194453
  -OEChem-04242403083D

 31 33  0     0  0  0  0  0  0999 V2000
    2.6720   -2.5242    0.2557 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9515    0.7416    2.1604 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301   -2.3173    0.4742 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5233    0.1872   -0.7777 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2049    1.8466    0.9281 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1344   -0.1851   -0.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816   -1.9952    0.4871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5786   -0.2060   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8475   -0.7349    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2854   -1.2482    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1199   -0.0717   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522    1.0037   -0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6675   -1.1858   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1787    0.0263   -0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368    1.1022   -0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6311    0.6513    1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8360   -0.1555   -1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8640    1.2932    0.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0689    0.4865   -1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5829    1.2108   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546    1.2217   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5868    0.8527    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6932    1.8463   -0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483    2.0354   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492   -0.7157   -2.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2638    1.8575    1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6287    0.4225   -2.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5428    1.7108   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362    2.1451   -0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    1.3674    0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1430    1.6316    1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 31  1  0  0  0  0
  6 22  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  2  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
194453

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
63
41
61
62
38
60
12
67
39
59
54
66
36
48
44
51
29
55
7
20
57
28
58
30
42
11
47
52
25
31
46
3
64
33
43
17
40
24
45
49
50
53
4
65
27
10
37
8
18
56
21
13
2
32
35
16
22
26
5
9
6
34
23
19
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 0.14
11 0.05
12 -0.15
13 0.18
14 0.08
15 -0.15
16 0.19
17 -0.15
18 -0.15
19 -0.15
2 -0.19
20 -0.15
21 0.34
22 0.66
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.02
31 0.5
4 -0.36
5 -0.65
6 -0.57
7 -0.41
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 5 6 22 anion
5 3 7 8 9 10 rings
6 11 16 17 18 19 20 rings
6 8 10 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0002F79500000001

> <PUBCHEM_MMFF94_ENERGY>
54.0145

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.758

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17676776456108561568
10906281 52 18335154106584846900
11089746 13 18059853969948315080
11543360 7 16487257672811483605
12236239 1 18130787816158423421
12403259 118 17458352961371963901
12507557 5 18261116296431838277
13140716 1 18044103564432699660
13533116 47 18342174411403906766
13583140 156 15647323169763560663
13631057 29 18198052776503395511
13675066 3 17385447617550622870
14251758 9 17821446863713411012
14350574 20 11383829376733665365
14739800 52 17774989177535501642
15081414 286 18261962855549344716
15209294 21 18341618126696098152
15238133 3 15213300772983661279
17980427 23 17775013413641170529
19489759 90 17489871544091993008
19784866 170 18040716965719087574
20511986 3 18271791407074658845
20871999 31 15051738577442990563
21033648 29 17241046492702204575
21452121 103 18261389997269686906
22182313 1 17677322793460642750
22950370 63 11169908386075721292
23402539 116 18272086114782526013
23536379 177 16988847155199500252
23559900 14 18267606714029231582
23569917 315 18408045129904833586
2767999 5 18411979174166111412
2838139 119 17918274255427985968
335352 9 18334013900331611654
34797466 226 15984827085772684316
34934 24 18408036321205562046
3545911 37 18408044017886962287
4072396 5 18187354425137479406
441001 317 17918277562499646937
474 4 18411703205358410781
5104073 3 18260274006100459771
5385378 56 18188492363262951875
59755656 215 18334577889841412606
7226269 152 18408886247973196604

> <PUBCHEM_SHAPE_MULTIPOLES>
418.89
13.3
1.99
1.16
7.94
1.1
-0.22
-7.66
-0.99
1.43
-0.36
-1.22
-0.31
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
916.854

> <PUBCHEM_SHAPE_VOLUME>
228.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$