40380
 OpenBabel05082101303D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.3458    1.6041    0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924    0.3108   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -0.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094   -0.1097   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8718   -0.6200   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024    0.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366   -2.0516    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3680    1.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7804   -1.4543    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805   -1.4543   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284    0.7878   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8307   -0.4263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284    0.7877    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3234   -2.1835   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371   -2.5518   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8378   -2.5512    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9782    2.4089    0.0001 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  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
40380

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.08
17 0.15
2 -0.57
3 0.18
4 -0.14
5 0.05
7 0.18
8 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00009DBC00000003

>  <PUBCHEM_MMFF94_ENERGY>
7.9078

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18268980063559418562
16714656 1 18338519642482998004
18185500 45 18334576862631844566
20871998 184 18272655683333473294
21040471 1 18266741277222391712
23552423 10 18044375165210830100
23552449 1 18411980295157428112
241688 4 15239752466994555377
2748010 2 18121786023497433197
29004967 10 18342742952776714266
369184 2 16081089264354331544
5084963 1 17769927987599166610

>  <PUBCHEM_SHAPE_MULTIPOLES>
163.5
2.95
1.96
0.62
2.02
0.12
0
0.26
0
-0.89
0
0.02
-0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
314.121

>  <PUBCHEM_SHAPE_VOLUME>
102.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
