79081
  -OEChem-10091912243D

 20 20  0     1  0  0  0  0  0999 V2000
    1.1369   -1.2180    0.2233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0226   -0.0025    0.3290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3310    1.2770   -0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722   -1.2443   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535    1.2519    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176   -0.0319   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823   -0.0322   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074   -0.0073    1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025    2.1587    0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4423    1.3735   -1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341   -2.1443    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3501   -1.3289   -1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532    2.1209   -0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715    1.3349    1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329   -0.0560   -1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605   -0.0471    0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6012   -2.0539   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5641   -0.0308   -1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9854   -0.9293    0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0230    0.8403    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
79081

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.9
17 0.36
4 0.27
6 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
000134E900000001

> <PUBCHEM_MMFF94_ENERGY>
-1.7688

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410865364586516620
18185500 45 18413105056687057687
20096714 4 18339645654006184346
21040471 1 18194402418539928776
23552423 10 17901117321385053654
29004967 10 18260837002886875665

> <PUBCHEM_SHAPE_MULTIPOLES>
139.08
2.53
1.47
0.65
0.95
0.01
-0.01
-0.04
-0.13
-0.33
0.01
0
-0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
261.777

> <PUBCHEM_SHAPE_VOLUME>
84.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$