11952
 OpenBabel05082101303D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.7521   -1.6894    0.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8948    1.2825    0.3572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0465   -0.2386   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3631   -0.5947   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812    0.3853   -0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4257    1.1001    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0193   -1.2359   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7778    1.4414    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714   -0.8947   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7506    0.4440    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    0.9518   -1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964   -0.1971   -1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992    1.9049    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -2.2841   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737    2.4835    0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291   -1.6710   -0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8034    0.7097    0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5830    1.9096   -0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3950    0.7412    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11952

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
2
4
3
7
9
6
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 -0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.36
19 0.36
2 -0.99
3 0.09
4 0.42
5 0.33
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 cation
1 2 donor
6 3 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
00002EB000000002

>  <PUBCHEM_MMFF94_ENERGY>
25.9246

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18338793545490362329
12524768 44 18341340989425373007
12897270 3 18412267250338361292
12932764 1 18335710390247578701
14325111 11 18410576145815562565
14390081 3 18413389847389122284
15775835 57 18337682922729658204
16945 1 18335425719989305613
193761 8 14663579756693969271
19973954 147 18339926995881197768
20871998 184 18058738042892503519
21040471 1 18267867185777145759
23552423 10 18261674770523025907
2748010 2 18337394837950954703
29004967 10 16008755688407601343
3248919 1 17418093157287835557
369184 2 18334857190926055771
5084963 1 17678185896955371119
6333449 129 18343018934316199445
7364860 26 18270680857829662670
8030462 33 18335707126046190071

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.94
4.14
1.62
0.67
0.94
0.06
0.04
-0.72
0.02
0.07
-0.14
0.13
-0.01
-0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
401.321

>  <PUBCHEM_SHAPE_VOLUME>
112.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
