16441
  -OEChem-04262406133D

 25 25  0     1  0  0  0  0  0999 V2000
   -3.9407    0.6125    0.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1037    0.0384    0.3371 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3418    1.1487   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986   -1.3414    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1412    1.1527   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5617    0.0807   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320   -0.2234    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0041   -1.3491    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4993    0.3397    1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037   -0.1030   -1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908   -0.3558    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821    0.2149    1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4149    1.0162   -1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741    2.1316   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8594   -2.0661    0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8156   -1.7148   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6832    1.7830   -0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2561    1.6139    0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4821   -2.3251    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2779    1.3074    1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3976   -0.4417    1.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5459    0.3564    0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0639   -0.0698   -1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306   -0.2881   -2.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5896   -1.3841    0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16441

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 -0.3
11 0.5
19 0.15
2 0.14
23 0.15
24 0.15
25 0.06
4 0.14
5 0.14
6 -0.28
7 -0.12
8 -0.29
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 3 4 5 7 8 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>
0000403900000001

> <PUBCHEM_MMFF94_ENERGY>
10.5981

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 17821723953233106768
10219947 1 18260268542516715677
11062470 55 16773797012896044833
11132069 177 18412542119750296609
11543360 7 15841256125924476349
12032990 46 18339371841541507431
14325111 11 18411982472584534395
14993402 34 18187653517421231053
15310529 11 16226042310059794942
15775835 57 18408881849957814610
16945 1 18408606967460425967
17846911 113 18412255138430418337
18186145 218 17846224332021793705
19026448 4 16845293851819615943
19026448 5 16081370769342968315
193761 8 17688589360113490807
20201158 50 17918280848408123718
20279233 1 17989209265389484774
20645464 45 18059567018740420746
20645476 183 17459485496745160054
20645477 70 16486980557131652878
23235685 24 18408882936473692495
23402539 116 18201142313428536548
23463225 33 18114739343869958994
23552423 10 17680996502089664596
23559900 14 18342746239144003732
2748010 2 18120092775754156127
369184 2 16056884640981397942
528886 8 18409727370009700339
53812653 166 18342731927310790065

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.82
1.25
0.9
1.11
0.13
-0.05
-0.66
0.41
0.34
-0.03
-0.88
-0.03
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
440.158

> <PUBCHEM_SHAPE_VOLUME>
129.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$