26808
 OpenBabel05082101303D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.6518   -1.0903   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489    1.5658    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603   -0.7817   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1027    0.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5055   -0.0475   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6150   -1.9261    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5566    0.8507    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632    1.2572   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631   -0.3510    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465   -1.9046    0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471   -1.9044   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0776   -2.8808   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0450    0.4494    0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106    1.9353    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0451    0.4492   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431    2.1009    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4405    0.0702   -0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4390    0.0675    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395   -1.4317   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
26808

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
16 0.15
2 -0.62
3 0.17
4 0.17
5 0.17
6 0.14
7 0.14
8 0.16
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 1 2 3 4 5 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>
000068B800000001

>  <PUBCHEM_MMFF94_ENERGY>
21.1355

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

>  <PUBCHEM_SHAPE_FINGERPRINT>
15310529 11 16660644003586441500
16714656 1 18337956688318992460
16945 1 18410575046087630948
18185500 45 18407757040782754354
193761 8 18122625221515909637
20871998 184 18201440315191807334
21040471 1 18338517434848741313
23235685 24 18340200782819040773
23402655 69 17978772534122274117
23552423 10 18188209939266968278
2748010 2 18267301113245506212
29004967 10 18188781539021026649
5084963 1 18200599235988282395

>  <PUBCHEM_SHAPE_MULTIPOLES>
175.25
3.34
1.75
0.6
1.05
0.28
0
0.16
0
-0.74
0
0
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
356.917

>  <PUBCHEM_SHAPE_VOLUME>
102.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
