67311556
  -OEChem-04262414123D

 40 43  0     0  0  0  0  0  0999 V2000
    4.1926   -0.8345   -0.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8617    1.1791    0.6105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4776    0.8253    2.1033 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467    2.0107   -0.9191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1271    0.9719   -1.4498 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6682    0.3821    1.2050 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799    0.5971    0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4102    1.4421    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061   -0.6249    1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0017    0.9682   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168    0.9230   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6037   -1.7629    0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072    2.5712   -0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9947    0.7502    0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979    1.0830    1.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8831    2.8087   -1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546   -2.3170    1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1153   -2.2569   -0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2931    0.5016    0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8875    0.0922    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013   -3.3653    0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687   -3.3051   -1.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4873    0.4924   -1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995    0.7270   -1.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897   -3.8592   -0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8259   -0.3939    2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2711   -1.0276    1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980    3.2607   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4927    1.2474    2.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899    3.6765   -1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613   -1.9510    1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080   -1.8457   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1167    0.3225    1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024   -3.7975    0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658   -3.6889   -2.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4717    0.3050   -1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5379    0.7222   -2.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1933   -4.6752   -1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4383    1.1385    1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4981   -0.1617    1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 11  2  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  2  0  0  0  0
  6 20  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  2  0  0  0  0
 11 20  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 19  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 18 22  2  0  0  0  0
 18 32  1  0  0  0  0
 19 23  2  0  0  0  0
 19 33  1  0  0  0  0
 21 25  2  0  0  0  0
 21 34  1  0  0  0  0
 22 25  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67311556

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
8
17
25
14
19
23
13
20
15
12
10
16
9
21
6
5
3
7
24
2
4
22
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.57
10 0.11
11 0.4
12 -0.14
13 -0.15
14 0.23
15 0.04
16 0.16
17 -0.15
18 -0.15
19 -0.15
2 0.33
20 0.54
21 -0.15
22 -0.15
23 -0.15
24 0.16
25 -0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.37
4 -0.62
40 0.37
5 -0.57
6 -0.8
7 -0.14
8 -0.02
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
3 2 3 15 cation
5 2 3 10 14 15 rings
6 12 17 18 21 22 25 rings
6 4 7 8 11 13 16 rings
6 5 10 14 19 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
2

> <PUBCHEM_CONFORMER_ID>
040317C400000001

> <PUBCHEM_MMFF94_ENERGY>
92.1492

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.802

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17689444097260379863
11421498 54 18131351865571134681
11578080 2 12182074973075744869
12236239 1 17989204820272699097
12422481 6 18046939183841771147
12553582 1 17473273076331315243
12592029 89 18186796959366691483
13140716 1 18263924500721520680
13583140 156 17458349662525727624
13836976 161 18408599275648791757
14747281 78 17605286081638597989
14787075 74 17489009557257112984
16945 1 18187370900479267176
17138139 8 17698973462023706695
17349148 13 18342457019629173298
17492 54 18334288747440730247
20691752 17 18122643668400355310
20775438 99 15827712603550291007
22907989 373 17905624533058509837
229495 10 16734361856135653526
23419403 2 14102984296155264865
23557571 272 16154007784987825721
238 59 18116407324805690693
3060560 45 18334848398943514740
34934 24 18041560347405086176
35225 105 17981343479521463063
352729 6 18269288995950978546
4340502 62 18341909480588115937
563151 248 16843349820709552899
57527452 28 16904332051142682799
6287921 2 17700138698961233343
70251023 43 17548411510693219551
7164475 11 17977664535042391430
81228 2 17398105436170478561
8272917 22 18338524019777625453
9981440 41 16193354005449664289

> <PUBCHEM_SHAPE_MULTIPOLES>
483.71
6.69
3.94
1.63
0.24
4.14
-0.21
-3.01
0.65
0.5
1.35
-0.85
-0.24
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
1085.594

> <PUBCHEM_SHAPE_VOLUME>
254.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$