8037
  -OEChem-04262419423D

 24 23  0     0  0  0  0  0  0999 V2000
    1.8393   -0.0072   -0.3213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -0.0081    0.3203 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634    0.4546    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680   -0.4586   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374   -1.3590    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9155    0.9117    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249   -0.8994   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246    1.3660   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5945    0.5062    1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107    1.4717   -0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043   -0.4952   -1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107   -1.4804    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5082   -2.1111   -0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0457   -1.4552    1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633   -1.6388   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8636    0.5957   -0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0527    0.9742    1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124    1.9189   -0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7310   -1.9244    0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0631   -0.9119   -1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8692   -0.5941    0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0278    1.5075   -1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4919    2.0912    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1496    1.6416    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  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  4  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 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8037

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
5
3
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.81
2 -0.81
3 0.27
4 0.27
5 0.27
6 0.27
7 0.27
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 cation
1 2 cation

> <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>
00001F6500000002

> <PUBCHEM_MMFF94_ENERGY>
17.8554

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18410012177696279885
12932764 1 18411709759188113760
14325111 11 18410856546760162437
14390081 3 18412262848023516376
15310529 11 18341891900495727727
19973954 147 18410576149852300876
23552423 10 18261395498811654178
29004967 10 18186525414396612424
3248919 1 17313110756180686458
5460574 1 8935008061450354695

> <PUBCHEM_SHAPE_MULTIPOLES>
154.67
4.84
1.36
0.64
0.01
0.01
0
-0.01
0.01
-0.01
-0.01
0
0
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
272.607

> <PUBCHEM_SHAPE_VOLUME>
103.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$