26068
 OpenBabel05082101303D

 31 31  0  0  1  0  0  0  0  0999 V2000
    0.4268    1.5688   -1.1029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1425   -0.2377    0.4311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6385   -0.1171    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916    1.0976    0.2354 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4785   -1.3629   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0892    0.9998    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -1.2850   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246   -0.4344    0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2599    0.9588    1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447    0.2767   -1.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3290   -1.4646    0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214   -0.5186    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1769    1.8712    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895   -1.4645   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2417   -2.3176    0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2752    1.4320    1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735    1.5931   -0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707   -0.8523   -1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296   -2.2949   -0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169   -0.8935    1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152   -0.4175    0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9407    1.9732    0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3530    0.9521    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195    0.7805    2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2176   -0.2213   -2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830    1.3582   -1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8763    0.0321   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1064   -1.8333    1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185   -1.3673    0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343   -2.2354   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449    2.4448   -1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  1  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
26068

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
5
3
7
1
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
31 0.4
4 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
4 3 9 10 11 hydrophobe
6 2 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
000065D400000005

>  <PUBCHEM_MMFF94_ENERGY>
40.0658

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18335414690418500010
12138202 97 17532911849425473871
12423570 1 14824672898951377192
12524768 44 18268430135535739103
12696612 119 18336275629381645521
12716758 59 17532358782112665979
12932764 1 17749108863802783202
15775835 57 16845570941455369595
16945 1 18268712714392566608
19973954 147 18343025496931178465
20201158 50 18338507556466353438
20653091 64 18188499089197262802
21040471 1 18200032987826823898
23235687 12 18114467846007188369
23552423 10 18335427897332126299
241688 4 18334576815186737993
2748010 2 18411699889501168590
29004967 10 18411418393102271586
3248919 1 18343293760657116786
369184 2 17894904118382992195
5084963 1 18188204432913160099
528886 8 18342455898400128882

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.65
1.63
1.09
0.18
0.11
0.24
0.38
-0.65
0.12
0.05
-0.37
-0.2
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
432.798

>  <PUBCHEM_SHAPE_VOLUME>
132.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
