529331
  -OEChem-12282223183D

 18 18  0     0  0  0  0  0  0999 V2000
    0.6862   -0.0617   -0.2869 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2087   -1.1246    0.1726 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0886    0.1481   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2832    0.9005   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439    0.2204    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0835   -1.2608   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791    0.4141    0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015    0.7639    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719   -0.7419   -1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782    0.9930   -1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0712    1.9467   -0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312   -2.1928    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101    1.3073    1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9364    0.5683    0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8037   -0.4281    1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1854    0.5488    1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8198    1.8488    0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4796    0.3132   -0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
529331

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.05
11 0.15
12 0.15
2 -0.57
3 0.26
4 -0.3
5 0.05
6 0.04
8 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
000813B300000001

> <PUBCHEM_MMFF94_ENERGY>
1.4433

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18334302001957491561
12897270 3 10447929481686318400
14325111 11 18411420591998900477
14390081 3 17988924448611784785
15310529 11 15267061411003339589
20645464 45 18202280333928215224
20653085 51 16128114255439972849
21040471 1 18409175380696676415
23552423 10 17896886662702480820
29004967 10 14345791664930233404
369184 2 18411409640022115384

> <PUBCHEM_SHAPE_MULTIPOLES>
154.67
3.81
1.15
0.73
0.72
0.28
-0.02
-1.16
-0.66
-0.28
-0.03
0.26
-0.05
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
308.633

> <PUBCHEM_SHAPE_VOLUME>
95.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$