72187526
  -OEChem-10091915063D

 33 34  0     1  0  0  0  0  0999 V2000
    2.7579    1.9438   -2.4342 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584    0.1873    1.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127   -2.2336   -1.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5055    0.3842   -2.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4561    2.2698    1.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6151   -3.1094    0.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2957   -0.3601    0.4950 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526   -0.8045    0.4159 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4400   -1.7211    0.4899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268   -0.9209   -1.0294 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0548   -0.2212   -0.8460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1768   -0.9314    0.3882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6994    0.8229    0.1972 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8963    1.3114    0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384    0.4573    0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -1.9608    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    0.6872    0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740   -0.4875    0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6983    2.0220    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9943    2.6644   -0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832   -0.3829   -1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8278   -0.9147   -0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719   -1.8398    0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1928    1.6866   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3614    0.4883    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6409    1.7768    0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874   -2.7179   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168    0.9945   -2.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1592    1.3017    0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406   -2.5401    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2400    2.5647    2.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8997    2.4917    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160    3.6618   -0.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 27  1  0  0  0  0
  4 11  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  1  0  0  0  0
  5 31  1  0  0  0  0
  6 16  2  0  0  0  0
  7 18  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72187526

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
37
44
54
6
23
13
31
16
30
48
46
24
38
55
53
49
28
41
50
47
34
40
11
45
42
39
43
3
51
27
32
17
5
52
21
33
25
4
18
36
22
19
7
14
10
8
35
26
15
12
9
20
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.11
10 0.28
11 0.28
12 0.58
13 0.28
14 0.28
15 -0.04
16 0.69
17 0.01
18 0.62
19 -0.15
2 -0.56
20 -0.04
27 0.4
28 0.4
29 0.15
3 -0.68
30 0.37
31 0.4
32 0.15
33 0.15
4 -0.68
5 -0.68
6 -0.57
7 -0.57
8 -0.47
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 9 donor
5 2 10 11 12 13 rings
6 8 9 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
044D7E8600000001

> <PUBCHEM_MMFF94_ENERGY>
55.1711

> <PUBCHEM_FEATURE_SELFOVERLAP>
65.979

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 15068608396974338245
11640471 11 18202004291890189257
11725454 13 16699190897614920056
12173636 292 18193289704166717723
12403259 327 14852424632634901853
13134695 92 17459167635205983014
13140716 1 18335702771228797160
13583140 156 16732974319394362953
15342168 16 17968669340216143733
16752209 62 17274239696446281615
16945 1 18263918852222354242
18186145 218 18408322207166049836
18219364 16 17967809423206748645
18981168 100 17458915962585307558
20449540 30 18264478650228754663
20739085 24 17977959977120951802
21475661 188 17386842799613458245
22907989 373 17543646673758389422
23558518 356 18116997895699762250
23598291 2 18272087180039747981
25 1 18334857177988757458
312423 11 18335988674058573446
350125 39 18116161154297090170
474 4 18407758127335562521
5262128 65 17058383702103372944
633830 44 18341907285137355292
7832392 63 18200872877166132874
84936 182 18129371756471787656
9981440 41 17692792101988558776

> <PUBCHEM_SHAPE_MULTIPOLES>
372.36
7.14
2.9
1.72
1.09
0.59
-0.82
-4.03
0.03
-1.43
-0.09
0.88
-0.93
-2.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
768.997

> <PUBCHEM_SHAPE_VOLUME>
215.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$