4005959
  -OEChem-04232408303D

 34 35  0     0  0  0  0  0  0999 V2000
   -1.9894   -2.5447    1.4095 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0509   -2.5057   -0.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0320    1.0380    0.3454 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5210    1.9095   -0.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8021   -0.2970   -0.1736 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377    1.4964    0.0844 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470   -0.7898    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8252   -1.3012   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228    0.6501    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5870    1.1002   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410   -1.6757    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1924   -0.7133   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    2.9326    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9817   -1.4118    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9471    0.0363   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5370   -0.3622   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8543   -0.4848   -1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3561    0.9298    0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1951   -0.1059   -1.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6968    1.3087    0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6165    0.7907   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630   -2.7403    0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5995   -0.2332   -1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2978   -1.7966   -0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7680   -0.3703    0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228    3.1734    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696    3.4506   -0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    3.2878    1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363    0.0988   -1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5396   -1.1839   -1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6522    1.3409    1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9111   -0.5091   -1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0250    2.0067    1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6604    1.0856   -0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  3  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4005959

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.11
10 0.69
11 -0.15
12 0.3
13 0.3
14 0.11
15 0.03
16 -0.18
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.42
6 -0.42
7 0.03
8 0.62
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 15 17 18 19 20 21 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
003D204700000001

> <PUBCHEM_MMFF94_ENERGY>
82.9326

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17906734705181002286
10595046 47 18201715172108873687
10906281 52 18340221721433357802
11405975 8 18259986006920759010
11471102 20 18411417323876902452
12107183 9 17552646850831181153
12236239 1 17847059965164355229
12633257 1 18187352242924919162
12969540 114 17677315174600226463
13140716 1 18334856177371842066
13167823 11 18131627902855179463
15196674 1 18411138068992095338
17834072 33 18273210911299199535
18186145 218 18333724698476658823
18681886 176 17774994704926568322
200 152 17775003492113047403
20612939 158 18410855451580639845
20645477 56 17894630353152419023
20645477 70 18202849846602383710
21033648 144 18335410322410328157
21033648 29 17604134970341948397
21267235 1 18343028756827375118
21641784 216 17897183346517811316
221357 26 18338791226493210125
22224240 67 8213848259760822742
22289505 5 18338228271991542444
231179 274 17821999917714009573
23402539 116 18130503054819724197
23402655 69 18272086119119457351
23559900 14 18410854399841075496
25 1 18408039610854968610
29717793 49 17632578223281080605
335352 9 18410294701420678974
3380486 145 17253442704558969643
34797466 226 15769489932216227705
34934 24 18411415129375785794
350125 39 18191035705667725051
3545911 37 18408605885534894751
4072396 5 18337940243685898866
474 4 18410008849560855601
495365 180 18059562650853678448
5104073 3 18261953059092536976
543358 83 18413672396355427406
59755656 520 18186238429483802443
602551 16 16081663278074851969
633830 44 18337386046633194463
8272917 22 18272091556622277566
9709674 26 18339082691252672967
9971528 1 18272365335354885178
9981440 41 17479713353916486153

> <PUBCHEM_SHAPE_MULTIPOLES>
410.54
11.34
2.58
0.95
3.39
0.06
0.04
-3.1
-1.98
-1.65
0.7
1.05
0.26
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
867.283

> <PUBCHEM_SHAPE_VOLUME>
235.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$