35331
  -OEChem-03262301003D

 21 23  0     0  0  0  0  0  0999 V2000
   -0.4565    3.0332   -0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503   -3.0594    0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5376    2.1851    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855   -0.8745   -0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8007   -1.7225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0697    0.4175    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953    0.4297    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022   -0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8900   -0.9045   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445    1.3929    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232   -1.3682    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927    1.4222    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2824    0.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2182   -1.3270   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6131   -0.3813    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8374    1.0278    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1912   -0.3233   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598    2.4812    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4851   -2.3771   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6165    1.7859    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2426   -0.6004   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
35331

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.18
11 0.18
12 -0.15
13 0.18
14 -0.15
15 0.18
16 -0.15
17 -0.15
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
3 -0.18
4 -0.18
5 -0.28
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 acceptor
5 5 6 7 8 9 rings
6 6 8 10 11 13 15 rings
6 7 9 12 14 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>
00008A0300000001

> <PUBCHEM_MMFF94_ENERGY>
38.832

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17906172106834527042
10608611 8 18412260640594968544
10616163 171 18339927112025091734
10967382 1 18410855494509025158
11132069 177 18339355370257284600
11578080 2 16842746416812482091
12173636 292 18338513015507067045
13140716 1 18410008806210236906
13380535 76 18341611447631692702
138480 1 16249128386826647937
14790565 3 18124604080854607769
15196674 1 18410855438801258724
15309172 13 18267313032001285881
15442244 35 18265330599931279930
15536298 74 18342176670097437220
16945 1 18266740186306109698
17804303 29 18340208492839062718
18186145 218 18268149768755419508
193761 8 17546164563701532806
19591789 44 18410576154474244371
19868273 325 18409727399868775477
200 152 18131060546386560117
20510252 161 18343022159989691321
21029758 11 18341888628258415589
21029758 27 18261120715884542685
21267235 1 18410020943814552514
21501502 16 18410291393810323642
2334 1 18410856606910810082
23402539 116 18343292674415564903
23463225 33 18408886252309822780
23557571 272 18272661155501285260
23559900 14 18270960151389988482
238 59 16093438703827041333
2748010 2 18340767156066937014
335352 9 18194401087342634582
34934 24 18338509858500200354
474 4 17168997849413402052
5104073 3 18410572855896891088
537710 114 18336834194226530037
54173680 148 18337955717614549371
69090 78 18412260640558051719
7364860 26 17980481487832464681
8809292 202 18262520410849911530
9709674 26 18341899575761035142

> <PUBCHEM_SHAPE_MULTIPOLES>
351.46
6.99
2.98
0.62
1.92
0.26
0
-0.15
0
-1.94
0
-0.03
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
755.454

> <PUBCHEM_SHAPE_VOLUME>
198.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$