48888
  -OEChem-10171907083D

 22 24  0     0  0  0  0  0  0999 V2000
   -2.4815    2.9550    0.0008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001   -1.9032    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3040   -1.1844   -0.0010 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0401    1.4328   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423   -1.4138    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669    0.6224   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681   -0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494   -0.6035    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506    0.7871   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3187    1.2366   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205   -1.5532    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013   -1.2177    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030    1.5721   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4726    0.4525   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3737   -0.9401   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7552   -0.4335    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    0.9590    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0359   -2.6373    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708   -2.3028    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334    2.6563   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4525    0.9254   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489    1.5795   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 13 17  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
48888

> <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 -0.15
15 0.18
16 0.18
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>
0000BEF800000001

> <PUBCHEM_MMFF94_ENERGY>
45.8096

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18339353085245252546
10608611 8 18412541007354182728
10616163 171 18411982425234795447
10967382 1 18194401319001784327
11471102 20 18337669814768863878
11806522 49 18336264634254870191
12032990 46 18410576209965693930
12403259 226 18341044198416410881
12507560 40 18272926138014692672
12916754 54 18412266155179852985
13140716 1 18339355241339856528
13288520 33 18412266108214859038
13583140 156 14692574278035490451
13675066 3 18060129921723462826
138480 1 15672667595858359049
13862211 1 18411415146049577567
14115302 16 17677056870376088791
14144814 61 18410855455901805384
14790565 3 15307051083451519579
15042514 8 18339081617838292783
15196674 1 18410855477318638948
15442244 35 18265331712106036146
15536298 74 18341894121484423624
16945 1 18338799038727179397
17492 89 18410573946529381491
17802600 8 18412541028702048408
17804303 29 18412829079405629436
18186145 218 17821721754215125822
19422 9 18334861614805797636
200 152 18202280324974504567
20510252 161 18342739619850639217
20645477 70 18411701006604382166
21267235 1 18410582798509219266
21501502 16 18409451366642061032
221490 88 18336552719624092890
2306618 200 18201726115654116609
23175994 123 17203610354922003280
23402539 116 18343577473923958887
23463225 33 18408886243667134196
23557571 272 18272940396646505005
23559900 14 18412818101670005904
2748010 2 18411698768382783645
2871803 45 18261667160083570507
312423 11 18261970616475970924
3286 77 18408882958186055484
335352 9 18266741281470075060
350125 39 18411141333183473840
4214541 1 18410856521180503084
465052 167 18198631119345240503
474 4 17096656602824022636
5104073 3 18412544318668123024
559249 180 18191300486365168354
69090 78 18272085028287720671
7364860 26 18268992175373065392
77779 3 18410576180254311772
8809292 202 18261115209225013386
9709674 26 18411143536681181230
9981440 41 17396704658795210976

> <PUBCHEM_SHAPE_MULTIPOLES>
343.72
9.08
2.41
0.61
3.93
1.14
0
-3.7
0
-1.94
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
740.991

> <PUBCHEM_SHAPE_VOLUME>
191.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$