91654
  -OEChem-10171906143D

 22 24  0     0  0  0  0  0  0999 V2000
   -1.7433   -2.8726    0.0011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4159   -1.1615   -0.0008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2036    2.0225    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6694   -1.2814   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8109    1.5688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4546   -0.4949   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3855    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658   -0.6101   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350    0.7823   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -1.1357   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5543    1.6577    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348   -1.3704   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735    1.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8634   -0.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7942    1.0180    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746   -0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3438    0.6637    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4886    2.7433    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9885   -2.4557   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2351    2.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1881   -1.3184    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3109    1.1581    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91654

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.18
11 -0.15
12 -0.15
13 -0.15
14 0.18
15 0.18
16 -0.15
17 -0.15
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
3 -0.18
4 -0.17
5 -0.17
6 0.08
7 0.08
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
1 5 acceptor
6 4 5 6 7 8 9 rings
6 6 7 10 11 14 15 rings
6 8 9 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0001660600000001

> <PUBCHEM_MMFF94_ENERGY>
49.8526

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18411408488818159027
10608611 8 18411978083223254232
10616163 171 18339927124946916902
10967382 1 18410575119165397990
11132069 177 18411132533132795744
11471102 20 18411978027657555428
11578080 2 16914804002065361603
12173636 292 18338513037087353093
12403814 3 17748542632647374261
12500047 106 18411975862477099448
13140716 1 18266173937664675200
13221675 6 18409728473694982522
13380535 76 18341894047937340191
14115302 16 18041566952183605191
14144814 61 18410292501790560346
14790565 3 18124602981327136305
15042514 8 18265338498598151107
15196674 1 18410575076099563556
15309172 13 18339370656219957977
15375358 24 18272368650842765022
15442244 35 18337952290573265706
15536298 74 18342175566327778376
16945 1 18338517567997937285
17804303 29 18412829079437362404
18186145 218 18260825951841064532
19591789 44 18409730625595280915
200 152 18060131051226099709
20510252 161 18272091582687253065
20645477 70 18270961232872629342
21029758 11 18343296007399980513
21267235 1 18410301327922349990
21501502 16 18410011061226341972
221490 88 18337398265735919850
23402539 116 18343013424427137903
23402655 69 18413387614227765620
23463225 33 18408604751674110636
23557571 272 18272942643273116540
23559900 14 18342737369809937198
2748010 2 18338520741925943767
2871803 45 18334288790464236351
335352 9 18266741277370143678
34934 24 18409724050242482650
350125 39 18410859876177864745
4214541 1 18410573976566856256
474 4 17169277133919894436
5104073 3 18410573968034964392
54173680 148 18265335203835748715
559249 180 18335414613462756866
69090 78 18410852140324183343
7364860 26 18268710700428068208
77779 3 18410576179969546596
8809292 202 18262520415208169346
9709674 26 18341618117937806886

> <PUBCHEM_SHAPE_MULTIPOLES>
343.72
8.39
2.41
0.61
1.78
0.66
0
-0.86
0
-1.73
0
-0.03
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
741.862

> <PUBCHEM_SHAPE_VOLUME>
190.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$