43518587
  -OEChem-04162405073D

 27 29  0     0  0  0  0  0  0999 V2000
   -5.6004   -0.7667   -0.7999 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8215   -1.7022   -1.1676 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4786   -2.1779    0.7264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5122   -0.6047   -0.0945 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147   -2.0024    0.5667 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1874   -1.0347    0.3993 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6975    1.8296   -0.5112 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7727   -0.0512   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9551   -0.7445    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2727   -0.1294    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844   -0.0474    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4507    1.1991   -0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9733    1.2746   -0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564    1.8736   -0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295   -0.6194   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924    1.0782    0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1827   -0.0660   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1456    1.6319    1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2907    1.0597    0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5122   -1.6175   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204    1.8878   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056    2.9071   -1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194    1.5322    1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2302    2.5056    1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2604    1.5015    0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913    2.6061   -1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5286    1.3011   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 23  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43518587

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 0.29
11 0.1
12 0.1
13 -0.15
14 -0.15
15 0.19
16 -0.15
17 0.18
18 -0.15
19 -0.15
2 -0.19
20 0.4
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.4
27 0.4
3 0.24
4 -0.6
5 -0.41
6 -0.41
7 -0.9
8 0.1
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 cation
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
5 3 5 6 9 10 rings
6 11 15 16 17 18 19 rings
6 8 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
6

> <PUBCHEM_CONFORMER_ID>
02980A7B00000001

> <PUBCHEM_MMFF94_ENERGY>
65.5979

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.845

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18272086080981683675
10616163 171 18271810176293349751
10912923 1 18343586226808500945
11471102 20 18259704510453205388
11578080 2 18125690505395188649
12107183 9 17763748693596386393
12236239 1 18342739610991399541
12553582 1 17971748870591243858
12670546 56 18343580741797984809
12788726 201 17918000486123134153
13167823 11 18413108346827276143
13533116 47 18411696591240682883
14251717 144 18333730217372536090
14386348 63 16298389058639540985
14739800 52 17846203510812082608
14790565 3 17971488531412646564
15196674 1 18410013213010569765
15375358 24 16587742057627622337
15442244 35 18265899055695015176
15536298 74 18412267224906225928
15669948 3 17917709128152498639
17349148 13 18131628972301971103
17492 89 18341899558781957207
17834072 33 18411418423093144151
1813 80 18118131264691733158
18186145 218 17312824861682673986
18681886 176 17917711331655357044
19050596 39 18413390921109659169
200 152 18412541029266459893
20279233 1 16298386872495958177
20511986 3 18341314648296247737
20612939 158 18187368735857727172
20645477 70 18114175320106271694
20715895 44 17837212576525092537
21065198 48 18413110541518615289
21267235 1 18411990138969646239
2255824 54 18333739017913428462
22646028 1 18341892983064882569
23048698 100 18407478855782569545
23402539 116 17917702488544535181
23402655 69 18410576197059868676
23557571 272 16343716434380245601
23559900 14 18335418010311947953
23598291 2 18340210682765929503
29717793 49 18201999898143686583
312423 11 18340499897490056771
34797466 226 16701746063584467600
3545911 37 18334579091783161773
474 4 18115592680931284508
5104073 3 18411141324893908713
573450 72 18130786720656991321
602551 16 16200141149183369295
67856867 119 18341323491744751696
77492 1 18342740710503020809
8272917 22 18334017194202203742
9709674 26 18341902852937288711
9981440 41 17617371131561419696

> <PUBCHEM_SHAPE_MULTIPOLES>
359.81
10.62
2.01
0.98
4.04
0.15
0.05
0.24
-0.83
-1.43
0.14
0.52
-0.1
-2.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
781.903

> <PUBCHEM_SHAPE_VOLUME>
196.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$