578221
  -OEChem-12171808073D

 27 29  0     1  0  0  0  0  0999 V2000
   -2.7758   -0.0264   -0.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1008   -0.8760    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262   -0.7749    0.5412 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2079   -0.7881   -0.9141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5433    0.4984    0.2200 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7965    1.2931   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152    0.6588    0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036    0.6378   -1.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718   -2.1217    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459    0.7386   -0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133    0.7603    1.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0574   -1.5725    1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4906   -1.5963   -1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7327    2.3817   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499    0.9395    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5996    0.8741    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663    0.8355   -2.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3351    0.9188   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199   -3.0025    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2142   -2.1172    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952   -2.2574   -0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639    0.4285   -1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9306    1.7958   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4156    0.5066    2.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3837    1.8158    1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078    0.1614    1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4705    0.1499   -1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
578221

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
10 0.28
12 0.1
13 0.1
2 -0.19
27 0.4
3 -0.19
4 -0.19
5 0.09
7 0.09
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0008D2AD00000002

> <PUBCHEM_MMFF94_ENERGY>
58.3716

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16975626927934585796
13024252 1 13988271045491397032
137420 1 17202510881706235456
15557651 10 17319063568042205532
16945 1 18192964180190055128
18185500 45 17765998298760962451
21040471 1 18335417997416502870
241688 4 17913215251951200050
29004967 10 18263352599523348249
5084963 1 18339645546631989087
54276843 12 16617066887396507318

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.44
1.58
1.31
1.02
0.7
0.09
-0.29
-0.23
0.08
0.11
-0.06
-0.31
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
484.458

> <PUBCHEM_SHAPE_VOLUME>
127.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$