103404
 OpenBabel05082101313D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.0464    0.4462   -0.5993 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843   -0.6279   -0.9091 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729    0.4360    0.8706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9294    1.3269   -0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3120    0.5714   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1982   -0.1371    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3980   -1.0603    0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    1.0939    0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6177   -1.2858   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453   -0.7633    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1023    2.1642    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8554    1.7346   -1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307   -0.7331    0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3565    0.6513    1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5539   -1.5171    1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3031   -0.5120    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2632   -1.8546   -0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1115    2.0571    1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566   -2.2496   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557   -1.2927    0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
103404

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.56
10 0.16
18 0.15
19 0.15
2 -0.62
20 0.15
3 -0.62
4 0.42
5 0.17
6 0.28
8 0.16
9 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
6 2 3 5 8 9 10 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>
1

>  <PUBCHEM_CONFORMER_ID>
000193EC00000005

>  <PUBCHEM_MMFF94_ENERGY>
25.3176

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.306

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18335414668869660857
12897270 3 11746940905800185035
14390081 3 10735879452434724739
15775835 57 14908181953879495691
20201158 50 18409165489598191691
20711985 344 17458621156257229581
230 275 11239727318525931019
29004967 10 18271520893039142712

>  <PUBCHEM_SHAPE_MULTIPOLES>
189.96
4.43
1.38
0.98
2.58
0.02
-0.01
-1.7
-1.25
-0.01
0.1
-0.05
0.01
0.62

>  <PUBCHEM_SHAPE_SELFOVERLAP>
380.388

>  <PUBCHEM_SHAPE_VOLUME>
112

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
