4696
 OpenBabel05082101303D

 17 18  0  0  1  0  0  0  0  0999 V2000
   -2.2444   -0.0458    0.7797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408    1.1114   -0.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8180   -1.5754   -0.9821 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3760   -0.2475    0.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091   -0.5654    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3822   -1.0841    0.2818 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2037    0.8103   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2199    1.1670    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8199    1.6630   -0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1890   -1.1499    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659   -0.0835    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4112   -1.9106    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7789    1.9161    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418    1.0066   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6585    2.7084   -0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4169   -2.1750    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674   -2.2777   -0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6 12  1  1  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4696

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 -0.14
11 0.71
15 0.15
16 0.15
17 0.4
2 -0.23
3 -0.68
4 -0.57
5 -0.14
6 0.7
7 0.08
8 0.42
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
5 2 5 7 10 11 rings
6 1 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0000125800000002

>  <PUBCHEM_MMFF94_ENERGY>
15.6831

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.594

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8410450700682279067
13024252 1 17312825961305025841
16945 1 18410014295115247704
18185500 45 18267022949862621511
20871998 184 18271812328024089367
21040471 1 18193555571301047872
23402655 69 18048580544523157317
23552423 10 18187648050133545780
241688 4 18266453389928158177
2748010 2 18264771136947886524
29004967 10 17967260792521279200
369184 2 15554446279877212994
5084963 1 18272369823252811794
528886 8 18335417954466862531

>  <PUBCHEM_SHAPE_MULTIPOLES>
202.9
3.57
1.62
0.72
1.78
0.06
-0.04
-0.01
0.13
-0.68
-0.21
-0.24
-0.14
-0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
442.613

>  <PUBCHEM_SHAPE_VOLUME>
110.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
