54788888
  -OEChem-05072403023D

 42 43  0     0  0  0  0  0  0999 V2000
    5.3488   -2.9591    0.3739 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719   -1.1425   -0.8479 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9305    2.3765    0.0608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7735    1.8677    1.3949 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020   -0.0237    0.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922    0.6209   -0.4973 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0631    0.8114   -0.3468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5883    0.9708    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0452   -0.1867   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2515   -0.1821   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1359    1.1943    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4980    1.9382    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412    1.0962   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4120   -0.3768   -0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2748    1.1643    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9154   -0.2285   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148   -1.4113    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8649    1.7483    0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3219    0.5907   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0817   -0.0857    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500   -1.3933    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3183   -2.4473   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9898   -3.1276   -0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3013    2.7547   -1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634   -3.5694    0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1623    2.8496    1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    2.0226   -0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7830   -1.2687   -1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051   -1.1873   -0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736   -2.3539    0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5796    0.0997   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5733    2.5024    0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3924    1.7670   -0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3860    0.4440   -0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7177   -2.3935    0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0206   -3.0194   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117   -3.2681   -1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9730    2.0177   -1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4208    2.9018   -1.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8367    3.7071   -1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3970   -4.0553    0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7963   -3.4534    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  2  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 31  1  0  0  0  0
  7 16  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 19  1  0  0  0  0
 14 28  1  0  0  0  0
 15 20  1  0  0  0  0
 16 29  1  0  0  0  0
 17 21  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54788888

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.11
11 0.54
12 -0.15
13 -0.15
14 -0.15
15 0.09
16 -0.05
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.54
21 0.12
22 0.42
23 -0.29
24 0.28
25 -0.3
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.37
32 0.15
33 0.4
34 0.15
37 0.15
4 -0.57
41 0.15
42 0.15
5 -0.57
6 -0.41
7 -0.52
8 0.09
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 hydrophobe
1 2 acceptor
1 25 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
6 10 13 15 17 20 21 rings
6 8 9 12 14 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_CONFORMER_ID>
0344031800000001

> <PUBCHEM_MMFF94_ENERGY>
77.4816

> <PUBCHEM_FEATURE_SELFOVERLAP>
52.274

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17275106141277841489
10595046 47 18412544331484757517
10906281 52 17988097642212481301
12107183 9 17693098465894515496
12236239 1 18411136926968910949
12788726 201 17703515406675821561
13167823 11 18410008819200756938
13533116 47 18412261710199775632
13631057 29 18123189279512929702
14341114 176 18342177722369634510
14790565 3 18338800001264032001
14840074 17 17821449045335199511
15001296 14 18260261945479143650
15196674 1 18410572911668648759
15250474 111 18340756122454943430
17844677 252 18336549296387958684
17857418 61 18342452625835385762
20028762 73 18198900323447684838
20511986 3 18335971047634149133
23522609 53 18058474091430411769
23559900 14 18272079526302590048
249057 3 18410575042468124326
3004659 81 18342739572927563538
34797466 226 17203336662247399220
3633792 109 18334842902218826205
4073 2 18334577997041508586
5104073 3 18413670214222040826
59755656 520 18334572438942559119
7226269 152 17988361482216972809

> <PUBCHEM_SHAPE_MULTIPOLES>
486.99
16.78
3.63
0.87
2.39
2.44
-0.02
-4.54
0.25
1.82
-0.15
-0.15
-0.18
-1.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
1012.396

> <PUBCHEM_SHAPE_VOLUME>
280.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$