5230
  -OEChem-04232408343D

 20 19  0     1  0  0  0  0  0999 V2000
    1.5370    0.1263    0.0528 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.6306    0.4307   -1.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6311    1.3249    0.9308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6974    0.3397   -0.0727 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497   -0.7271    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2536    0.1872   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5739   -0.5729    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7759   -1.1087    0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711   -1.5391   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0956   -1.1894    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2168    0.9880    0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808    0.6750   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215   -1.3626   -0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6532   -1.0480    1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246   -1.9701   -0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7733   -0.7045    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469   -1.4628    1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    0.8309   -1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5687   -0.1884   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6483    0.7660   -0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  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
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5230

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
14
8
11
16
3
2
4
12
5
15
7
9
10
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 0.97
18 0.5
19 0.36
2 -0.77
20 0.36
3 -0.7
4 -0.99
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 4 cation
1 4 donor

> <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>
0000146E00000001

> <PUBCHEM_MMFF94_ENERGY>
-6.1969

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16917062248376816746
12932741 1 18130237067706176739
12932764 1 18341901839387810099
14325111 11 18410853295855164771
14390081 3 18413386553655550113
23235687 12 17418368121104766053
23552449 11 17989204862884287728
29004967 10 15410899565003788242
3248919 1 17603863468210551315
5084963 1 18040715844373816723

> <PUBCHEM_SHAPE_MULTIPOLES>
151.77
5.05
1.08
0.92
3.83
0.02
-0.19
0.43
0.07
-0.59
0.14
-0.54
-0.27
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
254.894

> <PUBCHEM_SHAPE_VOLUME>
103.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$