94206
  -OEChem-05072416493D

 22 21  0     1  0  0  0  0  0999 V2000
    1.7404   -1.2161   -1.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396    0.4629    0.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2194    1.7387    0.3626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916   -0.5481    0.2841 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1789    0.4688   -0.3680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2732   -0.1036    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606   -0.8867    1.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589    0.1453   -1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6060   -0.0611   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7323   -1.4832   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838    0.6677   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4091    0.7957    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8743   -0.8876    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6706   -1.2484    1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623   -0.0307    2.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9952   -1.6857    2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3903    1.0080   -1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9317    0.3495   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7240   -0.7289   -1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868    1.5898    1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081    2.1589    0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596   -1.5572   -1.0196 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>
94206

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <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>
00016FFE00000001

> <PUBCHEM_MMFF94_ENERGY>
8.5516

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
14128692 85 16629956754419779909
21040471 1 17022621991856932779
21922407 69 16056338140826807226
23552333 60 17346598547610813022
24536 1 18117871912626839916
29004967 10 18272097114209348114
5084963 1 17822296846304674635
528862 383 14044016434974334315

> <PUBCHEM_SHAPE_MULTIPOLES>
168.5
3.43
1.3
1.14
0.85
0.71
0.1
-1.04
-0.52
0.46
0
-0.48
-0.24
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
311.165

> <PUBCHEM_SHAPE_VOLUME>
106.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$