16195793
  -OEChem-04252405223D

 45 47  0     1  0  0  0  0  0999 V2000
    1.9814   -4.8471    0.8991 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812    1.7894   -0.7771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836    0.8181   -1.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4488    3.2475    1.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1082    1.4947    2.4248 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8300   -0.2686    0.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7449   -1.1520   -0.6589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4784   -0.3714   -1.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312    0.9921   -1.7015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5844   -2.0603   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1838   -0.2116    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0996    1.1214    0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6385   -1.6237    0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4721   -3.3235   -0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449    2.0662   -1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5571    1.8231   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6120    1.9400    1.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253   -2.4550    0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084   -4.1549   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404   -3.7206    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352    1.6680    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743    1.7550   -1.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1739    1.3721    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1480    1.4418    1.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871    1.5286   -1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5774    1.1310    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6039   -1.8121   -0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4476   -0.1930   -2.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8665   -0.9591   -2.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133    1.5399   -2.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083   -0.6698    1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914   -0.6433    1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039   -3.6719   -1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1369    2.6806   -1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831    2.6272   -0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575   -2.1004    1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3330   -5.1379   -0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430    1.7166    1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615    1.8728   -2.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3582    1.3186    2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6773    1.4741   -1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7513    1.5425    1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2920    1.6056    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7812    3.8300    1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7502   -0.3860    1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4 17  1  0  0  0  0
  4 44  1  0  0  0  0
  5 17  2  0  0  0  0
  6 26  1  0  0  0  0
  6 45  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 31  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 32  1  0  0  0  0
 14 19  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 21 24  1  0  0  0  0
 21 38  1  0  0  0  0
 22 25  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16195793

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
16
5
15
17
9
7
11
8
12
4
3
14
10
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.11
10 -0.14
11 -0.29
12 0.09
13 -0.15
14 -0.15
15 0.42
16 -0.14
17 0.71
18 -0.15
19 -0.15
2 -0.36
20 0.11
21 -0.15
22 -0.15
23 -0.14
24 -0.15
25 -0.15
26 0.42
3 -0.56
31 0.15
32 0.15
33 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.15
44 0.5
45 0.4
5 -0.57
6 -0.68
7 0.28
9 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 donor
3 4 5 17 anion
6 10 13 14 18 19 20 rings
6 16 21 22 23 24 25 rings
6 2 7 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00F720D100000001

> <PUBCHEM_MMFF94_ENERGY>
64.2602

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.93

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 15093951719600152073
11036077 51 18341895229221930657
11552529 35 17981040040182311308
12156800 1 14280563206379527754
12422481 6 18044083554512052776
12633257 1 18127144188472922856
12788726 201 17834409186407660111
133893 2 18119229689470834359
13631057 29 17398394616688160460
14081887 123 17618212253666832256
14251757 5 17900263302062108326
14363568 33 17978518529096764762
14955137 171 17764606317146290783
15021287 119 17095792305475779132
15064986 96 18117560622124610097
16067690 210 16414904241727005634
16120349 306 18262500585712987530
17980427 23 16762536614281048153
20764821 26 18334847304508063374
20775530 9 17184192184980655526
23728640 28 18192436483249325059
3027735 51 18120913234862411015
3380486 77 17757572011804192047
35225 105 17550718620889676897
5265222 85 18261407645944577524
602551 16 18338510975962025508
6287921 2 18197211456248841451
69474 34 17543918906260936089

> <PUBCHEM_SHAPE_MULTIPOLES>
511.66
8.51
5.64
1.71
10.25
8.64
-0.06
-6.44
-2.65
-0.47
-1.07
-1.13
-0.9
-2.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1083.825

> <PUBCHEM_SHAPE_VOLUME>
291.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$