55360494
  -OEChem-04252406003D

 46 47  0     1  0  0  0  0  0999 V2000
   -1.7998    5.0722   -0.3400 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1034   -0.3399    1.5082 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598    2.1206   -1.4750 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9518   -1.0073    0.9016 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618   -3.0149    1.1836 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7939   -0.7307    2.7225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237    0.4296    1.5824 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8286   -1.7096    0.5464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7525   -1.5676   -0.0800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2823   -1.7069   -0.4411 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0390   -2.6242   -1.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5404   -2.1564    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631   -2.1200   -2.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363   -4.0941   -1.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9220   -0.5222   -1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2336    0.5857    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9819   -1.9745    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725    0.8521   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5396    0.1320    0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157    1.7721   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0694    1.2772    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4279    0.8647   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041    2.5049   -0.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0101    2.0512   -1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7904    2.6625    0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2906    3.2436   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828   -0.6830   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8162   -2.5911   -2.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274   -2.6255    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301   -1.0757   -2.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170   -2.7114   -3.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1763   -2.1881   -1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6597   -4.5130   -0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399   -4.6965   -2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0803   -4.2307   -0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9195   -0.6241   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060   -0.6839   -1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6025   -1.1108    0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7751   -2.5352    1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5391   -2.6213   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074    2.1512    0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4585    0.6476    1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4446    0.5110   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3789    3.4290   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7018    2.6216   -1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9492    3.1963    1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 18  1  0  0  0  0
  3 26  1  0  0  0  0
  4 19  1  0  0  0  0
  5 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 41  1  0  0  0  0
 21 25  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  2  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  2  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55360494

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
96
18
108
86
6
83
121
67
60
93
94
99
116
92
32
89
21
39
111
114
119
30
62
36
46
115
81
10
77
100
104
87
80
84
65
29
98
105
103
95
19
107
20
63
88
45
15
118
17
42
13
59
47
51
2
102
68
75
33
120
106
55
54
23
122
97
90
69
110
48
66
123
24
72
85
49
44
8
117
53
11
41
5
16
78
40
73
64
61
35
91
58
113
79
37
70
101
25
52
74
76
57
56
9
34
50
26
38
28
12
22
7
31
71
3
14
43
112
109
4
82

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.06
10 0.42
12 0.57
15 0.48
16 -0.01
17 0.3
18 -0.14
19 0.19
2 1.45
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.1
29 0.42
3 -0.08
4 -0.19
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.57
6 -0.65
7 -0.65
8 -0.91
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
3 11 13 14 hydrophobe
5 3 18 21 25 26 rings
6 16 19 20 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
034CBBEE00000001

> <PUBCHEM_MMFF94_ENERGY>
38.1032

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.614

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 16613594582548285842
11221954 11 18340488842239118263
12054548 360 17836364117897229344
12156800 1 15222098145727222996
12788726 201 18261668289390859968
13149001 5 17623874339207389759
13583140 156 17024309617778274249
14251751 93 18408884014521299700
14251757 17 17986412017714232998
14713325 29 18338252560210864538
14787075 74 17100872220129756315
15664445 248 16685109589077789622
17093844 170 17548126732801989060
17921350 177 17536299346188144964
19315092 285 16445564265011861235
19930381 70 15526867646572394926
20600515 1 17678191584183784631
20775438 99 16473699848538892255
22907989 373 18337375132799477325
23419403 2 16838594488906607463
23558518 356 18122616159788835301
35225 105 18194094486564714637
5081480 168 17196589792389341109
5895379 119 18409439281369267400
6287921 2 18120677750469150605
81228 2 17123638707847383511
90525 40 18412260661774113668

> <PUBCHEM_SHAPE_MULTIPOLES>
513.87
6.78
5.57
1.82
2.64
1.39
0.16
4.13
0.06
-3.12
-1.85
0.69
-0.86
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
1027.127

> <PUBCHEM_SHAPE_VOLUME>
308

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$