11902
 OpenBabel05082101303D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.0488   -0.2305   -1.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574   -0.7897    0.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806    1.4449   -0.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790    0.1411    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2417    0.2417    1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241   -0.0893    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0244    0.3537   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3535   -0.3687   -0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1846   -0.7033    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826    0.5186    2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560   -0.1205    1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0240   -0.6647   -1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5553    0.0087    0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927   -0.4062   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979   -1.6911    0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11902

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.28
10 0.15
11 0.15
12 0.15
2 -0.43
3 -0.57
4 0.05
5 -0.15
6 -0.15
7 0.81
8 -0.01
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 acceptor
5 1 4 5 6 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
00002E7E00000004

>  <PUBCHEM_MMFF94_ENERGY>
17.3022

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15339112481149410187
12897270 3 14923952240661645458
12932741 1 17168141281950931517
14390081 3 7997965769474300054
15310529 11 18339926025482378453
20645464 45 16878499162923695256
21040471 1 16342882944346886209
23552423 10 17632028476188924511
29004967 10 18259987054692000560
369184 2 15913322468594410971
5084963 1 18273492373074548931

>  <PUBCHEM_SHAPE_MULTIPOLES>
167.61
4.21
0.97
0.92
1.83
0.01
-0.2
-0.19
0.96
-0.57
0.03
0.55
0.04
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
344.814

>  <PUBCHEM_SHAPE_VOLUME>
98.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
