9738
 OpenBabel05082101303D

 27 26  0  0  0  0  0  0  0  0999 V2000
   -0.0140   -1.1690    0.0576 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154   -1.7993   -1.1292 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5605   -2.3009    0.8886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1205   -0.2079   -0.7156 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752   -0.1598    0.7934 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055    0.7291    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438    0.7602   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1849    0.0612    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216    1.9611   -0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349    0.0964   -0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378    2.0287    0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    1.0698    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640    1.0595   -0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7054   -0.6423   -1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7372    0.3125    1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7800    0.7629    1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8090   -0.2837   -0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605   -0.8018    1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3015    2.4529   -1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7949    2.6909   -0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104    1.7031   -1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7276    0.7936   -1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7537   -0.2199    0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9371   -0.7833   -1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    2.5272    1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094    2.7400    0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219    1.8141    1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9738

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
5
4
6
9
10
8
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 1.56
14 0.36
15 0.36
2 -0.33
3 -0.7
4 -0.9
5 -0.9
6 0.27
7 0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
3 6 8 9 hydrophobe
3 7 10 11 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000260A00000005

>  <PUBCHEM_MMFF94_ENERGY>
-6.9791

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18272933804098688966
10857977 72 17822300106216695785
11132069 177 18268427009284526155
15775835 57 18411138038932923825
19973954 147 18122061180962659008
20653085 51 17989212589414408658
21028194 46 18411420622032113968
21524375 3 18411974780145113446
22802520 49 18269565007987712280
23211744 41 18410289207582273239
23235685 24 18412544314294156944
23526114 1 18121779430833702431
305870 269 18188480260055427250
5084963 1 18342173375488366569
81228 2 17832700545195859867

>  <PUBCHEM_SHAPE_MULTIPOLES>
207.12
4.46
2.23
0.99
0.15
0.24
-0.04
-1.99
0.03
0.05
0.1
-0.03
0.07
0.78

>  <PUBCHEM_SHAPE_SELFOVERLAP>
363.98

>  <PUBCHEM_SHAPE_VOLUME>
137.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
