842066
  -OEChem-06192423173D

 21 21  0     0  0  0  0  0  0999 V2000
   -4.5322   -0.1275    0.9827 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -1.6831   -0.0469 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174    1.3832   -0.2902 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982    0.8356   -0.0546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1448   -0.7060   -0.2361 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5706   -0.5608    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700    0.7241    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   -0.3586   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638   -1.0371    0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8624    1.9678    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2321    0.1552   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5409   -0.5928   -0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6733   -0.2051    0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980   -1.6390    1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375   -1.6502   -0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5678    2.0366   -0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2167    2.8513    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4271    2.0006    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -1.7091   -0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4141   -1.6779   -0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0563   -0.3033   -1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
842066

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.29
10 0.18
11 0.57
12 0.35
19 0.37
2 -0.08
3 -0.57
4 -0.57
5 -0.49
6 -0.14
7 0.05
8 0.44
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000CD95200000001

> <PUBCHEM_MMFF94_ENERGY>
15.2258

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335976502337619053
11062470 55 12679457586368065871
11471102 20 18411414020651438973
12032990 46 18339362938290684702
12932764 1 17821716230776484887
14252887 29 18201157642457459826
14325111 11 18410852183142078525
14344429 50 18409451380085989486
14445660 50 18201728379339128011
15775835 57 18201722919792155461
17844478 74 18186520986396236565
18186145 218 18343302582461887980
18522853 276 18272367551114963433
19050596 39 18342458153637845203
19422 9 18060136582991145623
200 152 18201143400440313055
20645477 70 18411127018453076639
20871998 22 18127413346000646766
21501502 16 18269549618893433862
23402539 116 17846488210950074421
23402655 69 18341043051981519693
23557571 272 16878219767285987647
449060 62 18339928228547562668
7364860 26 18343016727257014084
8809292 202 18186525427208181267

> <PUBCHEM_SHAPE_MULTIPOLES>
236.84
7.69
1.64
0.74
5.53
0.36
-0.08
-0.31
-1.48
-1.46
0
0.45
-0.03
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
457.755

> <PUBCHEM_SHAPE_VOLUME>
147

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
