55433297
  -OEChem-04252407583D

 45 47  0     1  0  0  0  0  0999 V2000
    1.8033    4.1511   -0.0064 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2807    1.0238    2.1032 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396   -1.7948   -0.3404 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3609   -3.2675   -1.8908 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708    2.5721   -1.8682 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320   -2.4909   -1.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890   -1.7827   -0.5067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9396    1.1279   -0.2258 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3636   -2.4305    1.2243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494    1.2890   -0.5111 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9222    2.5083    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0923   -0.0026   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0471    2.2952    1.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9277   -0.2117    0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120   -1.0558   -1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0388    1.7944   -0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5676   -1.4539    1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396    1.5009   -0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5485   -2.2839   -1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1875   -0.1409   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3777   -2.4826    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799    0.1794   -0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3070    2.5023   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0550    0.8606    0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148    2.1821    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929   -1.7775    2.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9531   -2.8119    1.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4433    1.5095   -1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9054    2.7623   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802    3.3803    0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869    2.0080    2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3620    3.2258    2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682    0.5266    0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2647   -0.9198   -2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2254   -1.6379    1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000   -0.5977   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8782   -3.4362    0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0762    0.6338    0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030    2.9506    0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478   -0.8731    2.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9908   -2.4714    3.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0366   -1.5275    2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -3.4100    2.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272   -1.9236    1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5626   -3.4296    0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4 19  1  0  0  0  0
  5 16  2  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 33  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  2  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 17 21  2  0  0  0  0
 17 35  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 37  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55433297

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
22
66
72
103
93
99
75
71
105
117
60
28
77
112
91
94
106
34
111
58
17
109
97
9
78
114
90
107
80
48
57
43
98
16
21
85
69
31
44
20
6
102
81
87
47
82
50
61
115
39
29
95
116
49
100
53
83
92
51
70
101
96
64
41
79
1
14
110
62
56
89
18
30
108
37
24
11
84
113
54
67
8
55
32
19
23
12
73
104
88
7
4
65
5
25
86
2
74
46
10
38
36
63
76
42
35
33
59
15
68
45
52
26
27
13
40

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.18
10 0.44
12 -0.14
13 0.23
14 0.1
15 -0.15
16 0.54
17 -0.15
18 0.09
19 0.19
2 -0.33
20 -0.01
21 -0.15
22 -0.15
23 0.18
24 -0.15
25 -0.15
26 0.36
27 0.36
3 1.45
33 0.37
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.19
5 -0.57
6 -0.65
7 -0.65
8 -0.73
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
6 12 14 15 17 19 21 rings
6 18 20 22 23 24 25 rings
6 2 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
2

> <PUBCHEM_CONFORMER_ID>
034DD85100000003

> <PUBCHEM_MMFF94_ENERGY>
55.9521

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.555

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 17833262395616853181
10928967 22 18187369774797402706
114674 6 18114742749884461634
11552529 35 18131631201168568405
12107183 9 18198921214215579137
12422481 6 18126034627565758123
12553582 1 18192148196691690782
12596599 1 18340204077095821946
12633257 1 18272376313075119997
13004483 165 18343020038940400497
13103583 49 18199200489847235176
13533116 47 18338244876878291249
13583140 156 17846206795744989273
14100547 121 18202570562196241359
14705955 166 16768147507731683448
14787075 74 17695346271452327669
14844126 61 17322648800914578378
150020 26 17202499813502434670
15537594 2 18116166488509165594
17492 89 18340491161484716663
17818456 19 18201733812272544497
17974551 9 15693512321775075834
1813 80 17604159193746585709
20511986 3 18057877134046330477
20764821 26 17749688379471809906
20775530 9 18407758148768168221
21033648 29 13973423330669361555
21197605 99 17687470478194688594
21315759 227 17604999310903712571
21421861 104 18340495546619575449
21673915 165 18339644537414907702
235170 7 14273752710887190906
23559900 14 18342451551846284997
3117164 225 18270132210101675537
3737641 26 18118695309745724714
392239 28 17771058590348025568
4283 87 18335697239126692914
463206 1 18260836990044470890
5104073 3 18272651234137582696
5486654 36 18338243669380564105
5895379 119 18272082829665879122
6287921 2 18273496784038221198
6823239 73 17916607353087527190
7097593 13 18341903982344863029
86090 222 17169289193887057323
9709674 26 18335425728384048379

> <PUBCHEM_SHAPE_MULTIPOLES>
530.37
10.83
4.63
1.76
1.16
0.71
-0.61
-6.03
-2.61
-1.48
0.19
0.61
-0.7
-2.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
1095.148

> <PUBCHEM_SHAPE_VOLUME>
308.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$