40627599
  -OEChem-04232415283D

 30 31  0     0  0  0  0  0  0999 V2000
   -4.6211    1.2206    2.3214 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352   -1.3346   -2.2398 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0322   -2.5357    0.7663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262    1.3982   -0.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205    1.4259   -0.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1938   -0.5611    0.3219 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0010    1.4226   -0.2883 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7817   -0.6132    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404   -1.3463    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389    0.8176   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2499    0.8115   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788   -1.2790    0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7154   -0.7125    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.2028    0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0284    2.8262   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4093   -0.1187    1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904   -0.7686   -1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6783    0.4188    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5595   -0.2313   -1.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2535    0.3624   -0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4020   -2.3314    0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1166   -1.0864   -0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3811   -2.2657    0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644   -0.6949    1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805    3.4280    0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    3.1644   -1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.9750   -1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9602   -0.0762    2.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0067   -0.2750   -2.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2416    0.7762   -0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40627599

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.11
10 0.62
11 0.69
12 -0.18
13 0.03
14 0.3
15 0.3
16 -0.15
17 0.19
18 0.11
19 -0.15
2 -0.19
20 -0.15
21 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
4 -0.57
5 -0.57
6 -0.42
7 -0.42
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
6 13 16 17 18 19 20 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
026BED8F00000001

> <PUBCHEM_MMFF94_ENERGY>
51.7374

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16732974319763679523
10906281 52 18337965588451319076
11471102 20 18261104184349503710
11582403 64 12747254401440508555
11640471 11 18130796684807187553
11796584 16 15913061884818566476
12236239 1 18202280304011202091
12553582 1 18262514780728028690
12633257 1 18041576779596098187
13140716 1 18189334744120687610
13583140 156 18334862757688942249
14739800 52 17130407173142866040
14790565 3 18044389450789885676
15219456 202 17676483960308741599
15475509 8 18056225521826966244
15653759 3 16443061712064126873
16752209 62 16988553620276596719
16945 1 18261385663679294778
1813 80 18053953844462055934
18186145 218 18335423495291250286
18219364 16 17894907477105381255
18785283 64 17532672301898719460
19049666 15 17096634410353138907
20645476 183 18130218359061023943
20645477 70 18188197745828837438
20739085 24 18189068533463456536
21033648 29 17530954800696680725
21041028 32 18262238790129084336
23175994 123 17896038762933017623
23184049 59 18408608058382093171
23402539 116 16200143253944255649
23557571 272 14908175353147530579
23559900 14 15430589529219360946
23598291 2 18201431471975451255
25 1 18187076291228678102
2748010 2 17899982926322627538
3472631 163 16845574193220795641
350125 39 17828211213407421082
4409770 3 15245140100184170999
474 4 18336545026994917264
5104073 3 18336546109579806378
633830 44 18269006426042703996
77492 1 18130783456402887227
84936 182 17984699180261829648
9981440 41 17262416905215589088

> <PUBCHEM_SHAPE_MULTIPOLES>
382.69
8.9
2.12
1.53
0.81
0.65
0.02
1.79
-2.7
-1.9
0.12
2.2
-0.06
-2.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
810.953

> <PUBCHEM_SHAPE_VOLUME>
219

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$