7742
  -OEChem-09042103583D

 21 21  0     1  0  0  0  0  0999 V2000
   -0.4889   -0.7262   -0.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6517   -1.4309    0.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1416    0.5328   -0.3853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8100    1.5610    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5167    0.5698    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1564    0.9266   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580   -0.4575   -0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8366   -0.5353    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8273   -0.4403    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218    0.6383   -1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027    2.5468   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6622    1.6751    1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337    0.3553    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472    1.5729    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240    1.1421   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898    1.2247    0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726   -0.2498   -1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0362   -1.4650   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2981    0.5429    0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7523   -0.6800    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4837   -1.1799   -0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 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
M  END
> <PUBCHEM_COMPOUND_CID>
7742

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
6
5
2
7
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.28
6 0.06
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00001E3E00000001

> <PUBCHEM_MMFF94_ENERGY>
3.5193

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18343012315866489992
12932764 1 17531243916435794644
14128692 85 18188215410770570852
14325111 11 18410573964193592348
20201158 50 18272931583706085342
20645464 45 17703789189418572574
20871998 184 18202003235080301735
21040471 1 18194125101397762677
23552423 10 18187367665920383236
29004967 10 17346884429339805892
3248919 1 18201156555682657764
369184 2 17346875628814666336

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
4.97
1.35
0.66
4.15
0.07
-0.01
-1.41
0.4
-0.94
0.08
0.1
0.03
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
338.313

> <PUBCHEM_SHAPE_VOLUME>
106.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$