76551
  -OEChem-05042416103D

 22 21  0     1  0  0  0  0  0999 V2000
    1.6924   -1.1085   -1.2050 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2694   -0.4678    0.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6388    1.6215    0.9108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8474    0.1961   -0.5095 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5634    0.8027   -0.3026 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3244   -0.7095    0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8893    1.2928   -0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7025   -1.3299    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5996   -0.2974   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080   -0.4293   -1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8645    1.4128   -1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426   -0.1481    1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6067   -1.5268    0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8142    0.8682   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408    1.8496    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161    2.0048   -1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4933   -0.5750    0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9011   -2.0498    1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671   -1.8600   -0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959    1.0723    1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391    2.3799    0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524   -1.8221   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76551

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.65
2 -0.57
20 0.36
21 0.36
22 0.5
3 -0.99
5 0.33
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 7 hydrophobe
1 8 hydrophobe
3 1 2 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00012B0700000003

> <PUBCHEM_MMFF94_ENERGY>
8.7303

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10970162560851976773
20711978 78 18058734735556273005
21040471 1 17825944823726942469
21922407 69 17058655294370391155
23552423 10 17603871151759168879
23552449 11 18268433619012549251
24536 1 18272937085300715548
29004967 10 18131631170992923474

> <PUBCHEM_SHAPE_MULTIPOLES>
168.5
3.28
1.54
1.04
0.66
0.29
0.04
-1.3
-0.14
0.59
-0.06
-0.34
0.01
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
311.117

> <PUBCHEM_SHAPE_VOLUME>
106.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$