6399255
  -OEChem-10091907443D

 20 19  0     0  0  0  0  0  0999 V2000
    1.2831   -0.5200   -1.2599 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237   -1.3846    1.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    1.5268    0.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659    0.2069   -0.1634 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350    1.1706    0.8706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -0.3916    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0826   -0.3625    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363    1.3930   -1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6708    0.2566    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1982   -1.8951   -0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7037    0.3867    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253   -1.2537    0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339   -0.6333   -0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753    1.1095   -2.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7434    1.8375   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194    2.1397   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207   -2.5855   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9384   -1.5255    0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196   -2.4411   -1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725    2.2071    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6399255

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.37
10 0.23
2 -0.57
20 0.4
3 -0.34
4 -0.66
5 -0.51
6 0.63
7 0.3
8 0.3
9 0.59

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 2 acceptor
1 3 anion
1 5 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0061A51700000001

> <PUBCHEM_MMFF94_ENERGY>
24.6062

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
13839132 238 18187918465379942236
15310529 11 17346601885042923529
21040471 1 17821445742463046571
23211744 41 18264469836481284857
23235687 12 17917707985554086895
23552333 60 16702028581705052491
23552449 11 18131355172046995134
29004967 10 17631170783978318310
5084963 1 18041852705227102967
528862 383 17846780727913202238

> <PUBCHEM_SHAPE_MULTIPOLES>
187.94
3.71
1.7
1.12
1.24
0.12
0.16
-0.38
0.49
-0.97
-0.13
-0.1
0
0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
342.069

> <PUBCHEM_SHAPE_VOLUME>
122.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$