5283345
  -OEChem-03291604393D

 29 28  0     0  0  0  0  0  0999 V2000
   -5.8864   -0.6926    0.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847   -0.3140   -0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295    0.5950    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7270    0.2231    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1182    0.0381   -0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9154   -0.6624   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073    0.9018    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2425   -0.1703    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    0.3928   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6568    0.0892    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9084   -0.4008   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069   -0.3944   -1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253   -1.3241    0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760    1.5998   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223    0.6919    1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8883    1.2317   -0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6899    0.3188    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489   -0.9777    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082   -0.0485   -1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873   -0.7227   -1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7394   -1.6820    0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235    0.9723    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1670    1.9219   -0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4711    0.8346   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0540   -0.8386    0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2192   -0.1377    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099    0.2898   -1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6144    0.1845    1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9165   -0.4892   -1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283345

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 -0.14
11 0.5
27 0.15
28 0.15
29 0.06
7 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00509E1100000001

> <PUBCHEM_MMFF94_ENERGY>
-0.806

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 15123509211989174458
11401426 45 11674881095358659236
12714333 28 11602821302445136334
14123238 8 18272651242674437876
1420 363 18412266133799948950
14251718 22 17675924296263693148
15048467 5 11312054353174062162
15242439 84 12324246065869754100
15501527 16 10735873980493350303
17834072 33 17968099750332550828
17834072 8 11530483316163209026
17834076 25 18409730659759353210
18342897 14 13183019618201266122
187816 3 14851605479471434029
20281389 69 11672066328543968114
20645477 56 11095882661881679697
20645477 70 12540960877557813080
20719005 15 18411418406198085508
20724930 69 11455889161173382797
20767249 13 17821729433558466376
21130983 4 14548732933169551898
23218964 4 9151175350812669860
23402539 116 17458059344200921653
23402655 69 12324232871846135233
42788 4 18334294262547827700

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
15.06
0.84
0.7
2.44
0.04
-0.01
-3.99
1.98
-0.13
0
-0.06
-0.01
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
396.904

> <PUBCHEM_SHAPE_VOLUME>
141.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
