3728
 OpenBabel05082101303D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.2829   -3.6768    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0359    0.3822    0.0007 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4543    2.3354   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    1.7928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506   -0.5734   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285    0.7725   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0398    1.0297   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1943   -1.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278   -0.8330    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794   -0.0041   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5565   -1.3275   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0356    0.2162    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277    1.4994    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410   -1.8358    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901   -2.1307   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040    0.0344    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.3593    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4270    2.3479   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3728

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.08
10 0.08
11 -0.15
12 -0.15
13 0.16
14 0.15
15 0.15
16 0.15
17 0.15
18 0.45
2 -0.08
3 -0.53
4 -0.62
6 0.31
7 0.08
8 0.08
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 hydrophobe
1 3 donor
1 4 acceptor
6 4 5 6 9 12 13 rings
6 5 6 7 8 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00000E9000000001

>  <PUBCHEM_MMFF94_ENERGY>
40.1215

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.477

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410571751916533783
10967382 1 18410573959540104295
11471102 20 18410288078306652333
12423570 1 11640770452187969589
13140716 1 18410854399556382043
13380535 76 18409448089814187803
14251717 144 18411976949694500231
15309172 13 18411428327419643147
15442244 35 17692251838031230089
16945 1 18338234860487061895
193761 8 17834394519041382085
19591789 44 18338520849659549667
20645476 183 17897461689919517406
20645477 70 18263636278572740343
21501502 16 18122058964595666190
2334 1 18194402418798547523
23402539 116 18271232915239216678
23402655 69 18341037537966341173
23419403 2 15664982228306389265
23463225 33 18263077721779993130
23526114 1 17834677097830384951
23552423 10 18122066398999712111
241688 4 17257933689270564915
25 1 18335978692944707991
2748010 2 18265903629819471503
3071541 250 17907585722500493567
43471831 8 18337107848041524810
528886 8 18411414046584714625
54173680 148 18049724319614010050
7364860 26 18196088837554568483
81228 2 17689424306093492427

>  <PUBCHEM_SHAPE_MULTIPOLES>
280.55
4.8
3.33
0.66
3.49
3.23
0
-1.88
0
-1.27
0
0.08
0.11
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
569.898

>  <PUBCHEM_SHAPE_VOLUME>
169.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
