5364579
 OpenBabel05082101313D

 17 16  0  0  0  0  0  0  0  0999 V2000
   -1.3836   -1.4331   -0.3289 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841    0.2401   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1366   -0.2682   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3092   -0.6043    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103    1.7094   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561    0.6470    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727   -0.2909    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855   -1.6503    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    2.0068   -1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901    2.2999    0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087    1.9851   -0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0858    0.0456    0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6008    1.2368   -0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243    1.3041    1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9909    0.7758    0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264   -0.6482    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2578   -0.8061   -0.6799 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  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 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>
5364579

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
5
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
2 -0.12
3 0.49
4 -0.29
5 0.14
6 0.06
7 0.14
8 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 5 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>
0051DB6300000003

>  <PUBCHEM_MMFF94_ENERGY>
9.8726

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18338237046540857164
18185500 45 18408321098811403242
20096714 4 18337962293362167953
21040471 1 18270688549767553345
23552423 10 18118404174849014372
24536 1 18192418895442377539
29004967 10 17676214545705699856
5460574 1 9223225243478396442

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
3.2
1.4
0.67
0.96
0.33
0.02
-0.37
0.45
-0.23
-0.21
-0.05
0.03
-0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
252.555

>  <PUBCHEM_SHAPE_VOLUME>
88.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
