58083361
  -OEChem-04252402043D

 36 36  0     0  0  0  0  0  0999 V2000
    2.6177    2.8977    0.1315 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6396   -0.0567   -0.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051   -1.7573    0.7658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1542   -1.2906   -0.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721   -0.0450   -1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0112   -0.5931    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409    0.6550   -0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886   -1.2628   -0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773   -0.0174   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856    1.9439   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4508    0.5989   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1878    2.5604    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059    1.8879    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6327    0.2559    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5153   -0.9585    0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2220   -2.3797    0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9797   -2.4387   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7692    0.6230   -1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8975   -0.8774   -1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213   -1.3234    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746    0.1808    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458   -2.0928   -1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084   -0.5376   -0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3250   -1.0236   -1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1729    3.5665    0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2990    2.4139    0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875    0.5183    1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2341    1.0916    0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9034   -1.8087    1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2702   -0.7425    1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7271   -2.7415    1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8765   -1.6611   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0236   -3.2327   -0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3827   -3.3084    0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7683   -2.2587    0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4466   -2.6444   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58083361

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
42
22
11
36
41
8
28
55
24
48
16
47
29
14
56
10
32
20
44
34
45
25
19
7
26
37
23
27
54
49
21
33
39
13
2
53
58
52
30
35
38
9
4
40
15
46
51
18
57
6
17
12
43
50
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.11
10 0.11
11 0.08
12 -0.15
13 -0.15
14 0.28
15 0.28
16 0.28
17 0.28
2 -0.36
24 0.15
25 0.15
26 0.15
3 -0.56
4 -0.56
5 0.14
7 -0.14
8 0.28
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0376482100000001

> <PUBCHEM_MMFF94_ENERGY>
48.8955

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

> <PUBCHEM_SHAPE_FINGERPRINT>
11796584 16 17458617977960117579
12107183 9 18270131102353340017
12892183 10 16056330418528239655
13533116 47 18268710683421817899
13740256 8 18409169896197584074
13862211 1 18410293605450072935
13955234 65 18124598844814395761
14178342 30 17844261622098700217
15188451 53 17703784847676680535
15342168 16 9655581798949313395
193927 3 18261406507082015058
20028762 73 18273214218087583495
20645477 70 18335979891324895039
21637258 2 17894624830082958634
2297311 6 18127981806940135638
23402539 116 18339921515444944991
23402655 69 11241966014452314593
23559900 14 17749397021653660765
2838139 119 10735875032840005186
314194 84 18334586741125522250
316301 35 18191872429837877731
3286 77 18408325492520898749
3421961 26 18339923813326314320
465052 167 18341900717990136438
5104073 3 18058744614608652547
559249 180 18409166576836860179
59682541 35 18341885347404211432
59682541 52 13479122451091331850
6327066 14 9871458807929813842
76465 3 18409450279988727529
77188 2 18410574002443058108
7970288 3 18410290289799020146

> <PUBCHEM_SHAPE_MULTIPOLES>
338.19
12.59
3.24
0.87
4.08
0.81
0.01
-16.14
-1.95
-2.35
-0.48
-0.05
-0.08
-0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
658.14

> <PUBCHEM_SHAPE_VOLUME>
208.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$