22648392
  -OEChem-05062405253D

 21 20  0     0  0  0  0  0  0999 V2000
    1.1922   -0.3037    1.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -2.2553   -0.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5279    1.0637   -0.6059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2255    0.6175   -0.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5180    0.0196    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675    0.2051    0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -1.1436   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640    1.2981   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966    0.4986   -0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3352   -0.6735    1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0557    1.0169    1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5023   -0.8509   -1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7949   -1.4844   -0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393    2.0981    0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552    1.6412   -1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808   -0.3081   -1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334    1.4390   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.3713    1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148   -2.9539   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865    1.9006   -0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7977    0.8056   -0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22648392

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
39
57
51
7
4
38
33
23
13
48
47
16
14
54
41
25
29
45
44
46
60
10
30
9
34
43
37
19
58
17
12
2
27
59
6
42
52
5
24
49
3
56
36
31
21
11
20
40
8
53
35
18
15
50
22
55
26
28
32

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
18 0.4
19 0.4
2 -0.68
20 0.4
21 0.4
3 -0.68
4 -0.68
5 0.28
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0159964800000001

> <PUBCHEM_MMFF94_ENERGY>
19.1589

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.606

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 8135360450428557774
14128692 85 17557715667796197294
20653085 51 18118701034715532284
21040471 1 18271235131421261594
23235685 24 18342457058178552557
23552423 10 18126570011960078509
23552449 11 17896593994977706249
24536 1 18338794490636478881
29004967 10 18194960734471492699
5084963 1 18131631153760339277
5943 1 13194025935996372874
68250623 7 18041844033714824570

> <PUBCHEM_SHAPE_MULTIPOLES>
161.74
3.08
1.6
0.99
2.08
0.88
0.28
-1.45
-0.42
-0.49
-0.37
-0.28
0.06
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
297.382

> <PUBCHEM_SHAPE_VOLUME>
102.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$