63187926
  -OEChem-04232414283D

 26 28  0     0  0  0  0  0  0999 V2000
    5.8422    1.6510   -0.2221 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7051   -1.7960    0.2574 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1925    2.1738    0.3577 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    0.7496   -0.1570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7031   -0.1153   -0.1180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058   -0.2447   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0630   -0.2896   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482    0.3473   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -1.0190    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1702    0.9635    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2352   -1.4089   -0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816    1.1810   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5242   -1.5784    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2936   -0.1568   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5641    1.0074    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291   -1.3649   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620    0.6309   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6287   -0.7311    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241    1.8837    0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808   -2.3747   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0469    2.2452   -0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6619   -2.6409    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1871   -2.2776   -0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6253   -1.1587    0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2319   -0.9591   -0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1846    0.7611    0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 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 15  1  0  0  0  0
 10 19  1  0  0  0  0
 11 16  2  0  0  0  0
 11 20  1  0  0  0  0
 12 17  2  0  0  0  0
 12 21  1  0  0  0  0
 13 18  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63187926

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.1
15 0.19
16 -0.15
17 0.18
18 -0.15
19 0.15
2 -0.08
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.4
26 0.4
3 -0.19
4 -0.57
5 -0.9
6 0.05
7 0.33
8 0.23
9 0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 5 cation
1 5 donor
5 2 4 7 8 9 rings
6 6 10 11 14 15 16 rings
6 8 9 12 13 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
03C42BD600000001

> <PUBCHEM_MMFF94_ENERGY>
52.3796

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.518

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18261388923670404821
10595046 47 18411416236849444774
10616163 171 18341332287795985103
11471102 20 18408039611472004142
12107183 9 17762055441252186786
12236239 1 18411417310923519671
12390115 104 17987534632245757689
12916748 109 18411143540769932954
13073987 5 18409167692662960291
13167823 11 18411134731834538126
13760787 19 18342737446623619430
14341114 176 18335426772230055763
14528608 73 18411702119069074404
15196674 1 18410573959386928618
15536298 74 18412545397079609166
17834072 33 18413105073951322990
1813 80 16877948209019329446
18186145 218 18114177510803323862
200 152 18272366486453625727
20645477 70 18340487768740303134
21065198 48 18410291389188354314
21267235 1 18410863148447065515
21652331 79 18408322181069425805
23402539 116 18343014536180011358
23402655 69 18413670223265583998
23558518 356 17173496063030164954
23559900 14 18270674393429083328
245318 6 16882461919412172268
2916195 48 18130217285551288872
29717793 49 18131067091315534166
300161 21 18336258011594563396
3004659 81 18409732825356813382
335352 9 18408324398469906558
34797466 226 17489033755192477044
3545911 37 18410012156253098404
4073 2 18041002877175807242
4214541 1 18411699859557664737
4340502 62 16515399686157602258
474 4 17967536817495863820
4990 188 18131641071346319206
5104073 3 18408323259100748306
542803 24 17346601871883604755
633830 44 18409165485424855686
7495541 125 17203038694521925299
77779 3 18411138026142805070
90127 26 18336277746958856130
9709674 26 18411987957137199263
9971528 1 17894632539675459628

> <PUBCHEM_SHAPE_MULTIPOLES>
358.92
12.25
1.88
0.65
0.42
0.04
0
3.92
-0.39
0.31
0.1
0.03
-0.02
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
777.658

> <PUBCHEM_SHAPE_VOLUME>
201.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$