21377484
  -OEChem-05042420583D

 37 39  0     0  0  0  0  0  0999 V2000
    6.0091   -0.9431    2.2883 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643   -1.5080   -1.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267    2.4328    1.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975    1.7141    0.2890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928    0.4228    0.0048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1579    2.0624    0.5618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1823    0.0156   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181   -1.1464    0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838   -0.0191   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243   -0.4675   -0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5034    1.6906    0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0882    0.8025   -0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418    1.3144    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5777   -0.8534   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9594   -1.5218    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704   -2.0082    1.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152   -0.5592   -0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4295    0.4273   -0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8653   -0.7349   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7068   -0.8402    0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6873    0.0009   -1.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0704   -0.5611    0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508    0.2803   -1.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7424   -0.0008   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7637    1.7062   -1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -1.8465   -1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460    2.9814    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3128   -2.4259    0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2247   -2.7722    0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837   -1.4304    1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2005   -2.5296    2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1345    1.0387   -1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9095   -1.0276   -0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814   -1.2777    1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618    0.2254   -2.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5739    0.7165   -2.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047    0.2228   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 12 18  1  0  0  0  0
 12 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21377484

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
4
3
8
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.11
10 0.62
11 0.69
12 -0.15
13 0.62
14 -0.18
15 -0.15
16 0.14
17 0.03
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.11
23 -0.15
24 -0.15
25 0.15
26 0.15
27 0.37
28 0.15
3 -0.57
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.57
5 -0.24
6 -0.49
7 0.12
8 -0.14
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
6 17 20 21 22 23 24 rings
6 5 6 9 10 11 13 rings
6 7 8 12 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
3

> <PUBCHEM_CONFORMER_ID>
014631CC00000001

> <PUBCHEM_MMFF94_ENERGY>
93.0878

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18130774690928290922
10366900 7 18272375269166056090
10595046 47 17240771721647242446
10670039 82 18269855146446508572
10803635 8 17894625951069189039
10906281 52 18270420299443695893
11315181 36 18334300872259844628
11796584 16 17749109997690402658
11963148 33 18343016713940681270
12107183 9 17028231493902161512
12236239 1 18040152903490442934
12403259 415 16773515486685766208
12516196 113 17847061094830567793
12596602 18 18186515523630210130
12788726 201 18411140195032659985
13140716 1 18058163019374452230
13533116 47 17385437701341418842
13862211 1 18273210911188715671
14251752 14 17530955852831325197
15183329 4 17240480295152256823
17349148 13 18410578387540590885
17857418 61 18040150717120071778
18222031 100 17989210351836752332
19489759 90 18333731299756892903
19784866 240 17603581886118244730
200 152 18333170574369826911
20028762 73 17632013169321829207
20511986 3 17676756648157028146
21033648 29 17060048207993551466
21236236 1 18059301954955444169
21267235 1 18272662254564422622
23402539 116 18201996629816070535
23536379 177 17022619767016290311
23557571 272 17846228717716380380
23559900 14 18262516013130376465
23569914 152 13556750170471928067
23569914 2 16593044001455413701
23569943 247 16628300722215624870
26918003 58 18407758144737107399
3004659 81 17894631431658754090
3009799 131 18271798000482649397
314173 85 17917716798742660009
335352 9 18413108373462094157
339767 52 18335976510980138850
3411729 13 18127121103921025840
404807 14 16304830882629690794
4073 2 16154001256616202858
439807 62 17676774283630856403
5104073 3 18340774852938573521
5283173 99 18259980444927924845
559249 180 17749098959655885899
59682541 52 14851873730280764106
7226269 152 18408041789125944465
7495541 125 18259986010951819628
8863177 126 18045794643845597659

> <PUBCHEM_SHAPE_MULTIPOLES>
472.28
14.52
1.86
1.46
4.25
0.03
-0.17
4.31
-0.33
-1.04
-0.85
1.76
-0.05
-1.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
1021.973

> <PUBCHEM_SHAPE_VOLUME>
263.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$