9548123
  -OEChem-05092416193D

 38 40  0     1  0  0  0  0  0999 V2000
    4.4663    0.6405    2.5914 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077    0.7343   -0.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4522   -2.8465   -0.1315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2223   -2.9285    0.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9234    0.5499    0.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348    0.4790   -0.2088 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2574   -0.4703   -0.5264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1699   -1.6614    0.3332 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7497   -0.2146   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6678   -1.8365    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473   -0.5902    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7716    0.6242   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323    0.0494    0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334   -0.2453   -1.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8441   -0.6212    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4960    1.8157   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5627    0.5717    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8903    1.7882   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7047    0.2840    0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -0.0107   -1.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4913    0.2538   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5952    1.8057   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2707    1.8286   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015   -0.6577   -1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0605   -1.5235    1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189    0.0846    1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -0.4504   -2.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3809   -1.5601    0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9809    2.7682   -0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164   -3.5620    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3879    2.7499   -0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5116   -0.0367   -2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3543    2.4475    0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6697    1.6009    0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4072    2.3017   -0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3443    1.8656   -0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7582    2.4938    0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0991    2.1687   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 30  1  0  0  0  0
  4 10  2  0  0  0  0
  5 17  1  0  0  0  0
  5 22  1  0  0  0  0
  6 21  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 13 26  1  0  0  0  0
 14 20  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9548123

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.11
10 0.42
11 0.09
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 0.11
2 -0.36
20 -0.15
21 0.08
22 0.28
23 0.28
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.68
30 0.4
31 0.15
32 0.15
4 -0.57
5 -0.36
6 -0.36
7 0.42
8 0.34
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
6 11 12 15 16 17 18 rings
6 2 7 8 10 11 12 rings
6 9 13 14 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0091B15B00000001

> <PUBCHEM_MMFF94_ENERGY>
81.5453

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.784

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18341316882517908506
10366900 7 17418380190274097888
10411042 1 17761215818761292187
10670039 82 18189911815816302436
11595378 159 17749096782461076332
12236239 1 17603866728174943002
12390115 104 18199761249826453217
12403259 415 17774722086240922682
12403814 3 17240480304280008559
12596602 18 17458064897688814912
12616971 3 16588308332260238622
12730499 353 17561366184060854686
12788726 201 17317910283588051082
12969540 114 17846769690147945053
13140716 1 18191874629034504929
13402501 40 18131345328087870424
13533116 47 18200872855644213090
13685833 64 10737291233744025965
13911987 19 16773527671872189860
14341114 328 17530680996230477921
173720 79 18040427777012787891
17980427 23 18261393415963376804
1813 80 16444180912508180130
200 152 14908187438689797838
20511986 3 17604137225110101116
20554085 129 18270949176841225491
20645477 56 18412827997089584647
20645477 70 16845303683411285454
21033648 29 17916857036943113840
212916 134 18410846659872314242
21792961 116 17774458135490272564
221357 26 16773798065342874632
22149856 69 18192174633165055233
22182313 1 18195837157341347599
23402539 116 18412542136782577151
23557571 272 18200600327105329654
23559900 14 18343027679550187398
345986 75 16661467542639869480
3472631 163 18335987549104280916
34934 24 18411979127443483359
3545911 37 18342460331006831756
4072396 5 18040710329936437073
495365 180 17846775183569781150
5104073 3 18118692015948576713
5486654 2 18412824673312626105
59682541 35 18261123993567075985
59682541 52 17059783186952253364
59755656 215 18339368453007737102
59755656 520 18409443682966992799
7808743 9 18408886269590126592
9981440 41 18260275139755937683

> <PUBCHEM_SHAPE_MULTIPOLES>
449.92
14.08
2.17
1.32
1.45
1.18
0.58
-9.44
0.59
1.86
0.11
-2.65
-0.21
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
966.557

> <PUBCHEM_SHAPE_VOLUME>
255.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$