8374
  -OEChem-04232418393D

 15 15  0     0  0  0  0  0  0999 V2000
    0.4758   -2.4594   -0.2283 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1945    1.1121   -0.9382 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468   -0.1980    0.9019 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2561    0.2461    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3999   -0.9777   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820    1.4242    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939   -1.0235   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760    1.3784    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5320    0.1545    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7107    0.3432    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135    2.3858    0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206   -1.9690   -0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4508    2.2954    0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6174    0.1190    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1733    1.1726   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8374

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.18
10 0.63
11 0.15
12 0.15
13 0.15
14 0.15
15 0.5
2 -0.65
3 -0.57
4 0.09
5 0.18
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
3 2 3 10 anion
6 4 5 6 7 8 9 rings

> <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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000020B600000002

> <PUBCHEM_MMFF94_ENERGY>
28.443

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8161622741372939817
16945 1 18413109450733974565
18185500 45 17975409436472068894
20645464 45 17703219728315946704
20871998 184 17984986148422271998
21040471 1 18413108350863540241
23552423 10 18264776462844516103
241688 4 17328307943854118979
2748010 2 17979629366731959677
369184 2 17846768624579271953
5084963 1 18202291281420051018

> <PUBCHEM_SHAPE_MULTIPOLES>
195.93
3.16
2.03
0.74
0.16
1.07
0.01
-0.75
-0.12
0.14
0.18
0.28
-0.07
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
403.065

> <PUBCHEM_SHAPE_VOLUME>
113.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$