67874
  -OEChem-06201305173D

 16 16  0     0  0  0  0  0  0999 V2000
   -2.4697    1.2552    0.0003 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4706   -0.6278   -1.0865 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451   -0.6313    1.0937 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954    0.0010   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554    0.0006   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2421    1.2085    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2419   -1.2075   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466    0.0004   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6370    1.2083    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368   -1.2076   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343    0.0003   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2821    2.1602    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2926   -2.1538   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1687    2.1560    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1745   -2.1518   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0100    0.9214    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67874

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.34
10 -0.15
11 0.08
12 0.15
13 0.15
14 0.15
15 0.15
16 0.45
2 -0.34
3 -0.34
4 -0.53
5 -0.14
6 -0.15
7 -0.15
8 1.16
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 4 donor
6 5 6 7 9 10 11 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>
2

> <PUBCHEM_CONFORMER_ID>
0001092200000001

> <PUBCHEM_MMFF94_ENERGY>
18.3552

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18261109703150370688
12032990 46 18410022017978324194
12897270 3 18410568496209620791
12932764 1 17989486329160332936
14128692 85 17988634259135705663
14325111 11 18410855469098027940
16945 1 18410856594268637730
193761 8 17545884188605689060
20201158 50 18333448724846697683
21040471 1 18338799043248909060
23235685 24 18409164415908900728
23402655 69 18196074578906770101
23552423 10 18262240997710418014
2748010 2 18195245508099111878
29004967 10 18335144176213938562
3248919 1 17967812751663913316
369184 2 17704352182094897977
5084963 1 18059851821994980329
528886 8 18410288082089884208
63268167 104 18342458101771001784

> <PUBCHEM_SHAPE_MULTIPOLES>
198.68
4.32
1.34
0.74
0.53
0.1
0
0
-0.01
0.1
0
-0.37
-0.1
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
420.392

> <PUBCHEM_SHAPE_VOLUME>
112.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$