8815
 OpenBabel05082101303D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.1514    0.0271    0.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508   -0.5863   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245   -0.8068   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845   -1.6774   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388    0.7111   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063   -0.1737    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -1.4710    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398    0.9175   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2128    0.3125    0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    1.3789    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6877    1.3680   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203   -0.9330   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958   -1.7363    0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4709   -2.6931   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0639    1.5937   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640   -2.3249    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710    1.9503   -0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942    0.2506    1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628    1.9326    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408    1.8802   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7011    1.3517    0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2445    2.1421    0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330    1.4770   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8815

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 0.28
11 -0.3
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.14
22 0.15
23 0.15
3 0.28
4 -0.15
5 -0.15
6 0.08
7 -0.15
8 -0.15
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 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>
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>
0000226F00000004

>  <PUBCHEM_MMFF94_ENERGY>
35.8647

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18260550017298312525
10608611 8 18335980861829657685
11543360 7 15410606038443920488
12346645 44 18411136943700172840
12932764 1 17346589798952269987
13380535 76 18410854364985750603
14325111 11 18410856581119900803
14897335 6 18412821374371437543
15775835 57 18343022185880749049
16945 1 18408038528523125598
18186145 218 18130798866529293472
193761 8 17689998938357464948
21040471 1 18338800129564664974
23235685 24 18410288129439967394
23402539 116 18201993348645789428
23402655 69 18270387292936687165
23559900 14 18130511920692747020
2748010 2 18337113349904972711
528886 8 18411695491386001323
53812653 166 18342453759575104192
63268167 104 18342461400501090003
7364860 26 18198061383142881774

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.91
1.66
0.64
0.65
0.21
0.01
-3.05
0.23
-0.15
-0.04
0.11
-0.01
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
449.085

>  <PUBCHEM_SHAPE_VOLUME>
129

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
