5852
  -OEChem-09272320593D

 20 19  0     1  0  0  0  0  0999 V2000
    1.1897   -1.9466    0.0341 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9101   -1.2349    0.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634    0.4015   -0.9196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2653    1.8866    0.5862 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162   -0.1039   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714    0.4205    0.6283 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1958    0.2675   -1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    0.4183    0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689   -0.1089    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1621    0.1378    1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794    1.3546   -1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596   -0.1471   -2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1242   -0.0936   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941   -0.0162    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775    1.5042    0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558    0.1927    1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5273    2.2988    1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930    2.1892    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565   -2.1006   -0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418   -1.5688    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  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
M  END
> <PUBCHEM_COMPOUND_CID>
5852

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.41
17 0.36
18 0.36
19 0.18
2 -0.65
20 0.5
3 -0.57
4 -0.99
5 0.23
6 0.33
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 9 anion
3 5 7 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
000016DC00000001

> <PUBCHEM_MMFF94_ENERGY>
18.7364

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 15679902588131345057
18185500 45 18412267211588943787
21040471 1 17764608520232047880
23235687 12 17385726906515535095
23552423 10 18189627054936181114
24536 1 17897185562182202112
29004967 10 18343586277920827523
5084963 1 17822583792869383802

> <PUBCHEM_SHAPE_MULTIPOLES>
172.35
2.71
1.64
1.12
0.36
0.39
-0.41
0.25
0.03
-0.2
0.33
-0.2
-0.18
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
314.656

> <PUBCHEM_SHAPE_VOLUME>
111.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$