52240695
  -OEChem-04232402583D

 38 40  0     0  0  0  0  0  0999 V2000
    3.0871    0.0615    2.9781 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7529   -0.9646   -2.0960 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375   -3.0929   -1.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1488    1.2553   -1.0938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799    1.1339    1.1092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064   -1.7709    0.6857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047    0.0331    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7774   -1.4614   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471    0.8010    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568   -2.2620    0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9823    1.9262   -0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363    1.8363    0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0701    2.5837   -1.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802    2.4321    1.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423   -2.2338   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350    3.1709   -1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    3.0977    0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8138   -1.6442   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378   -1.1546    1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6635   -1.5804   -1.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116   -0.6016    1.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374   -1.0273   -1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3613   -0.5379    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3168    0.1008    1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6476    0.4977   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7770   -1.9115   -0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4168   -1.5371   -1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2171   -2.2123    1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585   -3.3141    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5632    1.1205   -2.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802   -1.0514    1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2069    2.6384   -2.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234    2.3813    2.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729    3.6932   -1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789    3.5627    0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081   -1.2211    2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494   -1.9514   -2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3565   -0.1094    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 30  1  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52240695

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.11
10 0.3
11 -0.15
12 0.23
13 -0.15
14 -0.15
15 0.54
16 -0.15
17 -0.15
18 0.09
19 -0.15
2 -0.19
20 -0.15
21 0.11
22 0.19
23 -0.15
3 -0.57
30 0.27
31 0.37
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 0.03
5 -0.57
6 -0.73
7 0.18
9 0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 3 acceptor
1 4 donor
1 6 donor
3 4 5 9 cation
5 4 5 9 11 12 rings
6 11 12 13 14 16 17 rings
6 18 19 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
4

> <PUBCHEM_CONFORMER_ID>
031D213700000001

> <PUBCHEM_MMFF94_ENERGY>
37.1621

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.703

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17478916895159775864
10498660 4 18264493892513845823
12035758 1 18044352986633242649
12156800 1 15666377641563656869
12403259 226 18056475041614485130
12422481 6 18051106371454945496
12553582 1 18335143042675115473
128993 33 17040376617885869996
13140716 1 18337397157771527355
133893 2 17970642998079465825
14181834 199 18050832605743686951
14713325 29 17832746433096377678
14955137 171 17980519756497117465
17357779 13 18343293786606541591
17492 54 18115610225751188052
20600515 1 18338504331009140106
20691752 17 17314501733491221851
20905425 154 17763192731665791431
23419403 2 16973298024746624999
23557571 272 18267295439815118032
2748010 2 18271235028379268707
3524813 1 18059849537262725066
3797600 57 17459777863748000586
5845 1 15536355156346230170
6287921 2 17775278417401612868
81228 2 18337958891626945619
9925002 15 17123363842772438223

> <PUBCHEM_SHAPE_MULTIPOLES>
451.19
5.64
3.91
1.93
1.26
1.82
-0.46
-2.63
-0.92
0.43
1.05
-2.25
0.01
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
964.717

> <PUBCHEM_SHAPE_VOLUME>
254.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$