3532
  -OEChem-05062417283D

 18 18  0     0  0  0  0  0  0999 V2000
    2.2442    1.1125    0.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4583   -0.9687   -0.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295    1.1106   -0.4961 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606    0.0802    0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8076   -1.2917    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4078    1.2590   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3236   -0.0427   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3078   -1.2202    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871   -0.0389   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5240    0.0135    0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066    0.3687    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450   -1.7261   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295   -1.9668    0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266    1.8265    0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596    1.8600   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047    2.0018   -0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2358   -2.1566    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244    1.1497    0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3532

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.65
16 0.36
17 0.15
18 0.5
2 -0.57
3 -0.9
4 0.27
5 0.14
6 0.41
7 -0.12
8 -0.29
9 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00000DCC00000001

> <PUBCHEM_MMFF94_ENERGY>
8.7658

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.497

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18262232351877772513
14325111 11 18411138021942718361
16714656 1 18335144171992869631
16945 1 18339359647902318923
19973954 147 18412265047052066176
20645464 45 18271800237759463034
21040471 1 18262514767367957181
23552423 10 18187087273370513078
2748010 2 18410011056725646479
29004967 10 18337676445913499898
369184 2 18342173379814891411
5084963 1 18114753637283567748

> <PUBCHEM_SHAPE_MULTIPOLES>
168.5
3.43
1.47
0.67
0.68
0.01
0.01
-0.07
0.13
-0.22
-0.05
0
0.03
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
338.218

> <PUBCHEM_SHAPE_VOLUME>
98.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$