167792
  -OEChem-04192420043D

 24 23  0     1  0  0  0  0  0999 V2000
    1.1615    1.7783   -0.8374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5239    1.7590   -0.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627    0.2641    1.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573    0.0165    1.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961   -1.3160    0.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2470   -1.3140   -0.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371    0.5302   -0.5185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7355    0.7847    0.3081 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5992   -0.3527    0.1531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6019   -0.4386    0.6364 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8808   -0.5090   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0718   -1.2026   -0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2626    0.0925   -1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597    1.2787    1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874   -1.3373    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589   -1.1329    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3764    0.4513   -0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6894   -0.9846   -1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661    2.2813   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169    1.9286    0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771   -1.6936   -1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    1.0969    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329   -0.7686    1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800   -2.1851    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167792

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
23
3
22
24
8
36
19
30
27
10
9
14
11
26
12
35
18
13
2
16
25
6
31
29
33
5
17
21
32
28
15
20
7
1
34

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 0.34
11 0.28
12 0.45
19 0.4
2 -0.68
20 0.4
21 0.06
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.57
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00028F7000000004

> <PUBCHEM_MMFF94_ENERGY>
21.6243

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.873

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15266792125433802823
11769659 78 18343862208443171822
12897270 3 15140963967353684806
12932764 1 18341618087988567050
14128692 85 18411990182177515844
14390081 3 7853856070308483262
14577589 140 18265902358329563463
16945 1 18040996266999137538
18186145 218 17458891739339120599
20281407 28 18271527494678352174
20361792 2 18260266356262382590
20653085 51 12974149745364615735
20671657 53 18113329825786974252
20711985 344 17823686491073061564
20828058 19 18131061667056805567
20871998 184 18265623069475499325
21028194 46 12319731458146147844
23402539 116 17604155801429095230
23552423 10 18334860566617376199
369184 2 16988843882397445235
42627469 27 9367353625999799326
449060 23 18339931428614709462
5084963 1 18272933842552914814
8030462 33 17458617895970577600

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
5.15
1.53
1.09
1.53
0.33
0.22
-2.67
-0.02
-0.25
-0.44
-0.2
0.05
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
402.261

> <PUBCHEM_SHAPE_VOLUME>
129.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$