54722207
  -OEChem-04262409313D

 41 42  0     0  0  0  0  0  0999 V2000
   -1.8577    0.8423    1.7790 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3110   -3.7305    1.0243 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919   -3.7695    0.3239 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1101    3.3687   -0.0131 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4757    2.3594    1.8056 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9518   -0.8196    0.3530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5700    1.1610   -0.1224 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7384   -0.1877   -0.9919 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558    3.9205   -0.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031    2.1842    0.4626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6143   -0.6290   -1.3092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475   -1.4460   -1.3282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8317   -1.0346   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889   -1.6822    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4370    0.0367    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5961    0.2776   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946   -0.9439    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5629   -3.0454    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8040   -1.5689    0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464   -3.6703    0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8300   -2.9321    0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6360   -0.7768   -2.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3035   -0.1805   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058    0.5413   -0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2522    2.4336    0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6674    1.8168   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4614    2.6199    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990    4.8549    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714    0.1204   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499   -4.7333    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2444   -0.3767   -3.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8696   -1.8396   -2.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5362   -0.2336   -2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4330   -0.9477   -1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155    0.4847   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2334    2.7736    0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6265    2.3196   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5141    0.3803   -0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613    5.8533   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    4.8454    1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343    4.6207   -0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3 18  1  0  0  0  0
  4 25  1  0  0  0  0
  5 25  1  0  0  0  0
  6 19  1  0  0  0  0
  6 23  1  0  0  0  0
  7 16  1  0  0  0  0
  7 25  1  0  0  0  0
  8 24  1  0  0  0  0
  8 38  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 27  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 26  2  0  0  0  0
 25 36  1  0  0  0  0
 26 27  1  0  0  0  0
 26 37  1  0  0  0  0
 28 39  1  0  0  0  0
 28 40  1  0  0  0  0
 28 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54722207

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
51
104
47
67
4
18
9
101
23
92
100
106
28
77
15
7
63
83
31
86
27
34
37
82
68
29
11
91
72
13
79
69
85
38
89
44
39
53
19
52
81
14
1
36
10
21
45
40
60
24
97
94
71
32
17
22
48
26
25
50
62
41
98
61
33
59
3
95
20
102
5
108
58
73
54
42
105
76
30
66
35
103
12
80
87
78
57
16
109
99
107
56
70
43
8
110
84
65
88
49
55
6
90
96
74
93
46
75
64

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.12
10 -0.57
11 0.31
12 -0.71
13 0.23
14 0.05
15 0.12
16 -0.09
17 -0.15
18 0.19
19 0.08
2 -0.18
20 -0.15
21 0.18
22 0.26
23 0.42
24 -0.06
25 0.96
26 -0.14
27 0.71
28 0.28
29 0.15
3 -0.19
30 0.15
37 0.15
38 0.45
4 -0.34
5 -0.34
6 -0.36
7 -0.34
8 -0.53
9 -0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0342FE9F00000002

> <PUBCHEM_MMFF94_ENERGY>
68.7394

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

> <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 18340189870066862528
13583140 156 17901678068758295571
13590594 115 17617099101328360970
13878862 14 17899396624548018949
13965767 371 17967802869471601614
14117953 113 17694216669278063653
14251764 38 18196936793364458468
14790565 3 18410017623847180137
14848178 96 18263638627524329484
15475509 8 17839472090026259846
17980427 23 18126822942500504050
20510252 161 17833554870405625090
20567600 9 18410570665569090228
21033648 29 16226332482899603559
22122407 14 17905057954422816945
23559900 14 18269558407340357686
24771293 8 18198040527457238034
283562 15 17901667390705836914
38570 142 18126307266924536071
437795 70 17770812060084779724
474 4 18337389323229303659
48014 12 16673309626131525396
5252454 2 18113902671577440246
59124914 9 18408045096155660738
6034566 193 18042422372288102381
6371009 1 18265872813518923380
9981440 41 18120643880240763498

> <PUBCHEM_SHAPE_MULTIPOLES>
518.84
11.05
5.86
1.32
1.53
2.26
0.2
9.25
2.82
-4.01
-1.65
1.5
-0.08
-2.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1085.559

> <PUBCHEM_SHAPE_VOLUME>
297

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$