2878736
  -OEChem-04232405583D

 37 39  0     0  0  0  0  0  0999 V2000
   -4.8780   -3.1952   -0.9945 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9915   -0.5981    2.0696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6583    0.2119   -1.7700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9992    1.8724    0.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906    1.8611    1.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589   -0.0218   -0.1862 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480    0.2126   -1.3073 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793   -0.2739    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6641   -0.3344    0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8431    0.0457   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2989    0.0782   -1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8187   -0.5070    1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1990   -0.4655    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9420    0.7136    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7757   -1.6307    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5574   -0.2073    0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5410    0.3666   -1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2619    0.7276    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0957   -1.6168   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8388   -0.4375   -0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9506   -0.1397    1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9343    0.4340   -1.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6390    0.1807   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9482    2.7233   -0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0430    0.4531   -2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210   -0.7614    2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1963   -2.5511    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1125   -0.4621    1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0388    0.5718   -2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8688   -0.4171   -0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -0.3366    1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712    0.6835   -2.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7237    0.2332   -0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0690    2.5579    1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5480    3.6135   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3693    2.2142   -1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9198    3.0351   -1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  9  2  0  0  0  0
  3 11  2  0  0  0  0
  4 18  1  0  0  0  0
  4 24  1  0  0  0  0
  5 14  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  3  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 21  1  0  0  0  0
 16 28  1  0  0  0  0
 17 22  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 30  1  0  0  0  0
 21 23  2  0  0  0  0
 21 31  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2878736

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.11
10 0.12
11 0.62
12 -0.18
13 0.03
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 0.11
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.28
25 0.37
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.45
4 -0.36
5 -0.53
6 -0.18
7 -0.43
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 7 donor
5 6 7 8 9 11 rings
6 10 16 17 21 22 23 rings
6 13 14 15 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
11

> <PUBCHEM_CONFORMER_ID>
002BED1000000001

> <PUBCHEM_MMFF94_ENERGY>
87.3705

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17203321161941874049
10906281 52 17023201400657840606
11089746 13 18113336431721235188
11315181 36 18259986015098983238
11545043 162 17988923409319422043
12107183 9 17688307893985288850
12166972 35 18041563662439285373
12236239 1 18113056026048729394
12596602 18 18341327873154342456
12616971 3 17385729097080659964
13583140 156 17704065196569904839
13760787 5 16732985340676167302
14294032 229 18338513038100313149
14573314 32 18131357388550702878
15183329 4 17312818295200235846
16988056 13 15454240806101870517
16992828 155 17604703345019024061
17844677 252 18272090555963241936
17980427 23 18186811295946608877
18927931 339 18272654597376783799
19489759 90 18342740727698870243
200 152 17530960306385493294
20511986 3 18040703753946205920
20567600 75 17775291568786938310
21033648 29 16343694401076425746
21236236 1 16588295060267910468
21682296 61 15122687833943237268
220451 1 18413113848670008538
2303208 19 17060350642822285414
23081809 10 17967531290126070546
23402539 116 18410854369206488236
23522609 53 17677071061459861940
23536379 177 18410294701230683674
23557571 272 17989491831736047747
23559900 14 17989485212410788050
23569914 152 14757623369967627284
24771293 8 17968096491123014124
34797466 226 18058742410926717948
4015057 19 16443633522398222773
4169191 19 16444201979180180636
5104073 3 16371014065714315208
5171179 24 17677601133138127789
542803 24 18041000639492077144
6327066 14 17971183739290334637
7495541 125 17274543251570188802

> <PUBCHEM_SHAPE_MULTIPOLES>
466.41
15.65
2.06
1.47
14.31
0.2
0.04
-0.24
2.56
-6.22
0.53
1.07
-0.03
-0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
1007.074

> <PUBCHEM_SHAPE_VOLUME>
262.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$