56780
  -OEChem-10171907473D

 21 23  0     0  0  0  0  0  0999 V2000
   -2.5946   -2.3670    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5776    0.2046    0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3342   -1.4428    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0847    0.7795   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281    0.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6437   -0.4947   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288   -0.7882   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497    1.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567    1.4290    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146   -0.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7833   -1.3955   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3333    1.6669   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539    0.3707   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7315    0.8471    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894   -0.5405   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    2.9032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508    2.5097    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980   -2.4729   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961    2.5299   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103    1.4869    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905   -0.9645   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  8 16  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  2  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56780

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.18
11 -0.15
12 -0.15
13 0.18
14 -0.15
15 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
3 -0.28
6 0.14
7 0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
5 3 4 5 6 7 rings
6 4 6 8 10 12 13 rings
6 5 7 9 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0000DDCC00000001

> <PUBCHEM_MMFF94_ENERGY>
30.5203

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411133619633200272
10616163 171 18412547647178664550
10967382 1 18410855438679738054
11132069 177 18411414037820810688
11471102 20 18410570678074229540
12032990 46 18410299111629216723
12251169 10 18410292493068717906
12932764 1 17458616787964012558
13140716 1 18410854403576841347
13221675 6 18409730642669258795
13380535 76 18412544284435244175
14115302 16 18260275165493456045
14144814 61 18338234869119090720
14325111 11 18410573963972293088
14790565 3 15595282537634682901
15196674 1 18410855503088390759
15442244 35 18194399992279117018
15536298 74 18342457036983147988
16945 1 18338517417637100198
17802600 8 18410568462034823392
17804303 29 18340209566459521974
18186145 218 18040428902025252542
18522853 276 18413386519032197608
193761 8 16320905205677117798
200 152 18059848459505189997
20510252 161 18200313204399683897
20528008 55 18411978057474302569
20645477 70 18341330007062498711
20871998 184 18201722885627804135
21029758 11 18343576344279215345
21267235 1 18410583863613447530
21501502 16 18410012143642457584
221490 88 18337679710553037282
2334 1 18266741461763729542
23402539 116 18271235054771311533
23402655 69 18341886347636095549
23463225 33 18408604747236725020
23557571 272 18199762490554640814
23559900 14 18413385437069398754
2748010 2 18339641260228234374
3312278 4 18410858793075609123
335352 9 18194683661588269470
34934 24 18410004464114442251
474 4 17241620579464048628
5104073 3 18411136960911652442
528886 8 18411414024930556059
53812653 166 18271802462558109056
57096353 35 18337111297179377588
69090 78 18412822473967500287
7364860 26 18270117903607660822
8809292 202 18334861636038229571
9709674 26 18342179933819402030

> <PUBCHEM_SHAPE_MULTIPOLES>
306.56
7.07
2.06
0.62
0.16
0.36
0
0.21
0
0.72
0
0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
675.254

> <PUBCHEM_SHAPE_VOLUME>
168.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$