71272
  -OEChem-05072423433D

 41 43  0     1  0  0  0  0  0999 V2000
   -0.2360    4.7749    0.3336 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8165   -1.7752   -2.0026 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8582   -0.5691    0.9026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846   -0.8839   -0.9653 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2026   -1.5573    1.1894 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9934   -1.8383    0.1164 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2383   -1.5654    1.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384    0.4021   -0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001   -1.8400    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0902    0.6267    0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169   -0.5276    0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1972   -1.1662   -2.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004    1.5388   -1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445    1.9244    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925   -0.5165    0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636    2.8329   -0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462    3.0250   -0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7719   -1.0580   -0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887    0.0557    1.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2502   -0.4872    1.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1577   -1.0273   -0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3745    0.0865    1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9589   -0.4549    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7094   -2.8386   -0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4540   -2.3708    2.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5571   -0.6430    1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0719   -2.0561   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7388   -2.6114    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -0.7834   -2.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548   -0.7249   -3.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2197   -2.2459   -2.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905    1.4341   -1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2144    2.0876    1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0155    3.6793   -1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5495    0.4700    2.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5267   -1.2230    1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4619    0.5133    1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8388   -0.6434    0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6290   -1.4449   -1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9986    0.5295    1.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0379   -0.4314   -0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  2  0  0  0  0
 13 32  1  0  0  0  0
 14 17  2  0  0  0  0
 14 33  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71272

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
5
13
28
25
14
17
15
6
24
26
2
10
11
27
12
20
7
19
8
23
1
21
22
29
18
3
16
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.11
10 0.09
11 0.28
12 0.37
13 -0.15
14 -0.15
15 0.09
16 -0.15
17 0.11
18 0.18
19 -0.15
2 -0.18
20 0.28
21 -0.15
22 -0.15
23 -0.15
3 -0.56
32 0.15
33 0.15
34 0.15
35 0.15
39 0.15
4 -0.84
40 0.15
41 0.15
5 -0.7
6 0.37
7 0.25
8 0.1
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 3 acceptor
1 4 cation
1 5 acceptor
6 15 18 19 21 22 23 rings
6 8 10 13 14 16 17 rings
7 4 5 6 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0001166800000004

> <PUBCHEM_MMFF94_ENERGY>
97.7889

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.534

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17317356091198825517
10906281 52 18264226810489488912
11265709 11 18335985285629940328
11578080 2 18058427868928808993
12166972 35 17312824849320439962
12236239 1 18272367564638441683
12553582 1 18337973202468414543
12730499 353 17974581500559689955
12788726 201 18336562529440660412
13004483 165 18193256525708354314
13009979 54 17845948380848078259
13083527 12 18409444791511633876
13134695 92 18337101366977995340
13140716 1 18188498002702795802
13464514 151 18192444175472500701
13782708 43 17241058690536348531
13911987 19 17967823751561039814
13965767 371 17482300135451348345
14081887 123 18195799679155555416
14787075 74 18187080672448767530
14840074 17 18342453777292835708
14955137 171 18409453604367768306
15238133 3 17970078759751854521
16945 1 18263383445962832259
17980427 23 17845643880039763348
17980427 26 17909256219986828613
1813 80 18341902852604479215
18393751 57 18194941124563741994
18785283 64 17750806638446884477
20600515 1 18272371983632073490
21041028 32 18335425629890366601
22112679 90 18267884790769263417
2255824 54 18267592475505866677
23175994 123 18040435451797741859
23402539 116 18337944606808474378
23419403 2 14431266560411748962
23557571 272 18201440212312759866
238 59 17980486985733072829
25 1 18119261794161682093
2748010 2 16608039819803039769
3286 77 17895198843793026123
34934 24 18342188794421154197
474 4 17979355584052823305
5895379 119 17845673468381046497
7471813 234 18411129230297689797
7495541 125 17603881039059104611
81228 2 18048896107858152200
84936 182 17982173623759714561
9981440 41 17258766548165278449

> <PUBCHEM_SHAPE_MULTIPOLES>
465.31
7.56
3.84
1.67
2.16
6.8
0.53
-4.44
-1.99
-1.37
0.29
-0.28
-0.8
-1.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
976.597

> <PUBCHEM_SHAPE_VOLUME>
270.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$