9719
  -OEChem-05261305353D

 31 32  0     0  0  0  0  0  0999 V2000
    5.4827    1.9704   -0.0012 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.0269    0.2653   -0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6042   -2.3864   -0.0022 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7583   -0.9031   -1.0846 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438   -0.8906    1.0899 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167    1.4347   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0868   -0.4415    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2054   -0.7285    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644    0.1186    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7659   -0.1457    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888   -0.7067    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171    1.5051   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9185    1.2407   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941    2.0662   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000   -0.4904    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446   -1.0649   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1673    0.2170   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4714   -1.5671    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0649    0.8144   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8464   -1.3323    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4399    1.0491   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3305   -0.0243   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3592   -1.7864    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990    2.2110   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   -1.4580    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8975    3.1484   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297   -1.7074    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1046   -2.5897    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4441    1.6977   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5288   -2.1784    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8044    2.0734   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  2  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 25  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 22  2  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9719

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
4
8
3
5
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.18
10 -0.14
11 -0.15
12 -0.15
13 0.18
14 -0.15
15 0.12
16 1.16
17 0.69
18 -0.15
19 -0.15
2 -0.18
20 -0.15
21 -0.15
22 0.18
23 0.15
24 0.15
25 0.37
26 0.15
27 0.37
28 0.15
29 0.15
3 -0.34
30 0.15
31 0.15
4 -0.34
5 -0.34
6 -0.57
7 -0.55
8 -0.55
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 6 acceptor
1 7 donor
1 8 donor
6 15 18 19 20 21 22 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
000025F700000001

> <PUBCHEM_MMFF94_ENERGY>
58.0279

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.42

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18122626047226264558
10595046 47 18341050825956805541
11315181 36 18131072654300339761
11524674 6 16917067776807102447
11719270 70 17846780689353890727
12107183 9 17835805192723628497
12166972 35 18335143111447911509
12236239 1 18344147012167022001
12516196 113 17917710214737201913
12616971 3 17917988412685410525
13073987 5 18413109472119406897
13167372 99 18271812289733640561
13167823 11 18410853291555072023
13533116 47 18272369771997975978
13685833 64 18408042913827094707
14170010 4 18335984242148391060
14251752 14 18335417942283723265
14251764 18 18410571811898018861
14341114 176 18408889550934545781
14933364 13 18409169922194260717
15183329 4 18411422791259435569
15196674 1 18410574002368308545
15250474 111 18129367358130228255
17844677 252 18410580578164088573
19427546 62 18190744339913964488
200 152 18201719561291266905
20028762 73 18343863303660449670
20281389 69 18334575742125837509
20645477 70 18410856555993883222
21130935 74 18343303682480509227
21150785 3 16877950451034585502
21267235 1 18411706460669067733
21279426 13 18336542720856124261
21315763 28 18411981365411412805
220451 1 18059860613988285671
221357 26 18408039597991360677
23035841 295 18335420162897697643
23081809 10 18060419136210219845
23402539 116 18272083916523882063
23522609 53 18119560719369685068
23536379 177 18411700989339707713
23559900 14 18340481287940485313
23569943 247 17387683917165396579
239999 70 18343024381005007806
29717793 49 18131355206316874525
3004659 81 18408044005197031300
3014965 18 18336261262874568799
328311 84 18186807980949248171
335352 9 18410575088963594215
3545911 37 18407760335713610917
4073 2 18041564757513475827
4214541 1 18410292506581607521
465052 167 18272655623842104894
5104073 3 18412265059942081257
542803 24 17418380207533094609
59755656 215 18261110734317529111
59755656 520 17385441038621172635
7495541 125 17775000241070757065
9971528 1 17967533501406799244

> <PUBCHEM_SHAPE_MULTIPOLES>
418.84
19.77
1.91
0.67
16.93
0.02
0
-1.78
0.01
-2.26
0
-0.37
-0.06
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
883.499

> <PUBCHEM_SHAPE_VOLUME>
236.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$