65450526
  -OEChem-05102410523D

 27 29  0     0  0  0  0  0  0999 V2000
    1.6039   -3.2624    1.0641 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    2.7392   -1.0356 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6426    0.5237   -0.3781 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521   -1.2058   -2.1618 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0449   -2.3778   -0.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682   -0.8732    0.2325 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624    1.6177   -0.6411 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8071    1.8737   -0.7362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6422   -1.3135   -0.9277 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3255   -0.7038    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334    0.0221    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163    0.5103   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3918   -0.1880   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4167    0.6611   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181   -1.7290    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9106    1.1327    1.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2671   -0.4079    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249   -1.5874    0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4273    0.7123    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460    2.0330    1.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2045    1.8230    0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601   -1.8045   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442    1.3027    1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3477   -0.3300    0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2574   -2.4261    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7756    2.8924    2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0114    2.5227    1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  2  0  0  0  0
 16 23  1  0  0  0  0
 17 18  2  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
65450526

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
12
20
33
24
34
35
23
19
22
16
30
4
7
3
27
18
21
15
36
31
25
29
11
2
26
28
17
8
14
13
6
5
9
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 0.1
11 0.1
12 0.29
13 0.13
14 0.29
15 0.18
16 -0.15
17 -0.15
18 -0.15
19 0.19
2 0.44
20 -0.15
21 -0.15
22 0.4
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.19
4 -0.52
5 -0.52
6 -0.6
7 -0.51
8 -0.51
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 cation
1 6 donor
1 7 acceptor
1 8 acceptor
5 2 7 8 12 14 rings
6 10 12 14 15 17 18 rings
6 11 13 16 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
03E6B21E00000001

> <PUBCHEM_MMFF94_ENERGY>
76.8118

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.939

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18342735230145986579
10616163 171 18272653437118506783
11578080 2 17982132739681427800
11640471 11 18271541800797865952
12236239 1 18342737381961395272
12553582 1 17972595481707169690
12788726 201 17774730788098138553
13009979 54 18271526395177345842
13134695 92 17603299328904519460
13538477 17 18201997716010168875
13583140 156 17968671406353492809
13965767 371 17263584109917771936
14115302 16 18201716228417783225
14178342 30 18339350882206650538
14251764 3 16226040128226977689
14790565 3 18188508929885924540
15442244 35 18266462010112020472
15669948 3 17988921158946228871
16752209 62 17774996839683271259
17492 89 18341336655777803086
1813 80 17975701585018179222
18186145 218 18187076278396660246
192875 21 18408316705413514944
20645476 183 18411982421540883435
20715895 44 17763745387026475897
21267235 1 18339934726801420098
21639500 275 18187079594195613908
2255824 54 18333739000812661066
23402539 116 18412259528704815038
23557571 272 16988849337000883512
23559900 14 17274262713075625062
23598288 3 18202283624010613207
23598291 2 18269000777896614450
3082319 5 18413109480508679792
4340502 62 17749685017223969427
474 4 18261116279098800136
633830 44 18336838549813731998
6992083 37 17979921509943288227
7097593 13 18195526995771171138
7615 1 18412259541014548184
77492 1 18342738498790029232
7832392 63 18339367344721155256
84936 182 18269557298690851512
90525 40 18130792205129943583
9981440 41 17834110132599754080

> <PUBCHEM_SHAPE_MULTIPOLES>
398.95
7.76
3.08
1.27
1.17
0.64
-0.18
-0.7
-0.69
-1.58
0.08
0.87
-0.05
-2.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
855.241

> <PUBCHEM_SHAPE_VOLUME>
223.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$