46497999
  -OEChem-04252417063D

 42 44  0     0  0  0  0  0  0999 V2000
    3.6424    3.9099    0.7353 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853    0.7667   -0.7278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020   -2.4504    1.5676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777   -1.2961   -0.2136 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5813   -1.6723    0.1143 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437   -2.6185    0.7967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910    2.0643   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510   -0.0398   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747    2.5125    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0764   -1.2695    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5294    0.3801   -0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1802   -2.0792    0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1224    2.2198    1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    3.2219   -0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6333   -0.4296   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4586   -1.6592    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7506   -1.7262    0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941    2.6365    1.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059    3.6385   -0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582    3.3459    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207   -1.5120   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4910   -1.2129   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823   -1.0074   -1.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3494   -2.3055    0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2242   -1.3075   -1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5498   -2.1100   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7247    2.0629    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141    2.7622   -0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6809    1.3314   -1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0655   -3.0430    0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    1.6643    2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074    3.4537   -1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6286   -0.1037   -0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3181   -2.2902    0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887    2.3988    2.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7095    4.1895   -1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7967   -0.7151   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400   -0.5705   -1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5999   -0.3795   -2.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6571   -2.7344    1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9909   -0.9250   -1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -2.3732    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 37  1  0  0  0  0
  5 22  2  0  0  0  0
  6 24  1  0  0  0  0
  6 26  2  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 13 18  1  0  0  0  0
 13 31  1  0  0  0  0
 14 19  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46497999

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
25
60
87
38
21
75
54
88
62
44
34
82
80
52
77
86
69
29
68
15
49
26
73
50
66
63
84
48
51
65
83
56
23
70
37
40
7
42
85
72
22
64
47
19
74
76
2
39
81
28
41
55
71
27
6
30
78
24
8
4
10
36
12
79
58
9
18
20
13
59
43
35
61
32
16
57
46
5
14
17
3
11
67
53
33
45

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.11
10 0.09
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.54
18 -0.15
19 -0.15
2 -0.36
20 0.11
21 0.09
22 0.3
23 -0.15
24 0.16
25 -0.15
26 0.16
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.37
38 0.06
39 0.15
4 -0.37
40 0.15
41 0.15
42 0.15
5 -0.51
6 -0.62
7 0.42
8 0.08
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
6 6 21 23 24 25 26 rings
6 8 10 11 12 15 16 rings
6 9 13 14 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
02C580CF00000001

> <PUBCHEM_MMFF94_ENERGY>
78.8996

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.678

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18194979448356756134
1100329 8 18196939872872223785
11963148 33 17548408663294212327
12156800 1 16300042676936220564
12166972 35 17895202081955651446
12422481 6 18052223432366598288
12788726 201 18190180079563417490
133893 2 18124341503416702681
13402501 40 18337668745301200364
14784336 7 18115294597105635554
14790565 3 17403742146976815913
14866123 147 18196376914439410289
15927050 60 17910111644459483126
16719943 64 17689999360008909484
17818456 19 17758952624325206154
20642791 35 18409161104942724777
20721686 56 18338515343790336656
21344244 246 18124579041500565119
23352939 185 18272095988970121459
23557571 272 17985838038079320358
23559900 14 18262234529795378717
3178227 256 18049742724103437561
329604 57 18409452458054222046
3298306 158 17980485877484174588
4280585 95 18335974273407711624
469060 322 18198072382469374138
532947 4 18267585903868254572
5385378 56 18125448754686315905
59755656 215 18266459999925602756
6823239 73 18338504287975051769

> <PUBCHEM_SHAPE_MULTIPOLES>
514.33
11.37
5.33
1.19
2.94
4.62
-0.1
-9.24
1.62
-6.32
-0.92
-0.49
0.15
1.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
1095.836

> <PUBCHEM_SHAPE_VOLUME>
290.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$