446548
  -OEChem-04262413543D

 25 24  0     1  0  0  0  0  0999 V2000
    2.5446    0.8243    1.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    1.7435   -0.6363 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9036   -1.6864    0.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727    1.4858   -0.5888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2295    0.1274    1.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8150   -1.9644    0.1545 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784    0.0516    0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334   -0.2434   -0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9152    0.5437    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7746   -0.7312   -0.6246 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7773   -0.4516   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6404    0.3005    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5266   -0.8366    1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0482    0.8138    0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628    0.6566   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828   -1.0108   -1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493   -0.9348   -1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3751   -0.6378   -1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -0.0449   -0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398   -1.8068    1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2117   -2.6631   -0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074    0.7806    1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846    2.2624   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4655   -2.2632   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2203    2.1523   -0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5 12  2  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  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
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
446548

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.33
11 0.28
12 0.66
2 -0.68
20 0.36
21 0.36
22 0.4
23 0.4
24 0.4
25 0.5
3 -0.68
4 -0.65
5 -0.57
6 -0.99
9 0.56

> <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 5 acceptor
1 6 cation
1 6 donor
3 4 5 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0006D05400000005

> <PUBCHEM_MMFF94_ENERGY>
13.1267

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.975

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 17988646255179836474
12932764 1 17632017579788264006
14144814 61 18410571790460216095
15775835 57 17846781844520270401
17834069 15 18339362959327379063
18511873 20 18270401585675114291
19973954 147 18337390551389171845
207724 885 18338240370755847461
21028194 46 18130788941054882397
23552423 10 18337109072207190646
3248919 1 18265040495837556086
5084963 1 18343861126047843421
74978 22 18408318895403444823
8030462 33 18058725943526064198

> <PUBCHEM_SHAPE_MULTIPOLES>
212.63
5.4
1.57
1.01
0.44
0.26
0.14
-0.12
0.68
-0.16
-0.1
-0.05
-0.16
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
403.802

> <PUBCHEM_SHAPE_VOLUME>
129.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$