69285818
  -OEChem-04262408433D

 45 47  0     0  0  0  0  0  0999 V2000
   -5.7865   -0.1961    0.4126 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467    1.2069   -0.8797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754   -1.1230   -2.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418   -0.2340   -1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027   -2.4390   -1.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3395    0.8890   -0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869   -2.2490   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2662   -0.5452   -0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0617    1.7010    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3863    1.3899    0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9884    0.2667    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965    1.8832    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689   -2.1709   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632   -2.1494    1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1201    2.2880    1.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    1.5413   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4007   -1.9933    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685   -1.9718    2.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505   -1.8938    1.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9792    1.5173    1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6719    1.2474   -1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3304    1.1995    0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0229    0.9295   -1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    0.9057   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8175   -1.3584   -2.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3142   -0.5901   -2.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832   -3.0388   -2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728   -3.0417   -1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304   -1.4222   -1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257    2.5981    0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764    1.5677    1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5705    2.9661    0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0099   -2.2461   -1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368   -2.2167    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9916    2.7340    1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4409    1.7355    2.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4928    3.1158    1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4770   -1.9409    0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403   -1.8954    3.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983   -1.7566    2.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5854    1.7452    2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521    1.2700   -2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9759    1.1802    1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4299    0.7025   -2.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9042    0.6580   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  9  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  2  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 13 33  1  0  0  0  0
 14 18  2  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69285818

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.11
10 -0.14
11 0.11
12 0.42
13 -0.15
14 -0.15
15 0.14
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
29 0.15
3 0.14
30 0.15
33 0.15
34 0.15
38 0.15
39 0.15
4 -0.14
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
5 0.14
6 0.08
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 2 acceptor
6 16 20 21 22 23 24 rings
6 4 6 8 9 10 11 rings
6 7 13 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
042137BA00000001

> <PUBCHEM_MMFF94_ENERGY>
71.0832

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18261678060604929944
10674148 151 18201732721873071164
12035759 4 18055890312092513415
12156800 1 16376409381718798690
12422481 6 18047726262489372826
12592029 89 17967529090686148465
12633257 1 17240480338181005904
12788726 201 17616543194862315943
13140716 1 18048592917490109809
13583140 156 14924208457114848070
14251751 93 18202567293441240245
14251757 17 17060074613437000460
14341114 328 18334295362091195179
14787075 74 18115870874790487679
14910302 57 11963926193043458816
14955137 171 18053943953220665530
15209289 33 18410854408067266428
18769570 83 12750701507863818003
20567600 347 18335145288515782530
20691752 17 17822018562061449230
20905425 154 18266179431033621172
21421861 104 17975145248665437265
23419403 2 17328929370109522190
23558518 356 17763454415338295485
23559900 14 17626672596864263839
2637199 183 18272095989107342686
3052486 1 16951997121599877323
3411729 13 18265627489440348201
35225 105 17764349336035318353
392239 28 17968099681444574875
404807 14 16120527419852385566
4340502 62 18040721385382840475
465052 167 16950850305370964929
469060 322 16227156209854944778
474 4 18259705600952762404
57091435 65 18269554936162893566
59755656 215 18341898485060556917
6287921 2 18128528284613009526
9981440 41 16834295690258050440

> <PUBCHEM_SHAPE_MULTIPOLES>
493.98
9.01
3.05
1.8
4.05
1.11
0.14
-4.97
1.18
-0.68
0.68
-0.33
0.69
-1.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
1049.637

> <PUBCHEM_SHAPE_VOLUME>
282.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$