62065
  -OEChem-04242406243D

 31 31  0     1  0  0  0  0  0999 V2000
    3.7301   -1.4658    0.5959 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642   -1.9615   -0.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    1.5006    0.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9485    1.7808   -0.0114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310    0.8297   -0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6726    1.2056    0.4246 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4743    0.2632   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3142   -1.1025   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683    0.0034    1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5959    1.1351   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564    0.6287   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9463   -1.6089    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318   -0.7432    0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0956   -3.3474   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6115    2.8824   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927    1.7166   -1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3784    0.1187   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387    1.9592    1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593   -0.3876    1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608   -0.8043    0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6346    0.2906    2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3912    2.1891   -0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7741    2.6154   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4832    2.0861    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1391   -2.6657    0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3979   -3.7378   -0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412   -3.8813   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -3.5503    0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9120    3.2681    0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816    3.0807   -1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516    3.4272    0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  2  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 14 26  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
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62065

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
36
35
26
9
18
19
17
3
34
31
5
20
37
29
33
27
22
38
7
16
25
12
15
10
21
24
30
4
6
28
14
23
13
32
1
2
11
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.11
10 -0.15
11 0.08
12 -0.15
13 0.11
14 0.28
15 0.28
2 -0.36
22 0.15
23 0.36
24 0.36
25 0.15
3 -0.36
4 -0.99
5 0.14
6 0.27
7 -0.14
8 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
6 7 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000F27100000024

> <PUBCHEM_MMFF94_ENERGY>
48.4286

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18194679268111272278
11471102 22 18191320294405762337
12202030 40 14852146409132518218
12251169 10 18410007728400376666
12507560 14 18195237820033876890
13140716 1 18409721881310528090
13172582 1 18338792300029071514
13380535 21 18338524152552060844
13922767 16 18266737987193358809
14178342 30 18194104438536838328
14614273 12 17900803144453154364
14617773 55 18128522950411119807
14790565 3 18194975045814849524
15309172 13 18339364046117713083
15375462 189 17896028859318903082
15442244 35 18410851075320246818
16945 1 18338510838074412910
18175812 5 18040723519738973997
193761 8 18337948021317809702
20510252 161 17620755424172466096
20511035 2 18042425614940742615
20671657 1 18409172129802442524
21029758 27 18116719508962065004
21501502 16 18338792437668511070
21524375 3 18131064892687865149
22094290 62 18411981343161291784
2334 1 18265607874287413878
23402539 116 18055616336202521582
23419403 2 14434945273316253694
23558518 356 18190176978528223746
2748010 2 18334575698595558893
53812653 11 18338519612576638758
57003041 12 17908146825591448216
589210 1 18338230600053623126
68250623 7 18338233890072535310
74978 22 18411697703605310630
7832392 63 18411696612889397620
81228 2 18046342212903504631

> <PUBCHEM_SHAPE_MULTIPOLES>
297.92
5.68
3.18
0.86
0.66
0.83
0.15
-1.96
1.51
-0.75
-0.31
0.37
0.05
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
593.29

> <PUBCHEM_SHAPE_VOLUME>
182.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$