20861
 OpenBabel05082101303D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.6677   -0.3069   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -0.3309    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158   -0.6446   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298    0.9968    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4215   -1.3652    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803    0.6134   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697    0.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4338    1.2904    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9422   -1.0715    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7915    0.5622    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0596   -1.2420    0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0589   -1.2413   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6005    1.8484    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448   -2.4028    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5267    1.2248   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364    0.3193   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269    1.2243    0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525    2.3298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535   -1.8933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682    1.6302    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  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  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  2  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20861

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
5
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.42
13 0.15
14 0.15
18 0.15
19 0.15
2 -0.14
20 0.06
3 0.14
4 -0.15
5 -0.15
7 0.09
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 6 hydrophobe
6 2 4 5 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0000517D00000004

>  <PUBCHEM_MMFF94_ENERGY>
24.0831

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410295795829996677
11062470 55 18408322185390630348
12032990 46 18410864243352405199
12932764 1 15625930998218406572
13380535 76 18410292527581937202
14325111 11 18410856525311797152
14993402 34 18411418422966511228
15310529 11 16733253578162647536
16945 1 18410573972329865766
193761 8 17690280829740320454
21040471 1 18410574032422497639
21293036 1 18410292518801630980
23235685 24 18411695487043457160
23402539 116 18200864119653878868
23402655 69 18195509421593385797
23552423 10 18116713117670965852
2748010 2 18122625217146816532
369184 2 16443342074823649464
5084963 1 18343019964997574257
528886 8 18412258454261267258
53812653 166 18342734161036707824

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
5.2
1.33
0.61
0.16
0.06
0
-0.42
0
0.11
0
0.03
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
411.425

>  <PUBCHEM_SHAPE_VOLUME>
116.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
