68960
 OpenBabel05082101303D

 16 15  0  0  0  0  0  0  0  0999 V2000
    3.0851    0.4599   -0.5718 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601   -0.6061    0.6811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5017   -0.0146    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959   -0.8479   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1977    1.4841    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480   -0.3216   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7981   -0.1537    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7288   -0.2833    1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5511   -1.9131   -0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839   -0.6513   -1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952    1.8124   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817    2.0622    0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3988    1.7427    0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950   -0.0589   -1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121    0.2410   -0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9953   -1.3871   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
68960

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.27
2 -0.55
4 0.25
7 0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
3 3 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
00010D6000000003

>  <PUBCHEM_MMFF94_ENERGY>
5.6124

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.228

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18343580754592910726
14390081 3 18335421274772130612
15310529 11 17489871509890309100
16714656 1 18202282523992368519
20096714 4 18334860467938629970
21293036 1 18338794619295431391
23552423 10 18194401087169002567
5460574 1 9295290547056564602

>  <PUBCHEM_SHAPE_MULTIPOLES>
142.93
4.42
1.13
0.79
1.77
0.38
-0.04
0.39
-1.15
-0.33
0.05
0.06
-0.02
-0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
249.496

>  <PUBCHEM_SHAPE_VOLUME>
95.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
