68416
  -OEChem-04262420103D

 27 27  0     0  0  0  0  0  0999 V2000
   -2.5372   -2.5209    0.1226 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2543    1.6819   -1.6013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730   -0.6249    1.9510 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049   -2.1779    0.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234   -0.2994   -0.8387 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1104   -1.4521    0.9354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1705    0.3005   -0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477   -0.4713   -1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8946    1.5871    0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1243    0.6581   -0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0176   -0.6012    1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3912   -0.8169   -0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135    2.4335    1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1694   -1.3760    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4459    0.0065   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3693    3.6732    0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5381   -1.3796   -1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861    0.1313   -2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7912    1.3889    0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2179    2.1553   -0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453   -0.1553   -1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855   -2.1577    1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177    2.0295    2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140   -0.2730   -0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3743    0.9786   -1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0026    4.2454    1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0628    4.1378   -0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 14  2  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 22  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 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 13 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68416

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.11
10 0.57
11 0.57
12 -0.03
13 -0.29
14 0.69
15 -0.3
16 -0.3
2 -0.57
21 0.37
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
4 -0.57
5 -0.49
6 -0.49
7 0.12
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
6 5 6 7 10 11 14 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>
00010B4000000001

> <PUBCHEM_MMFF94_ENERGY>
44.0967

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.636

> <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 17331107811749780113
12326174 3 17699294570267319581
12423570 1 14159062824686709035
14617773 55 18191881023977220420
14648413 74 18197202849460934127
14713566 1 18048026376880452789
14817 1 12983086541214818792
15001771 113 18336266747421172831
15906896 17 17833852476893890529
16945 1 17967523541599036223
20233049 118 18122044439417717757
22112679 90 18129398028538602369
22802520 49 17459198545716723915
23419403 2 17322617198423900716
305870 269 17764290031411802957
7364860 26 18196922495222858799
81228 2 17986678060562257689

> <PUBCHEM_SHAPE_MULTIPOLES>
307.64
3.82
3.23
1.38
3.56
0.18
0.12
-0.12
-0.59
-2.78
0.74
-0.14
-0.14
0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
623.326

> <PUBCHEM_SHAPE_VOLUME>
180.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$