643941
  -OEChem-04252404523D

 17 16  0     0  0  0  0  0  0999 V2000
   -2.2494   -0.5068    0.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727   -0.5925    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262    0.7526    0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463    1.1474   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618   -0.5684   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8300    0.2951   -1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9350   -0.5274   -0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110   -0.8754    1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8408   -1.3732    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688    1.4429    1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5501    2.1409    0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388   -1.5512   -0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616   -0.3171   -1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380    0.1640   -0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792    0.9367   -1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1466   -0.3848   -1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4794   -1.1782   -1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
643941

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
10 0.15
11 0.15
17 0.06
2 0.14
3 -0.29
4 -0.29
6 0.2
7 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0009D36500000001

> <PUBCHEM_MMFF94_ENERGY>
0.8765

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 16660363679666312534
14390081 3 11314303940731469367
16714656 1 17313103051130819675
20096714 4 8574438680740318216
23552423 10 15937513871867967515
24536 1 17024284397466249214
29004967 10 18411692210131207520

> <PUBCHEM_SHAPE_MULTIPOLES>
138.19
3.35
1.07
1
0.51
0.21
-0.04
-1.27
0.2
0.14
-0.01
-0.18
-0.04
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
248.396

> <PUBCHEM_SHAPE_VOLUME>
88.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$