20861
  -OEChem-09042104133D

 20 20  0     0  0  0  0  0  0999 V2000
   -3.5847   -0.6248   -0.2067 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775   -0.0057    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8548   -0.1298    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7941    1.2543    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5794   -1.1496    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5792   -0.2565   -0.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3853    0.2268   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5873    1.3706    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020   -1.0332    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8257    0.3479   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452    0.7391    0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901   -1.0004    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052    2.1530    0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0222   -2.1370    0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2433   -1.1421   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6581   -0.3453   -0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4005    0.6203   -1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269    2.3593   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042   -1.9380    0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2285    1.3701   -0.2801 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>
0000517D00000001

> <PUBCHEM_MMFF94_ENERGY>
20.3489

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17775284979979765871
11062470 55 13695869220622970175
11206711 2 18335414621704473589
12032990 46 18412268349871295819
12897270 3 18410007706619519956
14128692 85 18341891943614225213
14325111 11 18410008823316376136
14911166 2 18408885143886448775
14993402 34 17967256403196552094
15310529 11 16515675624462427840
16945 1 18408880732949741433
193761 8 17688872359624256554
20645476 183 17604160310638594014
21040471 1 18408878568302016041
21293036 1 18334861631906441716
23235685 24 18408036303740440320
23402539 116 18341322319513663302
23402655 69 18122321525312431149
23552423 10 18043811102881848116
2748010 2 18120651598091037955
5084963 1 18272368672111970657

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
5.12
1.26
0.74
0.13
0.16
-0.05
-0.73
-1.08
-0.17
0.06
0.36
-0.02
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
410.382

> <PUBCHEM_SHAPE_VOLUME>
116.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$