87587
  -OEChem-10091912233D

 20 19  0     0  0  0  0  0  0999 V2000
   -0.8539   -0.1064    0.1826 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2614    0.5033   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1271    0.3606   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6040    0.0399   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2935   -0.2736    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911   -1.4337   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180    0.9098    0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1894    1.5965   -0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997    0.2472   -1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2040    1.4507   -0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2107    0.1069   -1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929    0.1342    1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2722   -1.3648    0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2746   -0.0176    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2424    0.0811   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151   -1.9890    0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628   -1.8013   -1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9162   -1.6664    0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176    1.9755    0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4885    0.5763    0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  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
M  END
> <PUBCHEM_COMPOUND_CID>
87587

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
4
12
2
3
10
11
5
6
7
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.9
12 0.36
19 0.15
2 0.41
20 0.15
3 0.27
4 -0.28
6 0.14
7 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 cation
1 1 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0001562300000001

> <PUBCHEM_MMFF94_ENERGY>
-0.6426

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17989201551512176669
14325111 11 18411419505730792751
14390081 3 17917989507548779233
20711978 78 18199738159781134982
23552333 60 18060421287682912770
23552449 11 18339354154808095322
29004967 10 18333731316578169744
3248919 1 17821451270228426829
5460574 1 10375875177514185333

> <PUBCHEM_SHAPE_MULTIPOLES>
139.08
4.82
1.1
0.72
3.16
0.3
-0.01
0.11
0.78
-0.81
0
0.03
-0.04
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
243.481

> <PUBCHEM_SHAPE_VOLUME>
92.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$