6488
  -OEChem-04262415153D

 25 24  0     0  0  0  0  0  0999 V2000
    1.1526   -0.6417    2.1719 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540   -1.3215   -1.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0732   -0.7817   -0.8024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2897    0.2082    0.3383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4604    0.8326    0.7859 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715   -0.0488    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760   -0.8560   -0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3918    1.4765    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195   -0.4646   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164   -0.5063   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3285    2.0920   -1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401    0.0113    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1311   -1.9303   -0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1674   -0.7238   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6486    1.9885    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579    1.7288    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702    0.5145   -0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021   -1.1781   -0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9091   -0.6134    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561    1.9204   -1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060    1.6865   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808    3.1744   -1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896    0.8730    1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840    1.4824    1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4689    0.8090    0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  9  2  0  0  0  0
  3 12  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6488

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
37
30
32
4
38
5
11
15
10
27
41
36
18
19
20
29
6
39
34
24
9
21
16
2
26
23
25
14
8
40
7
17
13
35
28
3
31
12
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.23
12 0.69
2 -0.57
23 0.37
24 0.37
25 0.37
3 -0.57
4 -0.49
5 -0.8
6 0.29
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 10 hydrophobe
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0000195800000001

> <PUBCHEM_MMFF94_ENERGY>
23.8619

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.575

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18342461396047951366
12326174 3 17968922184919311848
12932764 1 17531238470417185291
14325111 11 17846777416514496211
14993402 34 18413107251615806302
15219459 52 18341615961816407310
15775835 57 17275106111260607939
16945 1 18260559908898074042
18186145 218 17240776077123862454
187816 3 17604159138497293298
19837323 101 17180547286670280468
20233049 118 17417814967903130097
207724 885 18411139112822252482
21524375 3 17610900475603927692
23380061 451 17386289779138342233
3248919 1 18341040917498811227
3250762 1 17173235444467196362
5084963 1 18131066039285916499
528886 8 18413668019968570458
5337951 7 17823153331423898120
68250623 7 18046640167806912554
81228 2 15513297929022839098

> <PUBCHEM_SHAPE_MULTIPOLES>
231.2
5
1.61
1.38
2.7
0.73
0
-0.24
0.38
-1.12
-0.65
0.09
-0.4
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
427.005

> <PUBCHEM_SHAPE_VOLUME>
148.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$