63257514
  -OEChem-04262419303D

 30 31  0     0  0  0  0  0  0999 V2000
   -1.2246    3.3144    1.0348 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1338    1.2285   -1.3747 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5173    1.7688   -1.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3405   -1.6980   -0.3313 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.4722   -2.5633   -1.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8540   -0.1269    0.2982 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1083   -2.3226    1.6171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1073   -1.6264   -0.5515 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2523   -0.3338    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515    0.8113   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    0.8733   -0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8648   -1.4079    0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0375   -0.3457   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    1.8661    0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4088   -0.4481   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0186    0.5572   -0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2436   -1.5911    0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081    1.7637    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940    0.6066    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.3741   -0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0099   -0.7001   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516   -0.7947    0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4888   -1.1559   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6278    1.4157   -1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340   -2.4238    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9564    2.5767    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1619    0.5619    0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0833   -0.8424   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784   -3.0936    2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1077   -2.2364    1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 24  1  0  0  0  0
 17 21  2  0  0  0  0
 17 25  1  0  0  0  0
 18 19  2  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 21 28  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
63257514

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
12
15
3
17
13
11
6
7
10
4
9
16
18
5
14
8
19
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 0.09
11 0.54
12 0.1
13 -0.15
14 0.18
15 0.13
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.19
20 0.19
21 -0.15
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.4
3 -0.57
30 0.4
4 -0.52
5 -0.52
6 -0.55
7 -0.9
8 0.91
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
6 10 13 14 15 18 19 rings
6 9 12 16 17 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>
03C53BAA00000001

> <PUBCHEM_MMFF94_ENERGY>
78.3351

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.754

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 17530969098821650236
10369192 42 16841883291900906960
10616163 171 18341331106669221135
10912923 1 18408326566631851320
11045515 52 18186236230054599205
11046707 91 18342454850802531349
11056379 131 18200323121210047325
11265709 11 18342738559473543761
11578080 2 18190434173902492333
12107183 9 17472418755627378000
12236239 1 18334299747231724589
12553582 1 18272077349202817055
12616971 3 18114184082087176728
12788726 201 18341618109595363443
13167823 11 18336548226882670290
13583140 156 17059196069544832810
13760787 19 18410295770065623657
14528608 73 18260274066303776524
14576447 43 18334855064817238462
14787075 74 18337959012281811260
15250474 111 18337100181683546826
15375462 189 18335422339623359481
15537594 2 18337121115501002715
17349148 13 17603866680972566048
17357779 13 16298385747219834468
17804303 29 18131630093262191377
17834072 33 18408325484157648316
18222031 100 17846205709507744197
19050596 39 18336265635399033752
19377110 9 18408035217778476720
19422 9 18337673014609072666
200 152 18260548926550705673
20028762 73 18262228938044508530
20281475 54 18336821992477402754
20291156 8 18411414038179422163
20511986 3 18261380122960733285
20645477 70 16153706467172335618
21054139 6 18333447660396772570
21267235 1 18411708711675315343
21650355 55 18201434753805329377
21709351 56 17895193239066082734
2297311 6 17917443024431418524
23366157 5 18051131686150819641
23402539 116 18409445869099532190
23557571 272 17489321754098020117
23559900 14 18272358785092396489
23598288 3 18270954627107647604
238078 22 18343305894082276177
34797466 226 17417820586190286492
351380 3 18340484560352279727
474 4 17822305612644636628
5104073 3 18202562882235469480
573450 72 18340204089980762680
602551 16 17632290211670373334
603831 33 18334855008887562138
6913067 236 17458614658066682364
7097593 13 17831855751104158442
7970288 3 18200304554404758431
9709674 26 18187934906799815434

> <PUBCHEM_SHAPE_MULTIPOLES>
394.22
11.03
2.77
1.1
3.99
0.45
0.09
-4.18
-1.18
-2.53
0.44
0.6
-0.05
-2.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
845.704

> <PUBCHEM_SHAPE_VOLUME>
218.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$