4594324
  -OEChem-12282220493D

 23 23  0     0  0  0  0  0  0999 V2000
    2.6683    0.2757   -0.3178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052    0.2140    0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0523    0.2201    0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3952    0.3155   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301   -0.9650    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8734    0.2744   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6240    1.4331    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454   -2.2910    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9775   -0.8839   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718    1.4070   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700   -0.6745    1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239    1.0586    1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821    1.2498   -1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748   -0.4999   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1303   -0.6653    0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403    1.1019    0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4827    0.3560   -1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240    2.3774    0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9087   -2.3279   -0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292   -3.0967   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3651   -2.5171    1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5675   -1.7716   -0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5447    2.3261   -0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4594324

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
4
1
6
7
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
10 0.16
18 0.15
2 0.14
22 0.15
23 0.15
3 -0.14
5 -0.14
7 -0.15
8 0.14
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 6 hydrophobe
6 1 3 5 7 9 10 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>
00461A9400000002

> <PUBCHEM_MMFF94_ENERGY>
19.6983

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18408318878287015527
12897270 3 18409164394481641069
13380535 76 18341610486007242250
14325111 11 18410011078501254085
14911166 2 18411993459532916580
15775835 57 18411138064960885509
16945 1 18341062864676042936
20201158 50 18334858269115951355
20645477 70 18340480055348019031
21040471 1 18338518672068302536
21293036 1 18410862065998944300
23235685 24 18410852195984879769
23402655 69 18340478990043194253
23552423 10 18123473782699754427
2748010 2 18053115191982981742
5084963 1 18130788936337973977
528886 8 18411133645202193353

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
4.4
1.77
0.73
3.96
0.77
0.02
-1.01
-0.83
-0.75
0.08
0.14
-0.02
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
403.754

> <PUBCHEM_SHAPE_VOLUME>
117.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$