81531
  -OEChem-05102414563D

 28 27  0     0  0  0  0  0  0999 V2000
   -0.0861   -0.0486   -0.5846 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2908   -0.2002    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0045   -0.8567   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3076    1.3579   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -1.6691    0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4122    0.6502   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -0.3796    1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2088   -0.7791   -0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5995    1.9251    0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090    0.1187    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347   -1.9174   -0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705    1.5106   -1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623    1.9549   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7155   -1.7655    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974   -2.1427   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602   -2.2514    0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2854    1.7189   -0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749    0.3775    0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142    0.5012   -1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057   -1.2746    1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243    0.2926    1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5727   -0.1628    2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -0.9698   -2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368   -1.5511   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442    0.1745   -0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353    1.6685    1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621    1.9903    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    2.9994    0.6175 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  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
81531

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.81
2 0.27
3 0.27
4 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
3 2 5 6 hydrophobe
3 3 7 8 hydrophobe

> <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>
00013E7B00000001

> <PUBCHEM_MMFF94_ENERGY>
40.4345

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11560105722192908866
137420 1 11568273105070167614
14128692 85 18191045545247740398
15310529 11 16226336906388422167
16945 1 18188496774093904060
18185500 45 17894909577260214034
20653091 64 18188492492159242049
20711978 78 18056762254735432151
21040471 1 18117833313782202543
23211744 25 17751096896789886518
23552333 60 17241894185643447490
23552423 10 17896605179120141207
24536 1 18201718504760863083
29004967 10 18202008719959240670
5084963 1 17759810629387494065

> <PUBCHEM_SHAPE_MULTIPOLES>
180.23
2.73
1.78
1.1
0.75
0.46
-0.17
-0.68
0.36
0.09
-0.18
-0.52
0
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
331.54

> <PUBCHEM_SHAPE_VOLUME>
117.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$