54477
  -OEChem-04172421153D

 45 46  0     1  0  0  0  0  0999 V2000
    4.1332    3.1290   -0.1507 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1470   -1.1393   -1.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225    1.8985   -0.6221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616   -2.6006    0.6318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1234   -0.1277    0.2147 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4507   -0.6463    0.7856 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6848    0.1704    0.2461 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6011    1.3235    1.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9777    1.9788    1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7799    1.1820    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306   -1.0156    0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5220   -0.9290   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0114   -1.2052   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4427   -0.7390   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8461   -0.3421    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253    0.9732   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7351   -1.3027    0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5438    1.3424    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0536   -0.9338    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4578    0.3888    0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.0735   -2.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -3.4788   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477    0.5401   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832    0.9775    2.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8199    2.0379    0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9193    3.0371    0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4354    1.9135    2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7166    1.6671   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8311    1.1322    0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160   -1.8408   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.3935    1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2423   -0.4478   -1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0093   -1.8969   -0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152   -0.3054    1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2574   -1.9271   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6017   -0.3046   -1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3367   -1.6343    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7711   -1.6709    1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4894    0.6579    0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7853    3.0625   -2.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857    2.0139   -2.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5379    1.3217   -2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446   -4.4377   -0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9970   -3.0830   -1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5604   -3.6444   -0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 17  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54477

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
70
62
20
33
79
28
54
4
66
93
14
57
26
60
17
65
50
30
53
48
29
41
8
88
82
68
23
24
64
51
5
84
73
92
78
39
94
49
38
91
7
76
74
35
12
77
22
87
21
69
56
19
81
46
83
71
80
27
43
1
25
10
86
37
85
40
75
67
36
18
15
59
55
3
44
32
31
11
16
52
61
42
13
34
6
72
58
45
47
90
9
63
89

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.11
10 0.27
11 0.3
12 0.27
14 0.54
15 0.09
16 0.08
17 0.08
18 0.11
19 -0.15
2 -0.57
20 -0.15
21 0.28
22 0.28
3 -0.36
34 0.37
38 0.15
39 0.15
4 -0.36
5 -0.81
6 -0.73
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 donor
5 5 7 8 9 10 rings
6 15 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000D4CD00000002

> <PUBCHEM_MMFF94_ENERGY>
66.9369

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18040994068751640944
10595046 47 18342453760144614787
10759866 29 18273213118712410335
11089746 13 18341896337788255800
12107183 9 17694505841020674947
12166972 35 18335419105903739245
12236239 1 18273492369032899754
12633257 1 17822002121353882474
128620 24 16200435775555687433
13140716 1 18261953055077254466
13167823 11 18272929380520153431
13533116 47 18341609334982569163
13583140 156 16805322228021506499
14251739 40 18410854326468058671
14739800 52 17844513600010649904
14790565 3 17899428755541888172
1601671 61 18335430041275044676
17349148 13 18408885152898350489
17492 89 18271246024071124591
17818456 19 17699575744849599081
18681886 176 18131346410946746834
192875 21 18335702784356830925
19377110 9 18201447995373866227
200 152 18341888615436589895
20157964 124 18335414695140592311
20511986 3 18270665511842981369
20645477 70 18335416859461601186
20715895 44 17909832038189880065
20739085 24 18113901580946059628
21033648 144 18115018731329072773
21033648 29 16805594876756215909
23402539 116 18342731902158118931
23557571 272 16702030777055904545
23558518 356 17897455109903526186
23559900 14 17201930223550282455
335352 9 18336547218604540556
4409770 3 16463339661576467990
474 4 18260267490070380288
5104073 3 18261115187902944057
67856867 119 18341606010319004337
8272917 22 18411704249120022186
9709674 26 18410863122651193643
9971528 1 18263085431167168110
9981440 41 18265898153672730040

> <PUBCHEM_SHAPE_MULTIPOLES>
431.12
11.37
3.18
1.24
12.19
0.53
-0.35
-1.89
0.07
-3.48
-0.34
0.44
-0.37
-1.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
877.706

> <PUBCHEM_SHAPE_VOLUME>
256.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$