16086382
  -OEChem-04262419243D

 29 30  0     1  0  0  0  0  0999 V2000
   -3.8268   -0.7917    0.2553 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1115   -2.5347   -0.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437    1.8742   -0.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1054    1.4289    0.3986 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9775    0.6230   -0.5264 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0226    1.8621   -0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7431   -0.1970   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950    0.8907   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9277    0.6021    0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733   -1.4723   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4559    0.7720   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058   -1.6265    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650   -0.5115    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5288   -3.8216    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9978    2.9023    0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760    0.4133   -1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154    2.3746   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864    2.6149    0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717   -0.4222    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416    0.9482    1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5620   -2.5975    0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    1.0482   -0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7306    1.3751    1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3454   -4.5506    0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476   -4.0993   -0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0396   -3.8747    1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008    3.5144    0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1763    3.5422    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774    2.4805    1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16086382

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.11
10 0.08
11 0.08
12 -0.15
13 0.11
14 0.28
15 0.28
2 -0.36
21 0.15
22 0.36
23 0.36
3 -0.36
4 -0.99
5 0.11
6 0.11
7 -0.11
8 -0.11
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00F5756E00000001

> <PUBCHEM_MMFF94_ENERGY>
56.3379

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.769

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18337957921006365423
11680986 33 18192995907350847491
13140716 1 18049165758932204883
13380535 21 18121232990766059541
13380535 76 18334290968292067863
13538477 17 17899980731531133524
14178342 30 18337391522073165601
14614273 12 18260822683735235197
14648413 74 18050568439337525155
15042514 8 18120374517214628466
15490181 8 18261128364709438037
16945 1 18337121141202254007
193761 8 18193841444603779575
19591789 44 18338240362609583342
20028762 73 17696765728390712487
20344682 10 18340210790446170993
20510252 161 18343303703543791672
20511035 2 17911509909611743791
20645476 183 17389961271770338846
21501502 16 18193843643653376375
21650355 55 17907000035216567024
22344851 341 18269562645444515154
2334 1 18264775367780713047
23388829 49 18409439315174734223
23402539 116 18200023100722450991
23419403 2 16028928321121432753
2748010 2 18192155901805023775
305870 269 18339080367759586464
3071541 12 18051975814300011204
352729 6 18192159410503407478
43471831 8 18408038490074317202
54173680 148 17832707146813742590
589210 1 18194967344542205731
7364860 26 18196933266652891870
81228 2 17837773691941389562

> <PUBCHEM_SHAPE_MULTIPOLES>
297.92
4.87
3.59
0.75
0.93
2.25
-0.03
-1.78
-0.97
-0.47
-0.44
0.08
-0.17
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
616.7

> <PUBCHEM_SHAPE_VOLUME>
177.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$