53481015
  -OEChem-05132413553D

 21 20  0     1  0  0  0  0  0999 V2000
   -0.8366    0.7786    1.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935   -1.4333   -0.8020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6044    0.8045   -0.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691    0.5709    0.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6356   -0.1541    0.3266 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8829   -0.4218    0.1847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2403    0.4588   -0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267   -1.4178    0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982    0.8142   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646   -0.8141    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284    1.3883   -1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810   -0.2342   -1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762   -1.1931    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3936   -2.1616   -0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0190   -1.8765    1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290    1.0220   -1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3886    1.6955    0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    0.9823    1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0516   -1.5904   -0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9357    1.1848   -1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5633    1.3683   -0.1543 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  6  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  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
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 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>
53481015

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <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
6 0.28
7 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <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>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
03300E3700000001

> <PUBCHEM_MMFF94_ENERGY>
22.1891

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.61

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12476155743409207755
12897270 3 17132105853550110780
137420 1 9631654754991482943
20653085 51 18113622278621244908
21040471 1 17313948502616079823
23235685 24 18412541007237936792
23552423 10 17129870408998243383
23552449 1 17968939824054811781
24536 1 18272378520577507866
29004967 10 17988089992295381131
369184 2 17676765469782321320
5084963 1 18189906494404121304

> <PUBCHEM_SHAPE_MULTIPOLES>
161.74
3.19
1.3
1.04
1.46
0.34
-0.14
-0.89
0.16
-0.43
0.14
-0.23
-0.02
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
299.777

> <PUBCHEM_SHAPE_VOLUME>
102.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$