7749
  -OEChem-05042402333D

 17 16  0     0  0  0  0  0  0999 V2000
    0.7197   -0.4543   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600    1.3951   -0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882   -0.8518   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8679    0.4002    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4884    0.1839   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9689   -0.2195    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1179   -0.4536    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4816   -1.4668   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702   -1.4863    0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537    1.0341   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8501    1.0323    0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201    0.4181   -0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7427   -0.9932    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1066    0.4006    0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169    0.1690    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1375   -1.1064    0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411   -1.1048   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7749

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.06
4 0.28
5 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
00001E4500000001

> <PUBCHEM_MMFF94_ENERGY>
0.9126

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18412826893161767815
23552423 10 18188213109042698334
29004967 10 18337114561212175267
5460574 1 9295292741737367074

> <PUBCHEM_SHAPE_MULTIPOLES>
132.32
4.55
1.01
0.59
1.01
0.21
0
-0.93
0.02
-0.15
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
235.828

> <PUBCHEM_SHAPE_VOLUME>
86.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$