56588566
  -OEChem-04262416583D

 41 43  0     1  0  0  0  0  0999 V2000
    1.1533   -2.0700   -1.5400 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.3026   -0.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -3.3467    0.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018   -2.0856   -1.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8237    2.1541   -0.1497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444    2.1738   -0.4072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392    0.9996   -0.0365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351    0.6132    0.8065 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9618    0.9006   -0.3455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4350    0.9641    0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0099    3.3153   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3269    1.2931    2.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232    2.9953   -1.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2852    0.1790   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117    0.2492    0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8481   -1.1136    0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.1165   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2988    0.8504    0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296   -1.7406   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    0.2263    0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866   -2.2150    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7433   -1.0693    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397   -4.4595   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0250   -0.4681    1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409    0.5563   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383    3.7519    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368    4.0352   -0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450    1.1063    2.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676    0.9038    2.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274    2.3778    2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236    2.4459   -2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6836    3.9402   -1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243   -1.2365    1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9158   -1.2734    1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1591    1.8562    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9159   -2.7498   -0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164    0.7480    1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7000   -1.5553    0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8221   -5.3693    0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657   -4.3732   -0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1844   -4.5429   -1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 21  1  0  0  0  0
  3 23  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 16 21  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56588566

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.11
10 -0.33
11 0.26
13 0.28
14 -0.14
15 0.05
16 0.24
17 0.11
18 -0.15
19 -0.15
2 -0.56
20 -0.15
21 0.66
22 -0.15
23 0.28
3 -0.43
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.57
5 0.31
6 -0.42
7 -0.23
8 0.18
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 acceptor
1 4 acceptor
5 5 6 7 10 15 rings
6 14 17 18 19 20 22 rings
7 2 5 8 9 10 11 13 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>
1

> <PUBCHEM_CONFORMER_ID>
035F791600000002

> <PUBCHEM_MMFF94_ENERGY>
47.2333

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.488

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17632008659526383768
10616163 171 18340210786151281694
11014199 57 18122066674083899534
11370993 70 18195804076922218486
12156800 1 16621169354332862391
12553582 1 18265632041741470815
12633257 1 18128259974148443706
13140716 1 18269561691998731409
138480 1 16609133808007804015
16945 1 18271539614538342065
19141452 34 18412266121010129241
21452121 199 17904752628690208459
23402539 116 18337381631048371573
23559900 14 18341327795913762616
2748010 2 18050023107429453869
568465 68 17703512185286636752
57091435 65 17473547331119516830
9709674 26 18271245993694363686

> <PUBCHEM_SHAPE_MULTIPOLES>
446.72
6.87
4.48
1.27
5.52
2.66
-0.15
1.87
-0.99
-3.67
1.03
0.12
-0.15
0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
934.823

> <PUBCHEM_SHAPE_VOLUME>
257.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$