55937260
  -OEChem-04232422143D

 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>
55937260

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
147
66
136
142
161
27
101
140
113
85
83
42
80
109
121
79
53
111
15
94
123
70
86
150
154
117
59
9
116
41
144
78
37
130
6
146
26
119
138
23
10
128
107
98
125
104
64
50
63
96
133
58
158
145
152
69
124
127
141
105
151
110
118
134
28
106
159
36
100
39
148
73
132
32
3
8
45
91
90
99
153
48
135
81
108
47
17
97
156
55
16
40
129
160
44
61
67
139
57
62
157
143
93
122
126
114
60
52
7
33
162
72
115
54
18
77
43
103
137
49
25
131
102
89
74
5
38
21
35
155
112
84
149
24
11
65
19
34
163
46
76
20
12
2
87
30
82
68
22
29
95
31
13
75
56
92
71
4
88
14
120
51

> <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>
1

> <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>
035588EC00000001

> <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

$$$$