4865519
  -OEChem-05211306223D

 35 36  0     0  0  0  0  0  0999 V2000
   -5.2575   -2.6710    1.4646 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.0746   -2.1952   -0.5764 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8110    1.8363    1.6482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439    0.0550   -0.4510 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0183    1.5970   -0.5187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2271    0.5491   -0.8256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3621    1.7997    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8224    0.7143   -0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0919    2.5010   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1060   -1.0450    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0881   -0.2875   -0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4461   -1.3004    0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924    1.3346    0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0056    0.3961    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5351   -0.0700   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1762    0.5033    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8326   -0.5539   -0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2209   -0.3788    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8773   -1.4361   -1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714   -1.3485   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1963    1.3561    1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1569    2.5460    0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0650   -0.0695   -1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244    1.1333   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2498    2.9609   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691    3.2983    0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788    1.2009   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225   -1.5442    0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7409    0.8031   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9986   -0.9393   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0240    0.0939    0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106    1.2555    1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083   -0.6786   -1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1514   -0.3101    1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7589   -2.1965   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4865519

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.06
10 -0.3
11 0.11
12 0.06
13 0.54
14 0.09
15 0.18
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.19
20 0.19
27 0.37
28 0.15
3 -0.57
32 0.15
33 0.15
34 0.15
35 0.15
4 0.31
5 -0.73
6 -0.71
8 0.26
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 3 acceptor
1 5 donor
1 6 acceptor
5 4 6 10 11 12 rings
6 14 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
004A3DEF00000001

> <PUBCHEM_MMFF94_ENERGY>
28.9566

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
11128504 68 14779546803069871717
11545043 162 18333732451019235371
11796584 16 18186793669326816545
12633257 1 16559028324189675869
12760667 363 18342457015534763349
13103583 49 16200430286313169940
13402501 40 18410013234253564055
13533116 47 18059854012913935985
13685833 64 18409730668808204217
13914758 101 17561366150518897665
13955234 65 18126846225534111824
14123255 352 9151167658336384172
14123256 34 18336275599317361570
14251751 18 18187367666115730983
14386348 63 18409726266086950277
14420673 8 18335144176789328267
14617045 38 17967812726442989451
14866123 147 18195815064039736993
15352361 1 18410293609718023373
15537594 2 17989204884681047052
19141452 34 18131062770984700743
193927 3 18411987957163040244
19784866 240 18335707134989779757
20374829 77 18187079564067571649
20403669 9 18412262813584513990
20621476 21 18335427867383698483
21315764 119 17603864434552059743
21623969 137 18202563986348161926
21682296 61 18413394250437839815
2215653 11 18408594873602634661
23016692 55 17894628154144753805
23559900 14 18261953059235480773
239999 70 18334289903493801504
2871803 45 18334290938232500184
3004659 81 17894914031447073348
3089732 80 18408327695897501043
314194 84 18131062753725573660
329604 57 18408891720167181236
3421961 26 18342173418528236576
4325135 7 18187364355381884668
44062 13 18114179778952224963
465052 167 18343587356279411390
5104073 3 17987789693310404104
5352402 22 17775569710947940524
59682541 35 18343010117819031672
59755656 215 18260824856941343663
8863177 126 18339083794964465482

> <PUBCHEM_SHAPE_MULTIPOLES>
389.45
16.05
2.51
1.16
4.87
0.26
0.25
11.1
-0.03
0.4
0.38
-0.26
0.13
2.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
804.603

> <PUBCHEM_SHAPE_VOLUME>
228

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$