11020
  -OEChem-04252409323D

 29 29  0     0  0  0  0  0  0999 V2000
   -2.6017   -1.9775   -1.2806 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347    0.0970    2.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2611   -0.2683   -2.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768   -1.3756    0.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502   -0.5446    1.2087 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373   -0.7265   -1.1299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769    0.5146   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2550    1.9873   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104    0.4352   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3734   -0.0082    1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592   -0.2074   -1.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    2.5762   -1.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773    2.7895    1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2009   -0.9563    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409   -0.8991    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4009   -1.4363    1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511    2.0601   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1631    0.7943   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477    1.0612    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150    2.5693   -1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666    3.6323   -1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327    2.1112   -2.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652    2.8897    1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019    3.8173    0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0719    2.4339    1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976   -0.7758    2.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753   -1.0918   -1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7704   -2.4464    1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903   -0.8375    2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 15  2  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11020

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
16
6
9
8
3
15
17
13
12
18
7
14
4
10
11
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.11
10 0.57
11 0.57
14 -0.03
15 0.69
16 -0.3
2 -0.57
26 0.37
27 0.37
28 0.15
29 0.15
3 -0.57
4 -0.57
5 -0.49
6 -0.49
7 0.12
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
5

> <PUBCHEM_CONFORMER_ID>
00002B0C00000001

> <PUBCHEM_MMFF94_ENERGY>
55.0438

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.636

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17321816457379276636
12138202 97 17906442238933724636
12326174 3 17757241023584571537
12423570 1 10781610348293885704
13024252 1 16444492073596889096
13299463 15 15936693748005558515
141345 1 17257099168566587833
14617773 55 17823151037879687620
14817 1 14456876239296309381
16945 1 17917159303160184775
23419403 2 17099490073999825864
430814 3 11815335923336897926
528886 8 15502372305505766631
5845 1 11393051126879721477
81228 2 18264492771532734009

> <PUBCHEM_SHAPE_MULTIPOLES>
307.64
3.38
2.52
1.98
1.69
1.58
-0.04
-2.86
-0.04
-1.48
0.32
0.42
0.07
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
625.277

> <PUBCHEM_SHAPE_VOLUME>
181.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$