69523
 OpenBabel05082101303D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -0.5345   -1.2822   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7185   -0.3942   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2421   -0.1755   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965    0.1735    1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972    0.1742   -1.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522    1.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6324    1.2886    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8709   -1.0779   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643    0.1744    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9024   -1.4774   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252    1.2654    1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590   -0.0920    1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344   -0.2333    2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356   -0.2320   -2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4598   -0.0913   -1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260    1.2662   -1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    1.9886    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0590    2.2871    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4754   -1.9788   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5429    0.2827    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
69523

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
17 0.15
18 0.15
19 0.15
2 0.14
20 0.15
3 0.17
6 -0.15
7 -0.15
8 0.16
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 4 5 hydrophobe
6 1 3 6 7 8 9 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>
2

>  <PUBCHEM_CONFORMER_ID>
00010F9300000002

>  <PUBCHEM_MMFF94_ENERGY>
19.6575

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18341604966673560809
12716758 59 18342460283514284566
12897270 3 18338811077636496532
12932741 1 17703791414016550476
12932764 1 17846500322288487022
15310529 11 16660364796399884037
16714656 1 18410864252131938669
16945 1 18410573989736562277
20645464 45 17917702509375728394
21040471 1 18266740181942479685
23552423 10 18186522077175725630
29004967 10 16415479341815793370
369184 2 18342161263596059539
5084963 1 18190744132985212642

>  <PUBCHEM_SHAPE_MULTIPOLES>
180.23
3.69
1.25
0.97
0.63
0.03
0
0.07
0
-0.63
0
0.87
0.07
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
363.529

>  <PUBCHEM_SHAPE_VOLUME>
106.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
