10402061
  -OEChem-04242418183D

 27 28  0     0  0  0  0  0  0999 V2000
    5.6370   -1.6533    0.9511 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1694    1.9236   -0.7419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939   -0.1524   -0.7846 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034   -0.7122   -1.0111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0521   -0.9795   -0.7135 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8448   -0.3179   -0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196   -0.8194   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655   -1.1404    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0564    1.1517   -0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8939   -0.3720   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1817   -0.6083    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4363    1.6504   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4079    0.8095    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217    0.5826    0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9920    0.9300    1.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1924    0.3237    0.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1692   -0.6162   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4355   -1.8814   -0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7925   -2.2039    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4127    0.8394   -0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751   -1.4010   -1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259    2.7088   -0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4053    1.2036    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947    1.0653    0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9692    1.6712    2.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1169    0.5787    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0786   -1.1179   -0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10402061

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
14
8
28
11
20
31
24
5
22
6
30
23
9
10
32
26
19
15
25
18
16
17
13
33
29
7
4
21
3
2
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.11
10 0.41
11 0.11
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.16
18 0.15
19 0.15
2 -0.57
20 0.4
21 0.4
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.5
4 -0.5
5 -0.62
6 0.01
7 -0.05
8 -0.15
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 2 acceptor
1 3 donor
1 4 donor
1 5 acceptor
6 5 10 14 15 16 17 rings
6 6 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
6

> <PUBCHEM_CONFORMER_ID>
009EB90D00000001

> <PUBCHEM_MMFF94_ENERGY>
42.9627

> <PUBCHEM_FEATURE_SELFOVERLAP>
37.151

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18411142454417513640
10688039 33 17894629236281964228
10912923 1 18271805760855439855
11128504 68 8502653714336446274
12107183 9 17694791718170117395
12236239 1 18272650155641634026
12507557 5 18413669111006451113
12596602 18 18408604790286631915
12633257 1 18334012787297232778
13911852 28 18045210541046523962
13914758 101 18260820463801379077
13955234 65 17822012056114748180
14251764 18 18343298180869534746
14252887 29 17676202481443265052
14341114 176 18259991482697898057
14386348 63 16370445548965923499
14455015 7 17385443193992887930
14739800 52 17488169590830361560
15527383 91 18335421249218513700
15880784 105 17967536809021974171
17844677 252 17385725781139242916
17870717 6 14345796024665047411
1813 80 18114190675109980942
18222031 100 15719111378910121039
19050596 39 18343587352084748359
20645477 56 15482667992047389503
20739085 24 18334581235304451012
21033648 29 17459170997759519205
21065198 48 18341895220674194061
21267235 1 18335136437806926018
212847 35 17917992789225390968
23402539 116 17561074817974713581
23557571 272 15769502027265983493
23559900 14 14273745078709083623
239999 70 14851610986083529666
26918003 58 18113340821251392145
2916195 48 15123500406836992347
345986 75 18191289504043765240
42 15 18409449180466602318
465052 167 18261112950821399170
5104073 3 18341895237696120219
542803 24 17989489627779670703
573450 72 17988638614454252191

> <PUBCHEM_SHAPE_MULTIPOLES>
334.98
13.38
1.6
1.04
4.31
0.39
-0.17
-3.1
-4.34
-1.89
0.03
0.63
-0.02
-1.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
698.296

> <PUBCHEM_SHAPE_VOLUME>
191.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$