9338
  -OEChem-05132420113D

 17 17  0     0  0  0  0  0  0999 V2000
    0.2210    2.4000   -0.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2223   -2.3997   -0.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2509    0.0018    1.2021 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128   -0.0008   -1.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2576    0.0002   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401    1.2080   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394   -1.2080   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8348    1.2077    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341   -1.2084    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319   -0.0006    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159   -0.0001   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3847    2.1449    0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3905   -2.1419    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6178   -0.0007    0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1811    2.2574   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268   -3.1240   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317    0.0025    1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9338

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 -0.15
11 0.63
12 0.15
13 0.15
14 0.15
15 0.45
16 0.45
17 0.5
2 -0.53
3 -0.65
4 -0.57
5 0.09
6 0.08
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 11 anion
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0000247A00000001

> <PUBCHEM_MMFF94_ENERGY>
33.4497

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340759425025668553
12423570 1 13218448550550505015
12524768 44 18125442161642230868
15310529 11 16805039644389305941
16945 1 18410573989873673359
18185500 45 18335416880814754579
193761 8 17617942431004298173
20645464 45 17988632030379943066
21040471 1 18266740181968814469
23552423 10 18045227046104181951
23559900 14 18200038327283822886
241688 4 18123480383890441227
2748010 2 18411699902290930109
5084963 1 18059867206742050827

> <PUBCHEM_SHAPE_MULTIPOLES>
202.9
3.03
2.01
0.77
0.38
0
0.04
0
-0.01
-0.33
-0.02
0.41
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
431.642

> <PUBCHEM_SHAPE_VOLUME>
113.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$