63984220
  -OEChem-04192420163D

 37 38  0     0  0  0  0  0  0999 V2000
    6.6461   -1.9725    0.6585 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907    1.4874    0.6939 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976    1.0150   -0.8195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8084   -2.6516   -0.5061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7866   -0.4298    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899    1.1835    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0968    2.5330   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548   -0.1179    0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3930    2.2753   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2836   -1.8208    0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6536    0.5599   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569    2.1730   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1888    1.8612   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412    0.3382   -0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8885    1.0439   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7579   -1.0565   -0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0522    0.3550    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219   -1.7454   -0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0689   -1.0398    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2571   -3.9911   -0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083    2.5536   -1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2734    3.4952    0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745   -0.8855    0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    2.2810    0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    3.0641   -0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9297   -2.2010    1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3803   -1.8425    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6936    0.3316   -0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5428    3.2036   -0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8657    2.6328   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258    2.1292   -0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669   -1.6110   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9395    0.9195    0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9181   -2.8321   -0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8874   -4.4162    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3501   -4.0355   -0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8617   -4.5823   -1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63984220

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.11
10 0.42
11 -0.15
12 -0.15
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.11
2 -0.36
20 0.28
23 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.56
5 -0.14
6 0.08
7 0.28
8 -0.15
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 14 15 16 17 18 19 rings
6 5 6 8 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
03D0525C00000001

> <PUBCHEM_MMFF94_ENERGY>
65.9182

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.451

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 17766546225674196183
10835480 77 18409721855262110708
11796584 16 18339359656845668584
12555020 224 18409440368101208989
12916748 109 9439109971105782972
12990986 174 18411419548601597855
13167823 11 18334296457091473688
13911882 115 17845940611552991974
14251751 18 18412825819383092267
14429380 30 18264490757267620266
15196674 1 18409169904898353456
15352361 1 18410295817310283320
15728490 51 18409727362395835186
17492 89 18265332996317244203
17857418 61 18340769346727195791
19141452 34 18410016494613757089
20028762 73 18410290282016109818
20374829 77 18261674770718295784
20626108 58 18334288812213542032
20843269 155 18338792428931448602
21250096 35 18342177743449397384
23402539 116 18335980883441384290
23559900 14 18411130351100330472
25122255 55 18341621360949195726
26918003 58 18270397188003422400
3004659 81 18040436556042167232
316301 35 18339920510839134386
3246872 21 18408880729035680234
339767 52 18341324522399505630
4214541 1 18336829693111541517
4283 87 18334571356357573643
439807 62 18262240040376290515
44062 13 18407479964279731799
463206 1 18336553814688117067
5104073 3 18273218607617389592
559249 180 18261110712889964073
5924683 9 18413107286249857487
6431902 208 18337951310925583535
67856867 119 18334299799104213460
88748 71 18263651830317126691
9709674 26 18188779481900529521

> <PUBCHEM_SHAPE_MULTIPOLES>
399.92
14.82
3.68
0.79
12.32
2.72
-0.03
9.86
-1.37
-4.45
0.41
0.09
0.09
-0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
821.118

> <PUBCHEM_SHAPE_VOLUME>
236

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$