7418
  -OEChem-10111922263D

 18 18  0     0  0  0  0  0  0999 V2000
    2.8514   -0.7047    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986    1.5228   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473    0.5094    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014   -0.0565    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096    0.9045    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0741   -0.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -1.4126   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631   -1.8077   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285    1.5367   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9964    0.3547   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635    1.9639    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1124   -1.1676    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295   -2.1939   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181   -2.8635    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302    2.4210   -0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7440    1.1503   -0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565    1.8424    1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892   -0.4167    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7418

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.65
10 0.63
11 0.15
12 0.15
13 0.15
14 0.15
18 0.5
2 -0.57
3 -0.14
4 0.09
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 1 2 10 anion
6 3 4 5 6 7 8 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>
00001CFA00000001

> <PUBCHEM_MMFF94_ENERGY>
26.9894

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18413105078130180850
12932764 1 17631453530518328598
13380535 76 18338794503574206127
14325111 11 18410855460128337184
15775835 57 18260835864757562772
16945 1 18338797788839013703
193761 8 14735918602449364774
19973954 147 18338518654746125404
20653085 51 18410023121246615408
20871998 184 18128262387746282895
21040471 1 18410573963813797187
23235685 24 18339355249982492777
23402655 69 18052521185696810133
23552423 10 18260829353708539238
241688 4 16466709660341331099
2748010 2 18411140255146240927
369184 2 18341894142384292635
5084963 1 18272931630618318786

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
3.86
1.82
0.6
0.92
0.24
0
-1.36
0
-0.49
0
-0.05
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
405.798

> <PUBCHEM_SHAPE_VOLUME>
111

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$