643941
 OpenBabel05082101313D

 17 16  0  0  0  0  0  0  0  0999 V2000
   -1.7737   -1.1629    0.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4208   -0.5436    0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146    0.7962   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3173    1.5546   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   -1.6648   -0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357    1.1578    0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4941   -0.1372   -0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3938   -0.6991    1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873   -0.5785    1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3572    1.1570   -0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066    2.5158   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7869   -2.5557    0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4533   -1.4126   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -1.9462   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0453    1.0665    1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678    1.9269   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099   -0.1034   -1.4651 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>
0009D36500000023

>  <PUBCHEM_MMFF94_ENERGY>
7.5655

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17473274175605150326
18185500 45 18340763848799746247
20651381 6 18411134697500933175
21040471 1 17473258773836732456
21922407 69 16056011607142322974
24536 1 18339632348176395809
29004967 10 18335419131398820793

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
2.26
1.84
0.72
0.06
0.06
0.01
0.65
0.08
0
-0.12
-0.07
0.02
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
250.122

>  <PUBCHEM_SHAPE_VOLUME>
87.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
