22887327
  -OEChem-05052421163D

 20 19  0     0  0  0  0  0  0999 V2000
   -1.1087    0.6048   -1.3892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949    1.7315    0.6550 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1319   -1.7738    0.1318 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613    0.7902    0.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202   -1.1576   -0.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209    0.0643    0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370    0.4898    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282   -1.3429   -0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291    1.0998   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105   -0.5061    0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726    0.0267    1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220   -2.0821    0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665   -1.3506   -1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    2.1001    0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967    1.1326   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8482   -0.6235    1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634    0.6352   -1.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1524    1.8956    0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604   -2.6581   -0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366    1.4771   -0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22887327

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.45
16 0.06
17 0.4
18 0.4
19 0.4
2 -0.68
20 0.4
3 -0.68
4 -0.68
5 -0.57
7 0.62
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
015D3B9F00000001

> <PUBCHEM_MMFF94_ENERGY>
10.0093

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.782

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18337392737490439685
137420 1 15971898194771369861
16945 1 18263374748611554561
20201158 50 18261389000705567971
20711978 78 18130790027307243998
23552423 10 18334301933042926722
24536 1 18267570330332748112
29004967 10 18336552732340092321
5084963 1 17967530220378695776

> <PUBCHEM_SHAPE_MULTIPOLES>
176.45
3.38
1.68
0.83
0.36
0.24
0.18
0.53
-0.24
0.39
-0.09
-0.26
-0.14
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
334.081

> <PUBCHEM_SHAPE_VOLUME>
108

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$