2843660
  -OEChem-05251302333D

 27 27  0     0  0  0  0  0  0999 V2000
   -3.0635    2.5249   -1.0826 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730    1.4471    1.3435 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820   -1.0487   -1.3219 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6719   -0.2900   -0.8675 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    0.6924    1.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4006   -0.3996    0.2521 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926   -0.0763    0.5890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961    0.0019    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6110    0.8163   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2085   -1.2407    0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238    0.4266    0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8909    0.3720   -0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4885   -1.6849    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3297   -0.8788   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151   -0.4441   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436   -0.0168    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3513   -0.2925   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7082    0.0911   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5666   -1.8763    1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5609    0.9859   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8308   -2.6581    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3264   -1.2247   -0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428   -1.2464   -0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304    0.4123    1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849    0.5135    1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2979   -0.8242   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5664   -0.0279   -0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  4 27  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2843660

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
8
3
7
9
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.11
10 -0.15
11 0.54
12 -0.15
13 -0.15
14 -0.15
15 0.62
16 -0.14
17 -0.14
18 0.71
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.37
24 0.37
25 0.15
26 0.15
27 0.5
3 -0.57
4 -0.65
5 -0.57
6 -0.43
7 -0.43
8 0.09
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
3 4 5 18 anion
6 8 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
5

> <PUBCHEM_CONFORMER_ID>
002B640C00000001

> <PUBCHEM_MMFF94_ENERGY>
44.6348

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.261

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18270669979236392352
10937287 8 17398944982134852797
11089746 13 16805324409891240156
11315181 36 18408890650198175904
12091667 2 17821733836095169266
12107183 9 17174597373964434264
12166972 35 18335706061575328244
12236239 1 16732979825637459578
13288520 33 18334858342531295999
13533116 47 18114737145506385882
1420 363 17847066592652509166
14251718 22 18409449198084308362
15537594 2 14620793782038433429
15716309 27 15052016762485282518
17093844 174 8286196124388305492
1813 80 15841563997617526209
19489759 90 18040433287044300480
200 152 17489868228482560313
20300324 65 17967813834465352349
20645477 56 18260830341909856381
20645477 70 17703516480887410182
20871999 31 18409724029047571737
2297311 6 18335422383211166713
23035841 295 13398633848861690740
23402539 116 17821725048360090039
23466295 7 17557408075825610591
23557571 272 18410294679239155501
23559900 14 18336538404377022993
300161 21 17531239552337545954
351380 180 17894911836703116644
351380 3 14908177543053304710
441001 317 18260264118700771157
474229 33 17846781823409794894
5283173 99 18335698282798626868
542803 24 16515685546074284370
6327066 14 17388242448130486349
67856867 119 17749677410156795868

> <PUBCHEM_SHAPE_MULTIPOLES>
342.93
15.19
1.66
1.06
22.51
0.96
0.05
-1.01
-2.18
-3.1
-0.18
0.33
0.13
0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
699.473

> <PUBCHEM_SHAPE_VOLUME>
200.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$