26396
 OpenBabel05082101303D

 30 30  0  0  1  0  0  0  0  0999 V2000
    0.1918   -0.7672    0.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453    1.1795    1.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562   -0.7965   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7623    0.6174   -0.1508 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0764    0.2686   -0.0013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9023    1.6029   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5388    1.1447   -1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230   -1.6525    0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130   -1.5467   -1.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162    1.1164    1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3353   -0.4118   -0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3436   -0.7549    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7629    0.5721   -0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9057    2.5882   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449    1.7503   -1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5883    0.6040   -2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814    2.0231   -1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9885   -1.7148    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178   -2.6708    1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208   -1.2539    1.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6939   -1.0268   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290   -2.5268   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2485   -1.7010   -1.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468    0.5069    2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    1.7376    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081    1.8148    1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095   -0.6970   -1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2068    0.9010    1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2061   -1.2699   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3582   -0.5673    1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  6  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
26396

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
7
10
3
5
2
11
12
6
8
15
9
14
1
13

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
11 -0.29
12 -0.3
2 -0.68
27 0.15
28 0.4
29 0.15
3 0.28
30 0.15
4 0.28
5 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
1 2 donor
3 3 8 9 hydrophobe
6 1 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0000671C0000000A

>  <PUBCHEM_MMFF94_ENERGY>
46.1411

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11739946727673413823
12932764 1 18059858428145311426
13024252 1 16443349728028077125
14577589 140 18271808969518029886
14817 1 9131013871981207239
15557651 10 18194955236713159989
16945 1 18189632539593386100
20653085 51 15554446241175184304
207724 885 18040724636177159344
20871998 184 18411985753786814911
21040471 1 17971174946457778108
21501502 16 18270390702681692856
21922407 69 17557982028703715840
23419403 2 16467473185193674269
23552423 10 17822579424866473382
241688 4 18259982712264007329
2748010 2 18189047762536967348
369184 2 16773790385798534238
5084963 1 18408323272175579309
528886 8 17967813825585111386
68250623 7 17680745718901797797

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
3.51
1.78
1.3
2.44
0.03
-0.02
-1.1
0.56
-0.75
-0.11
-0.31
0.08
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
467.696

>  <PUBCHEM_SHAPE_VOLUME>
140.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
