5365811
 OpenBabel05082101313D

 17 16  0  0  0  0  0  0  0  0999 V2000
   -1.0857    1.6212    0.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6538   -0.4588   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7078    0.6343   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306   -1.5533    0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7261    0.4329   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538   -0.2218    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -0.4546    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876   -0.8835   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190    0.0091   -0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899   -2.0821    0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714   -2.2838    0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684   -1.1361    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546    0.8431   -1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826   -0.6117    1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2055   -1.5288    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936   -0.0314   -0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6190    0.0012    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  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>
5365811

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
14
2
10
3
9
6
8
7
5
4
12
13

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
13 0.15
14 0.15
2 0.06
3 0.49
5 -0.14
6 -0.29
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 4 hydrophobe
1 7 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>
5

>  <PUBCHEM_CONFORMER_ID>
0051E0330000000E

>  <PUBCHEM_MMFF94_ENERGY>
9.2099

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
14128692 85 17896605174635399838
21040471 1 18052827935548053380
23552423 10 18113900498107508782
24536 1 18340477890040715468
29004967 10 18196087965638816547

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
3.49
1.39
0.76
2.36
0.07
-0.03
-1.36
0.07
-0.84
0.27
-0.12
0.01
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
249.17

>  <PUBCHEM_SHAPE_VOLUME>
89.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
