54110642
  -OEChem-05032420443D

 18 17  0     1  0  0  0  0  0999 V2000
    0.9990   -1.1489   -0.9908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4518    1.2811   -0.1447 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739    0.9602   -0.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154   -0.2796    0.5001 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7584   -0.6864    0.3246 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1131    0.8855   -0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310   -1.4858    0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6801    0.4740    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742    0.0405    1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052   -1.4970    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4722    1.7570   -0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487    0.5987   -1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870   -1.8158   -0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419   -2.3296    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6735   -1.2439    0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6093    0.8659    1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9077   -1.4940   -1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6622    2.0147   -0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54110642

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
16 0.06
17 0.4
18 0.4
2 -0.68
3 -0.57
5 0.34
6 0.28
8 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0339A9B200000001

> <PUBCHEM_MMFF94_ENERGY>
7.1503

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.454

> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18341324552422273649
16714656 1 18053667159446720218
20096714 4 18262794056127218977
21040471 1 18263077738833151257
23552449 1 18336541745666237881
24536 1 17917433068681265722
29004967 10 17203058481478345474
5084963 1 18269842084917847146

> <PUBCHEM_SHAPE_MULTIPOLES>
147.03
2.99
1.49
0.82
0.41
0.07
0.05
-0.99
-0.02
-0.68
0.14
0.15
0.12
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
269.559

> <PUBCHEM_SHAPE_VOLUME>
93.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$