110543
 OpenBabel05082101313D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -0.6573    1.2607   -0.5417 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090    0.0880    0.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8185   -1.5205   -0.7821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887    0.5047   -1.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203    0.4441   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230    0.9192    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313    0.3048    1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490   -1.0267   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8796    0.6836   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314    2.3713    0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8342   -0.8903    1.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242   -1.8723   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527   -1.2665    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9634    0.1018    1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433    1.1752    1.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2497    2.5543    1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    3.0166    0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7428    2.6747   -0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4416   -1.8094    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8361   -0.7250    1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9394   -1.0593    2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3441   -2.9471   -0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689   -1.7911    0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
110543

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
15
17
18
16
20
8
14
19
6
21
12
3
10
7
1
9
11
5
13
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.23
10 0.14
12 -0.14
13 -0.07
2 -0.15
22 0.15
23 0.15
3 -0.57
4 -0.57
5 0.09
6 -0.06
7 0.06
8 0.54
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 2 5 6 8 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0001AFCF00000011

>  <PUBCHEM_MMFF94_ENERGY>
42.7052

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

>  <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 18336558173831645387
12138202 97 17458336391245769439
12696612 119 18342468010250010498
14617773 55 17701245078072573063
15219456 202 18260269659350806433
15775835 57 18198914792785563136
16945 1 18341613702700409182
17841504 4 18336554819467500922
17990270 104 18337672997070526898
20201158 50 18189895327178025755
20715346 28 18187363259268171669
21061003 4 18196665003153618498
2748010 2 18337103596213507156
31174 14 18337408109479033857
5084963 1 17845919754363204813
63268167 104 18341887476753259282

>  <PUBCHEM_SHAPE_MULTIPOLES>
244.06
4.13
2.03
1.05
1.1
0.26
-0.14
-0.1
-0.94
-1.3
0.01
0.84
-0.07
0.43

>  <PUBCHEM_SHAPE_SELFOVERLAP>
504.373

>  <PUBCHEM_SHAPE_VOLUME>
138.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
