4162
  -OEChem-04242412343D

 30 30  0     1  0  0  0  0  0999 V2000
   -1.2338   -1.8910   -0.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9257    1.3103    0.9807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2023    1.9332    0.4407 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666   -0.3302   -0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427    0.2391    0.2836 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9067   -0.7634   -0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496   -0.2327   -1.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708   -1.4109    0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340    1.0258    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4952    1.6326   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296   -0.0682   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099    0.1595   -1.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536   -1.6040    1.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9670    0.1618    1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4584    0.5040   -2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107   -1.1908   -2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325   -1.1567    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174   -2.3697    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4080    1.7277   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952    2.3952    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0453    2.8613    0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6712   -1.0560    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0604    0.6702    0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3309   -0.0655   -1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    1.1682   -1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1778   -0.5471   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8194    0.1716   -2.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8869   -0.6828    2.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709   -1.9873    1.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758   -2.3408    2.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  9  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  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
  5 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4162

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
3
4
8
5
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
10 0.3
2 -0.57
21 0.37
3 -0.73
4 0.12
5 0.06
6 0.45
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 12 hydrophobe
1 13 hydrophobe
1 2 acceptor
1 3 donor
6 3 4 5 6 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0000104200000001

> <PUBCHEM_MMFF94_ENERGY>
29.1888

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 16227475072806271066
12423570 1 17034456860034931052
12524768 44 18059574732501671397
13024252 1 17319061386441211198
137420 1 12921870913742886142
14128692 85 17899421882944529402
161256 15 18273219698501989821
16945 1 18341626922483223740
20511035 2 17971742273299268061
20653091 64 17751361685702633931
21922407 69 17168725032610445369
23211744 25 18264512644504752484
23419403 2 17403789825429062416
23552423 10 17823140012593130643
23559900 14 17196299517890317542
241688 4 18197232548669240489
2748010 2 18127413581906908127
4369600 1 18057333790054197469
5084963 1 17823135618873235311
528886 8 17632302306134306588
68250623 7 18127679646757303362

> <PUBCHEM_SHAPE_MULTIPOLES>
250.81
3.29
1.89
1.51
1.82
0.28
-0.1
-0.29
-0.84
-0.19
0.64
-1
0.14
-0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
506.779

> <PUBCHEM_SHAPE_VOLUME>
146.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$