65710500
  -OEChem-04162403593D

 23 23  0     0  0  0  0  0  0999 V2000
   -1.4096   -2.5729    0.8139 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3080    1.1332    0.6845 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1276    1.3438   -0.5334 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9616   -0.3733    0.5209 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5293    0.9365    1.5237 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276   -1.5386   -1.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4155    0.3142   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7013   -0.4952   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557   -0.5438   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1323   -0.1599   -0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8406    0.3576    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9536   -1.0137    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6022    1.0936   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448   -0.6139    0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937    1.4932   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7150    0.6394    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400    0.7691    0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.1166   -1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9911   -0.9447   -1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5252   -1.3238    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9763    1.7686   -1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8869   -1.2783    1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469    2.4723   -0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 21  1  0  0  0  0
 14 16  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65710500

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
11
31
32
34
28
30
14
8
17
33
10
21
24
27
22
16
29
7
13
26
15
12
20
2
23
3
4
5
25
9
18
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 0.09
11 1.02
12 0.18
13 -0.15
14 -0.15
15 -0.15
16 0.18
2 -0.18
21 0.15
22 0.15
23 0.15
3 -0.34
4 -0.34
5 -0.34
6 -0.57
7 0.06
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 6 acceptor
6 10 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03EAA9A400000001

> <PUBCHEM_MMFF94_ENERGY>
33.6707

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18409737248793079917
11265709 11 17832430074347926075
11543360 7 12463280432225286744
12119455 92 18060135427354766719
122479 349 18343302586725258646
12251169 10 18186523215146588157
12596602 18 16878234129261363001
12633257 1 18333447659774033680
12670543 26 10591767524729767753
13214271 11 18343584049481608461
13675066 3 16732986405706613957
13897977 58 18187090597643616932
14178000 29 8790299120670004977
14420673 8 17970062241440218234
14445660 50 18114465655716279222
14911166 2 11455881435218164169
15042514 8 18041852817376788059
15048467 5 16558471890719767369
15219456 202 18270688566900235967
15295992 7 17988636441200735920
15375462 189 16588016918602669152
16945 1 17824283544026434687
17846911 113 18410858741937038549
1813 80 15213306262131739334
187816 3 12247676063500818613
20374829 77 9007053539944982681
204376 136 17918275354933955807
20510252 161 18337956675761579977
20645477 56 18335423456472981917
20645477 70 17203056171044514198
21119208 17 13326852227520293985
212916 134 18410282601933206483
21452121 103 18193841449178165833
21618674 25 18202568341534547191
21637258 2 13912614913426463833
21650355 55 18114465664559343407
22854114 59 18273217482425231845
22926399 37 16271927112488950561
23402539 116 18408598189296515463
23403322 49 10665216051772822848
23500284 214 18272091586839632841
23557571 272 18270417086655340303
23559900 14 18337127673985129590
27216 239 18129936909384196001
2748010 2 17391083539015621991
2871803 45 9655578508788450292
351380 180 18201997716015625697
42 15 17603869987622597536
474 4 16200146625446064656
5104073 3 18260828254286615552
58807428 26 18186806838097882283
7364860 26 18048881784585799155
90316 7 17603303735056071821

> <PUBCHEM_SHAPE_MULTIPOLES>
305.32
9.41
1.82
1.08
4.66
1
0.03
-4.07
-3.39
-1
-0.12
0.32
0.07
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
617.42

> <PUBCHEM_SHAPE_VOLUME>
180.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$