99884
  -OEChem-04252406233D

 18 17  0     0  0  0  0  0  0999 V2000
   -2.9818    1.3242    0.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6045   -0.8439    0.8742 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1661    1.2179   -0.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553   -0.8316    0.7884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -0.2391   -0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3989    0.1491   -1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802   -1.7175   -0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506    0.6085   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737    0.1191    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3170    0.2134    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3731    1.1642   -1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7784   -0.4942   -1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -1.9354   -0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702   -2.2091   -1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0991   -2.1885    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420    1.6757   -0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6140    1.3163    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0929    1.0080    0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  3  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
99884

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
10 0.71
16 0.15
17 0.5
18 0.5
2 -0.57
3 -0.65
4 -0.57
5 -0.28
6 0.2
7 0.14
8 -0.14
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 7 hydrophobe
3 1 2 9 anion
3 3 4 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0001862C00000004

> <PUBCHEM_MMFF94_ENERGY>
17.337

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.638

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17095797814900435356
12716758 59 14261349180222108974
12897270 3 9079122162983919762
12932764 1 16917063382258576438
14128692 85 12108087568737951927
14325111 11 18413388747898463668
14390081 3 14549016580750835011
15775835 57 17775564243127615777
20653085 51 14907626760557811458
21028194 46 17775283888979074814
21040471 1 18130782395392945598
29004967 10 17095514102535861852
3248919 1 18336254687136921454

> <PUBCHEM_SHAPE_MULTIPOLES>
182.32
4.79
1.34
0.9
0.33
0.29
0.03
-1.48
-1.25
0.08
0.06
-0.2
0.14
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
352.007

> <PUBCHEM_SHAPE_VOLUME>
110.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$