5281163
 OpenBabel05082101313D

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.9604   -0.6592   -0.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902    1.5603    0.4376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1388    0.3473   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776   -0.5488   -0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3390    0.5185    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9611    1.5446   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6145   -0.8854    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2841   -0.5360    0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0369   -1.3415    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4404   -1.4214   -1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694    0.3456   -1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0346    1.3935   -0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6859    2.4033    0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800    1.8096   -1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490   -1.6845    0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3050   -0.5126    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440    0.3317    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1695   -1.4259    1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0923   -2.2550   -0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7067   -0.6122   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4107   -1.5717    1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5281163

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
8
18
4
9
2
17
12
3
15
6
19
13
16
5
7
10
11

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
15 0.15
2 -0.57
3 -0.12
4 0.28
5 0.71
6 0.14
7 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 6 hydrophobe
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
0050958B00000008

>  <PUBCHEM_MMFF94_ENERGY>
15.2451

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18271799121141929546
12716758 59 18193277386316654770
12932764 1 17531531971254748180
14128692 85 18337121145407557108
20201158 50 18413388735082503863
20711978 1 18337672022234386917
20711985 344 18040701559776943805
21040471 1 18047467825179355269
21061003 4 17846503629624145738
23552423 10 18114747130508399565
29004967 10 17989490693052866382

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
4.66
1.54
0.72
1.6
0.38
-0.04
-1.81
0.11
-0.97
0.03
0.18
0
0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
322.921

>  <PUBCHEM_SHAPE_VOLUME>
109.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
