7461
  -OEChem-12171808073D

 26 26  0     0  0  0  0  0  0999 V2000
   -2.2159    0.3610   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7285    0.1654   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065    1.4208   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105   -1.2990    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714   -1.0576    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454   -0.0436    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883    1.1792   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8273   -0.2506   -1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405   -0.2364    1.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329   -0.2392    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421    1.4351   -0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1440    2.0204    0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433    2.0154   -0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615   -1.8937    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5620   -1.8987   -0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7950   -1.9474    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2221    2.0623   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293   -1.3414   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609    0.1544   -2.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8975   -0.0203   -1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832    0.1807    2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395   -1.3265    1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9115   -0.0076    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422   -0.7965    0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1747    0.7124   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9417   -0.8015   -0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7461

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 0.14
10 0.14
16 0.15
17 0.15
2 -0.28
3 0.28
4 0.28
5 -0.29
6 -0.28
7 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 8 9 hydrophobe
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00001D2500000001

> <PUBCHEM_MMFF94_ENERGY>
3.4922

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411700984886413174
10857977 72 18040720294039030937
12032990 46 18336555936533686842
12138202 97 16950548987808850903
124424 183 17676474030449835386
12897270 3 18408597050391489197
12932764 1 17917991654932011945
14128692 85 17845638374165918743
14325111 11 18410855486008917248
14993402 34 18201711864519903702
15310529 11 16660361489301374832
16945 1 18410573989662696262
17844478 74 17967543375815927225
19026448 4 16298105384908509086
19026448 5 16343703235918974874
193761 8 17689998259916162468
20201158 50 18259702276753758835
21040471 1 18194402414492894308
21293036 1 18335979839516288326
23235685 24 18410292514765119936
23402655 69 18194382421985011373
23552423 10 18046068155509367998
2748010 2 18121784095378864054
29004967 10 18334019371423588113
5084963 1 18130779092378400425
528886 8 18411978048683862619

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.97
1.27
0.93
0.73
0.11
0
-0.47
0.01
0.4
0
-0.9
-0.08
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
405.315

> <PUBCHEM_SHAPE_VOLUME>
120.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$