114233
 OpenBabel05082101313D

 34 34  0  0  1  0  0  0  0  0999 V2000
    2.5049   -1.3018   -0.7179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355    0.0950   -0.7588 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3586    0.3144    0.6428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5487    1.4089   -0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6244   -1.1005   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535    1.1561   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578   -0.6736    1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569    0.2677   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6810   -0.4049    0.3719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5577   -1.0200   -0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278    0.6844    1.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7951    0.5743    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104   -0.1313   -1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192    0.9971    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7871    1.9977    0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894    2.0577   -1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028   -1.5827   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983   -1.8894    0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373    0.6722   -1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4793    2.1185   -0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3311   -0.2048    1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003   -1.5630    1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2509    1.0611   -0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9817   -0.9897    1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359   -1.7803    0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6271   -0.7990   -0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4117   -1.4529   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793   -0.1172    1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7616    0.8766    1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934    1.6042    1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9103    1.3302    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7447    0.0353   -0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    1.0736   -0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0797   -2.1050   -0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 34  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  6  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  1  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  1  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
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
114233

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
34 0.4
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0001BE3900000012

>  <PUBCHEM_MMFF94_ENERGY>
34.9409

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334857212142435911
10353120 184 17967821500449095852
11062470 55 8286204963299170563
11769659 78 18131062723560854991
12032990 46 18259706704854523931
12491281 212 17988655068236469769
12897270 3 14634869729997272487
12932764 1 18187926127580154746
13581323 91 17561079241532630407
14144814 61 18272087192824338408
14325111 11 18342174449177313065
14993402 34 18335133224184594279
15309172 13 18334016077305153851
15310529 11 16917343740480454089
15775835 57 18334009475977167593
16945 1 17530689796507638649
17844478 74 17530970163388315005
18186145 218 18271529697753650614
19422 9 18272373048741641354
20201158 50 18186800292293084834
20279233 1 17313101960124613731
20711983 171 17203332165363327737
207724 885 18410015429160602761
21293036 1 17894907455556685374
23402539 116 18187351130755099694
2748010 2 17972023756813081620
3248919 1 18059563668307272530
369184 2 16343695534720866279
5084963 1 18411131455101168665
528886 8 18410287038650298994
57812782 119 16630522934204340937
63268167 104 18261391199823749465
7364860 26 18123750017526817828

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
5.65
1.32
1.04
0.79
0.06
0.21
-0.55
0.01
0
-0.19
-0.32
0.02
-0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
468.278

>  <PUBCHEM_SHAPE_VOLUME>
145.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
