1549040
 OpenBabel05082101313D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.0153   -0.6382   -0.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804    0.3752    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600    1.3417   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5581   -0.9321    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7048   -0.3063    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2826    1.0010   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.2729    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3805    0.7300    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4231    0.1859   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2874   -0.8837   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022    0.3994   -0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750    2.3647   -0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567   -1.6990    0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9436    1.8005   -0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082   -2.2923    0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810    1.5244    1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4261    0.5400    0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103   -1.8453   -0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9383   -0.6452   -1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2772   -0.9906   -1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9612    1.2004    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    0.7762   -1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9019   -0.0408   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 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>
1549040

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 0.14
11 0.28
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
2 0.03
3 -0.15
4 -0.15
5 0.08
6 -0.15
7 -0.15
8 -0.18
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0017A2F000000002

>  <PUBCHEM_MMFF94_ENERGY>
37.3741

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17968100802356931876
11062470 55 17240486900854064956
11206711 2 18188209801580446093
11401426 45 18409160009056281152
11769659 78 17560796602382639679
12138202 97 16877946065904767883
12897270 3 18334851719327598741
12932764 1 18272927194249502481
14128692 85 18202275940118655585
14325111 11 18336270058951617328
14576447 43 18269825553589238159
14911166 2 18334016103101116918
14993402 34 18413107268568783126
15775835 57 18335421236238595037
16945 1 18259705592389260232
18186145 218 17385448687224293866
19026448 4 16271924891880153600
193761 8 17687194492185370048
20281407 28 14476961181467523717
21119208 17 18343860013899259749
21293036 1 18260267464295288630
23235685 24 18259985972223195832
23402539 116 18411976932456569884
23402655 69 18335129853120726189
2748010 2 18046357597549965240
528886 8 18334294266489237443

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.86
1.29
0.86
0.83
0
0.1
0.2
1.74
-0.01
-0.05
-0.4
0.12
-0.49

>  <PUBCHEM_SHAPE_SELFOVERLAP>
450.15

>  <PUBCHEM_SHAPE_VOLUME>
129.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
