6913
  -OEChem-10091907243D

 23 23  0     0  0  0  0  0  0999 V2000
    2.5333   -0.0002   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219    1.2079    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4216   -1.2080   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192   -0.0001   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6706    0.0002    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9730    1.2080    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9733   -1.2079   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    2.5175   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411   -2.5178    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1621    0.0003   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215    2.1471   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5220   -2.1468   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7671    2.6131    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655    2.6136   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464    3.3641    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655   -2.6141   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656   -2.6135    0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455   -3.3642    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5577   -0.8795    0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5576    0.8811    0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5374   -0.0005   -1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0491   -0.8693   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492    0.8687   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6913

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.9
10 0.14
11 0.15
12 0.15
2 -0.14
22 0.4
23 0.4
3 -0.14
4 0.1
5 -0.14
6 -0.15
7 -0.15
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
6 2 3 4 5 6 7 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>
1

> <PUBCHEM_CONFORMER_ID>
00001B0100000001

> <PUBCHEM_MMFF94_ENERGY>
37.0371

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338233872676031199
12423570 1 15393761825338416476
13380535 76 17908698776117591916
161256 15 18125444111779182726
16945 1 18410575089174311045
18185500 45 18340205189534503847
193761 8 17762338007356357220
21040471 1 17906171007338171361
23552423 10 17973171625314385590
23559900 14 17837792371609612260
241688 4 17906173953674894977
2748010 2 18120939674548520631
29004967 10 18335708204288599203
5084963 1 18130507551655679873

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
3.04
2.51
0.61
1.78
0
0
0
0
-1.42
0
0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
413.741

> <PUBCHEM_SHAPE_VOLUME>
118.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$