45056
 OpenBabel05082101303D

 31 31  0  0  1  0  0  0  0  0999 V2000
    0.3288    2.1338   -0.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721   -0.2171   -0.0984 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0145    1.0616    0.4560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0716   -1.4621    0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1066   -0.0788   -0.3582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5105    0.9512    0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5274   -1.4791   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1517   -0.2768    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6316   -0.0998   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073   -1.5196   -0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8733    0.9867   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6156   -0.1976   -1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321    1.3308    1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528   -1.4947    1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892   -2.3916    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8398    0.2157   -1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9775    1.9311    0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437    0.6429    1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006   -2.0650   -1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285   -2.0154    0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504   -0.3391    1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0486   -0.8287   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9717   -0.3648    0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0472    0.8823   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5994   -1.6144   -1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958   -1.4767   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841   -2.4360    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949    1.1969   -1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9564    0.8734   -0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959    1.8618    0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1064    1.9544   -1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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  8  1  0  0  0  0
  2 12  1  6  0  0  0
  3  6  1  0  0  0  0
  3 13  1  1  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  6  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  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>
45056

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
2
5
3

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

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <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>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000B00000000004

>  <PUBCHEM_MMFF94_ENERGY>
27.066

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411420600831473647
11206711 2 18119535336301830454
12032990 46 18410299086081316331
12524768 44 18412269428066290662
12897270 3 18412830213466776262
12932764 1 17313380110765170491
13380535 76 18410572933464939826
14128692 85 18200028585369307397
14325111 11 18411136922425724913
14993402 34 18410294717882947845
15219459 52 18335146413807562196
15775835 57 18186519938086443807
16945 1 18271524298689726225
18186145 218 18187925045433077559
18619055 16 18408881836898780774
193761 8 17761774370176598051
20201158 50 18412543236436720206
207724 885 18409452483575969377
21293036 1 18335417989063971103
21501502 16 18200320905386353784
23235685 24 18411694417818153073
23402539 116 18271793597434386735
23402655 69 18341035364596598037
23463225 33 18339079285317084018
23552423 10 18264208182783835422
241688 4 18338799987925534152
2748010 2 18410579525875917578
369184 2 18411419501035054834
5084963 1 18200308793420395130
528886 8 18410005576294609787
63268167 104 18410575101938023745

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.67
1.82
0.73
0.65
0.16
-0.03
-0.56
0.65
-0.52
0.07
0.05
0.04
-0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
426.938

>  <PUBCHEM_SHAPE_VOLUME>
134.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
