1676
  -OEChem-04182407053D

 24 25  0     0  0  0  0  0  0999 V2000
    1.1109   -2.5832    0.2934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360   -1.1805   -0.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7257   -0.2759    0.3241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0437   -1.8499   -0.0605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1825    1.6366   -0.1156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0312    2.0704    0.2891 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141    0.0746    0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2376    0.7208    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    0.2733   -0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5540    0.4271   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332   -1.6297    0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0635   -0.8973   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3737    0.6186   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245    2.5950    0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686   -0.7332    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492    0.9746    1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   -0.6365   -1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4636    1.0726   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263   -2.8219   -0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1662    1.7997   -0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679   -0.1801    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103    0.7534   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4564    1.5464    0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629    3.6490    0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1676

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 -0.24
11 0.69
12 0.71
14 0.04
19 0.37
2 -0.57
20 0.27
24 0.15
3 -0.42
4 -0.49
5 0.03
6 -0.57
7 0.3
8 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
1 4 donor
1 5 donor
3 5 6 14 cation
5 5 6 8 10 14 rings
6 3 4 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0000068C00000001

> <PUBCHEM_MMFF94_ENERGY>
16.603

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.711

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18410282627729455277
12423570 1 11993537659843611960
13380535 21 18198066880420932657
13380536 55 18192426372906619390
14614273 12 18187921738081549452
14911166 2 18338227297266061751
16945 1 18339349855545734651
193761 8 18122904231244682987
20510252 161 18342741836201534928
20511035 2 17695604287106365602
20671657 1 17905052447910024878
21501502 16 18267017254530440659
22802520 49 18058745584780871414
2334 1 17617652598010939907
23402539 116 18341043116622144590
23552423 10 18118681019882998739
23557571 272 18130239241429432500
23559900 14 18272933787910381972
2748010 2 18267861684066672279
353137 74 18408322181174764934
43471831 8 18335135367531965826
53812653 8 18408038520212778874
57177213 63 18334858277584768002
7364860 26 17980761537301850782

> <PUBCHEM_SHAPE_MULTIPOLES>
256.45
4.87
2.58
0.7
4.66
0.13
-0.01
0.45
-1.17
-1.18
0.19
0.2
0.01
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
545.743

> <PUBCHEM_SHAPE_VOLUME>
142.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$