1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
904

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.06
11 0.15
12 0.15
13 0.37
14 0.15
15 0.15
16 0.15
2 -0.55
3 0.12
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0000038800000002

>  <PUBCHEM_MMFF94_ENERGY>
45.2138

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342453776849743337
11062470 55 15647053767749988821
12932764 1 17603862304095046644
13024252 1 15068623786179692021
14325111 11 18411422773942442308
15310529 11 16153419549912852167
16945 1 18410854360996316247
20645464 45 17846780702048413726
20653085 51 15554447375231062873
20871998 184 18200319938871513191
21040471 1 18266748978378380445
23552423 10 17825392044298321645
369184 2 18411693288199517235
5084963 1 18131638893212239856
75552 356 18408889559244678183

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.94
5.07
1.21
0.86
3.21
0
0.18
0
0.23
-0.92
-0.04
0.46
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
398.012

>  <PUBCHEM_SHAPE_VOLUME>
112.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
