25201801
  -OEChem-04192421553D

 13 13  0     0  0  0  0  0  0999 V2000
    1.6409    2.9198   -0.0002 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6429   -2.9190    0.0001 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7744    0.0007    0.0004 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.8906   -0.0004    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011   -0.0005   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6033   -1.2084   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040    1.2077    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886    0.0004   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909    1.2081    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915   -1.2079   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536   -2.1476   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1549    2.1466    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  4 11  3  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
25201801

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.11
10 0.11
11 0.48
12 0.15
13 0.15
2 -0.11
3 -0.83
4 -0.56
5 0.07
6 -0.15
7 -0.15
8 -0.17
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
1 2 hydrophobe
1 4 acceptor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
01808C8900000001

> <PUBCHEM_MMFF94_ENERGY>
31.3116

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338234972008323911
13380535 76 18052252096598204284
13380536 305 18338804523506047964
14325111 11 18266741470854811041
14817 1 15161305761290520368
161256 15 18196372520376402582
16945 1 18410855464502250373
19021347 4 17834111222877264232
193761 8 17762056541133111468
20511035 2 17898579932031370634
20588541 1 18334299759763172586
20645477 70 18409160009784547935
20871998 22 18053947242717377198
21040471 1 17978510067815642372
2334 1 17978511167210913793
23552423 10 18340766035159717535
241688 4 17906173953732917256
2748010 2 18048323528461277150
7364860 26 18411981364387993984
81228 2 17401764121003860480

> <PUBCHEM_SHAPE_MULTIPOLES>
227.41
3.99
3.14
0.63
4.18
0
0
0
0
-3.11
0
-0.05
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
450.8

> <PUBCHEM_SHAPE_VOLUME>
140.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$