17933682
  -OEChem-05092408013D

 21 22  0     1  0  0  0  0  0999 V2000
   -3.4823    0.8259    0.0161 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414    0.3293   -0.1483 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3932    0.1670    0.3717 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4471    1.2938   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449   -1.1560   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238    0.5954   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927   -0.7947   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1398    1.1614   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984   -1.6469   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460    0.3093    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766   -1.0845    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361    0.1753    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473    1.6096   -1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4980    2.1576    0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0006   -1.9788    0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158   -1.4204   -1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736    2.2375   -0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702   -2.7239   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371   -0.4203    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400    1.2016    0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9501   -1.7306    0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17933682

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.19
10 0.19
11 -0.15
17 0.15
18 0.15
19 0.36
2 -0.99
20 0.36
21 0.15
3 0.27
4 0.14
5 0.14
6 -0.14
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 cation
1 2 donor
5 3 4 5 6 7 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0111A57200000001

> <PUBCHEM_MMFF94_ENERGY>
20.8664

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.381

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17168130265528680804
13024252 1 14779541296826826511
13380535 76 18411980251970774639
14325111 11 18411136939415767952
15775835 57 18335140877541963512
16945 1 18410570690922084616
193761 8 17762055845111026181
20201158 50 18342457032334850318
20871998 184 18129104596383684335
21040471 1 18411419539689682439
23235685 24 18412257320284399433
23402655 69 18269540664683129125
23463225 33 18334570201522833386
23552423 10 18188770694365552734
23559900 14 18343868836390027988
2748010 2 18122903397883741092
369184 2 16588016922501796050
5084963 1 18200877395329257866
528886 8 18411412912539307627
53812653 166 18342452647299802912
6333449 129 18341890826738170359

> <PUBCHEM_SHAPE_MULTIPOLES>
214.12
4.51
1.55
0.62
0.88
0.24
-0.01
-0.8
-0.01
-0.31
0.03
0.04
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
462.032

> <PUBCHEM_SHAPE_VOLUME>
120

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$