57399207
  -OEChem-05052417013D

 32 33  0     1  0  0  0  0  0999 V2000
    4.8544    2.5785    0.9479 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8262   -1.2984   -1.6059 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686   -0.6644   -0.7932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4741   -3.2631    1.5633 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1033   -3.0900   -0.0598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9425   -1.4531   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012   -1.2849    0.2293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7322   -0.1906   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593    0.1011    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7435    0.6982   -1.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378   -2.6255    0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378    0.0907   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1980    1.2817    1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4821    1.8788   -1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262   -0.2413   -0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1369    1.1922    0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2093    2.1706   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7137    0.5281   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243    1.9617    0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129    1.6296    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345   -1.8088   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4659   -2.2327    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -0.7069    1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4566   -0.5821    1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    0.4837   -2.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7636    1.5093    1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4905    2.5712   -2.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384    1.4766    0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7841    3.0901    0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7119    0.2572   -0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524    2.8197    1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0523   -4.1264    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  1  0  0  0  0
  4 32  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  2  0  0  0  0
 10 25  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57399207

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
22
32
53
7
38
8
51
28
36
39
45
9
15
14
21
55
40
2
50
19
43
23
30
17
24
5
35
10
26
16
48
18
56
29
49
37
42
54
52
20
33
11
34
13
6
31
47
3
41
12
44
4
27
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 -0.15
11 0.66
12 0.08
13 -0.15
14 -0.15
15 0.19
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.19
20 0.18
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.5
4 -0.65
5 -0.57
6 0.14
7 0.34
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 11 anion
6 12 15 16 18 19 20 rings
6 8 9 10 13 14 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
036BD7A700000001

> <PUBCHEM_MMFF94_ENERGY>
51.7791

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.513

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18116737156587149645
10498660 4 18336255774312852029
1100329 8 16824182910670294944
12403259 415 18410865368623222300
12730499 353 18335989654155025385
12788726 201 17173788524122178186
13134695 92 17615669753465844303
13140716 1 18335415729721626811
13294875 104 18268411474066186698
13464514 151 18343023298335216542
13583140 156 16299211549019159860
13878862 14 17684073692415035709
14178342 30 17969784283851357274
17980427 26 18341035334015096366
18186145 218 18341337729487127540
18219364 16 18410014342834960121
19049666 15 18339653346641186834
19784866 34 18341610404107757017
19784866 9 18116997676160154866
20510252 161 18195244644831888315
20671657 1 18193550069906962019
20832881 197 18124324809285180134
21279426 13 18272097093647277956
21401589 2 18270398424558203033
21524375 3 18410292544883080295
21731228 192 18334011726508414731
21864079 5 17844253909055141025
22122407 14 17768552499366080241
22182937 141 18341337798475616753
23402539 116 17907848853719479383
23536364 44 17547869455602427366
23558518 356 18265895937517480255
23559900 14 18273500066263010734
25 1 18340773658473473358
27216 239 18334576880260477121
283562 15 18194109949048872723
469060 322 18041844042911121451
474 4 18343580741824404177
495365 180 17679852718682702631
56616090 46 18410008858425200672
5895379 119 16767606522161924441
633830 44 18271807886864440077
6442390 28 18334870436874689987
7226269 152 18342454812438184280
7364860 26 18194117404747854951
7808743 9 18043264633034895020
81228 2 17829614207698989891
84936 182 18267299842072245841
9981440 41 17915166039456796714

> <PUBCHEM_SHAPE_MULTIPOLES>
388.58
8.63
3.35
1.25
1.16
2.08
0.05
-8.35
-0.7
0.51
-0.99
-0.25
0.09
1.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
820.807

> <PUBCHEM_SHAPE_VOLUME>
218

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$