57399155
  -OEChem-04192405203D

 35 36  0     1  0  0  0  0  0999 V2000
   -4.1528    1.4356    1.6417 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988   -1.4264   -1.5152 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7889   -1.3960    0.4683 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4963   -0.0249   -1.0559 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    1.2721   -0.9564 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    2.2121    0.6559 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204    3.2458   -0.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459    1.0541   -0.1073 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9877   -0.2027   -0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277   -1.4649   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060    1.3028   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1286    2.2832   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845   -2.0500    1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535   -2.0601   -0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0864    0.3832   -0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3400    0.4147   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793    2.2544    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6134    1.3660    0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330    2.2860    1.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0673   -3.2305    1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362   -3.2405   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3630   -0.5879   -0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930   -3.8258    0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9462    0.9434    0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0244   -0.2044   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628   -0.1954   -1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4403   -1.5947    1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0803   -1.6256   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8700   -0.3352   -1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    2.9836    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309    3.0349    1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446   -3.6859    2.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   -3.7056   -1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6126   -4.7452    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515    3.0129    0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 35  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 13 20  1  0  0  0  0
 13 27  1  0  0  0  0
 14 21  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 22  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 19 31  1  0  0  0  0
 20 23  2  0  0  0  0
 20 32  1  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57399155

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
101
110
93
84
35
77
90
64
98
47
7
40
45
71
102
78
65
68
63
52
105
103
99
37
91
34
100
96
13
94
19
86
36
95
39
72
73
42
50
88
33
76
43
87
104
38
5
79
107
66
22
9
74
29
67
8
55
80
2
57
61
41
3
56
75
113
108
44
20
109
27
46
53
58
10
112
11
14
32
25
89
62
70
31
18
30
83
69
111
4
48
26
28
51
59
106
12
23
17
92
85
15
82
21
24
49
60
6
81
16
97
54

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 -0.14
11 0.08
12 0.66
13 -0.15
14 -0.15
15 -0.15
16 -0.14
17 -0.15
18 0.18
19 -0.15
2 -0.34
20 -0.15
21 -0.15
22 1.16
23 -0.15
27 0.15
28 0.15
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.5
4 -0.34
5 -0.36
6 -0.65
7 -0.57
8 0.34
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 6 7 12 anion
6 10 13 14 20 21 23 rings
6 11 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
036BD77300000001

> <PUBCHEM_MMFF94_ENERGY>
56.2653

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.513

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18337383967251929397
1100329 8 18265603455072105794
11578080 2 17533501131950189532
12553582 1 18049728416669847718
12633257 1 17342642375993816843
12788726 201 17632861928274271417
13032168 30 17986395709438572849
13052359 8 17831012791000272200
13083527 12 18192127361636636778
13140716 1 18412268324201517616
13583140 156 18118144506007432369
14178342 30 18125711301921364600
14787075 74 17838051859729556965
17138139 8 17624955511330093647
20442098 301 18055073155529843851
20645477 70 18261101959598681549
21421861 104 18268159673118828905
22445834 79 18195820569480785433
2255824 54 18336558135641351540
23419403 2 13700588290449215520
23559900 14 18339632331033826801
238 59 18335434464653574810
352729 6 17835249213592117276
3797600 57 17918270969766961074
392239 28 18268715098099702170
6287921 2 18200868462140595890
6438718 38 17408540879734543510
7097593 13 18053109423457203848
90316 7 17472980597268317651

> <PUBCHEM_SHAPE_MULTIPOLES>
435.77
7.19
4.48
1.33
5.49
0.62
0.2
-0.12
1.18
-4.69
0.47
0.5
0.32
-1.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
924.882

> <PUBCHEM_SHAPE_VOLUME>
244.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$