529336
  -OEChem-12282220573D

 21 21  0     0  0  0  0  0  0999 V2000
   -0.1737   -0.2819    0.2873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216    0.2995   -0.2929 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306   -0.1651    0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1553   -0.1739   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0230    0.7424    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8508   -1.4506    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6137   -0.0630   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092    2.1595    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212   -1.0668   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3521    0.7493    1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552   -1.0098    1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    0.6545   -1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0120   -1.0978   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993   -2.4198    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969    0.8690    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2600   -0.0735   -1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038   -0.8998    0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420    2.4491    1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431    2.3530   -0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4296    2.8083   -0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9682   -1.7050   -0.4159 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  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
529336

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.05
14 0.15
2 -0.57
21 0.15
3 0.26
5 0.01
6 -0.3
8 0.18
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 7 hydrophobe
3 1 2 5 cation
5 1 2 5 6 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
000813B800000001

> <PUBCHEM_MMFF94_ENERGY>
2.2697

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18269557135375968826
12897270 3 18412263947803948710
13024252 1 17603590728928178371
16714656 1 18411419501124660555
21040471 1 17979344270776227641
21061003 4 16917355844220618354
23552423 10 18116150150347803708
29004967 10 16343706538569691850
369184 2 18408604760005588834

> <PUBCHEM_SHAPE_MULTIPOLES>
175.25
4.07
1.61
0.71
3.97
0.75
0.02
-0.64
-0.59
-0.93
0.04
0.13
-0.02
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
347.149

> <PUBCHEM_SHAPE_VOLUME>
107.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$