99823
  -OEChem-06042102373D

 18 17  0     1  0  0  0  0  0999 V2000
   -0.1755    1.6806   -0.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918   -1.3261   -0.5762 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686    0.5643    0.6194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632   -0.5384   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0225    0.3405   -0.6001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5175   -0.0930   -0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2267   -0.5299    1.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451   -0.0980   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9890   -1.5730   -0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154    0.3660   -1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   -0.1176   -1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714    0.9248   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3170   -0.7600   -0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895    0.4557    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9910   -1.2333    1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763   -0.8393    1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815    1.6894    0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757   -1.6026   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  2  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  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  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
M  END
> <PUBCHEM_COMPOUND_CID>
99823

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
7
6
2
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
17 0.4
18 0.5
2 -0.65
3 -0.57
5 0.34
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000185EF00000001

> <PUBCHEM_MMFF94_ENERGY>
6.3526

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.516

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 13321734159764523861
16714656 1 15791725304667843591
21040471 1 16732974298088395891
23552333 60 17703781518285507823
24536 1 18041294208938431222
29004967 10 18410294747910763019

> <PUBCHEM_SHAPE_MULTIPOLES>
147.03
2.82
1.18
1.05
0.22
0.22
-0.19
-0.29
0.26
-0.05
-0.1
0.13
-0.24
0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
273.066

> <PUBCHEM_SHAPE_VOLUME>
93.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
