85756567
  -OEChem-09042104123D

 15 14  0     1  0  0  0  0  0999 V2000
   -1.9843   -0.0206   -0.6520 S   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4845    1.8176    0.1179 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5112    2.0642   -0.2895 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995    1.2824    1.3290 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019   -0.6969    0.8800 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6145   -0.7645   -0.0769 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824   -0.9433    0.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4716    0.1557   -0.7384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0694   -0.5607   -1.6233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8737   -2.3338    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6230   -2.8609    1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130   -2.6994   -0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185   -2.5505    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524    0.3136   -1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118   -1.2997   -1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85756567

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
34
4
2
20
14
16
24
28
33
29
3
22
7
32
6
10
30
23
5
15
31
11
26
17
27
18
8
12
9
35
25
13
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.6
10 0.28
14 0.36
15 0.36
2 -0.05
6 0.02
7 -0.33
8 -0.5
9 -0.74

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
051C8A9700000001

> <PUBCHEM_MMFF94_ENERGY>
-31.3588

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
17834069 15 9655582885808374904
18342897 137 18272079526518828631
19766037 51 18341620329808592556
20201158 50 18272363153263682882
20645476 183 16877937201002474659
20651381 6 18264756826280510193
20711983 138 18412822490830838969
20711985 344 18197497329150665968
20767249 145 12103571857503299216
20871999 31 18338513015459750076
528716 315 18260842479207463812
66348 1 18336531742650352587

> <PUBCHEM_SHAPE_MULTIPOLES>
212.17
5.57
2.43
1.26
1.54
0.07
-0.13
-2.14
-1.54
-0.98
0.38
0.79
0
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
317.987

> <PUBCHEM_SHAPE_VOLUME>
160

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$