71721498
  -OEChem-04252410173D

 38 39  0     0  0  0  0  0  0999 V2000
   -3.6465    0.4537   -3.2886 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222   -2.1701    2.8316 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1282    1.4793    0.4629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212    1.4351   -0.7329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4041    0.5353    1.3663 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350    0.8425    0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9622    1.3231    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076    0.0558   -0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275    2.0848    1.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4482   -0.4875    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560    2.5845    0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1419   -1.3232   -1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4571   -1.8977   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4869    0.3364   -0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847   -0.2374    0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580   -0.2437   -1.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9495   -1.4028    1.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0088   -1.4068   -1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8133   -1.9612    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9352    1.7059    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2047    0.2096    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832    1.9724   -0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699    0.4574   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2775    0.6997   -1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859   -0.7813   -0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8290    2.9506    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302    1.4412    2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0945    0.3467    0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -1.1037    0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942    3.2151   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389    3.1514    1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4884   -2.1460   -1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3319   -0.7052   -1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1469   -1.0999   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9365   -2.4896   -1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2963   -2.5486    0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7021   -1.9210   -1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3688   -2.8664    0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6  7  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 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  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 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71721498

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.11
11 0.26
14 0.29
15 0.29
16 0.11
17 0.11
18 -0.15
19 -0.15
2 -0.11
3 0.58
37 0.15
38 0.15
4 -0.71
5 -0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 13 hydrophobe
1 2 hydrophobe
1 4 acceptor
1 5 acceptor
3 6 7 9 hydrophobe
3 8 10 12 hydrophobe
5 3 4 5 14 15 rings
6 14 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0446621A00000001

> <PUBCHEM_MMFF94_ENERGY>
24.6001

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.866

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 13398367797070699156
10730089 88 17967523614782090381
10803635 8 17530675498925598306
12363563 72 18343303703664974320
12523318 42 14117517670720845967
12596602 18 15697988653124842138
12633257 1 14692291797920043712
12892183 10 13254806732806393092
13103583 49 15913337887980574226
14178342 30 14692024612347493597
14251740 79 17822023016486218482
14341114 328 14476681974523637272
14844126 61 17703510974211575520
14950920 106 14979664495347698058
15183329 4 12396294847515654800
15188451 53 15554151649320924789
15475509 35 15762717147544656783
15880784 105 17060328631257103634
1768 210 12758007882984601422
17780758 139 15626222407787009614
17870717 6 17821727251599210871
18927931 339 18271537411763081206
193927 3 18341905091004996844
20645477 70 18125707122496516993
20693207 138 17969499484063414265
21307412 95 18041842938910205395
21401589 2 8286196171628112988
21650355 55 13973404746625355183
21713013 43 17749955577876572552
22393880 68 17385721422396179368
22849339 104 17313380197018347691
23403322 49 18412544314610596656
23557571 272 17533759757822717029
23559900 14 18260822743996892656
270888 7 10953731210231752718
27216 239 10375875181888286897
2748010 2 15943704453962634705
2838139 119 13551473692217191158
312425 83 16371280018478569262
314194 84 17988923405757644936
484985 159 18335998496865129611
4938544 92 15912777081168270416
5365585 94 18337405854943547794
559249 180 17917430882959812121
58260988 647 18196932395703393827
6431902 208 18271248223384186294
7970288 3 18202001075049907694

> <PUBCHEM_SHAPE_MULTIPOLES>
387.95
13.87
2.68
2.43
33.88
1.76
-0.22
4.13
12.29
-4.67
0.16
0.31
-1.08
2.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
756.814

> <PUBCHEM_SHAPE_VOLUME>
238.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$