54680085
 OpenBabel05082101323D

 58 62  0  0  1  0  0  0  0  0999 V2000
  -10.4369    0.3784    0.9125 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3258    1.4757   -0.7579 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3104    1.6662   -1.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8659   -0.0834    1.9033 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1150    0.1942   -2.8698 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952   -1.2010   -0.7484 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5861   -0.8639   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1962    0.1743   -1.0388 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9224   -0.0402   -0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5791   -2.4822   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6798    0.2039   -0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945    0.4295    0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4395    0.5946   -1.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4648   -3.2427   -0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2301   -2.8988    1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2151    1.5631    0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916    0.0225   -1.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379    0.4124    0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6981    2.1496   -0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4197    0.2578   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0017   -4.4199   -0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7671   -4.0759    1.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9615    0.0495   -1.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5078    0.4394    0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6403    2.0938    2.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527   -4.8366    0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5784    3.2322   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8409    0.2863    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5230    3.1787    2.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9915    3.7469    0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7291    0.7274   -0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3227   -0.1276    1.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0990    0.7549   -0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6927   -0.1001    1.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5808    0.3411    0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542   -1.3980   -1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040   -1.7922   -0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6231   -0.5326    0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414   -0.0203   -2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7461   -2.9286   -1.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5412   -2.3423    1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2498   -0.1476   -2.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4425    0.5691    1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0532    1.6433   -1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6329   -0.1270   -2.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8177    0.6369    1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6917   -5.0119   -1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4949   -4.4014    2.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3193    1.6797    2.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0706   -5.7532    1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405    3.6716   -1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6659    0.6517    2.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8473    3.5773    3.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6771    4.5883    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3981    1.0879   -1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6724   -0.5076    2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7776    1.1077   -1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0529   -0.4320    2.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2  8  1  0  0  0  0
  2 44  1  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  4 12  1  0  0  0  0
  4 52  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 36  1  6  0  0  0
  7  8  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 11  1  0  0  0  0
  8 39  1  6  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 14 21  1  0  0  0  0
 14 40  1  0  0  0  0
 15 22  2  0  0  0  0
 15 41  1  0  0  0  0
 16 19  1  0  0  0  0
 16 25  2  0  0  0  0
 17 23  1  0  0  0  0
 17 42  1  0  0  0  0
 18 24  2  0  0  0  0
 18 43  1  0  0  0  0
 19 27  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 28  1  0  0  0  0
 21 26  2  0  0  0  0
 21 47  1  0  0  0  0
 22 26  1  0  0  0  0
 22 48  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 29  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 30  1  0  0  0  0
 27 51  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
 29 30  2  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 33  1  0  0  0  0
 31 55  1  0  0  0  0
 32 34  2  0  0  0  0
 32 56  1  0  0  0  0
 33 35  2  0  0  0  0
 33 57  1  0  0  0  0
 34 35  1  0  0  0  0
 34 58  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
54680085

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
12
87
23
103
61
92
57
42
71
22
44
104
90
53
49
79
74
98
8
63
50
51
85
96
82
77
41
100
97
86
88
20
29
94
40
3
65
68
19
99
72
62
46
78
101
27
70
7
30
67
73
26
36
24
54
4
32
37
33
11
55
76
69
47
48
10
15
35
56
34
81
39
17
28
16
93
25
66
45
13
80
60
59
9
31
6
43
38
58
95
83
64
91
75
52
21
89
2
14
84
102
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
51
1 -0.11
10 -0.14
11 -0.14
12 0.05
13 0.71
14 -0.15
15 -0.15
16 0.03
17 -0.15
18 -0.15
19 0.08
2 -0.68
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
29 -0.15
3 -0.23
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 0.11
4 -0.53
40 0.15
41 0.15
42 0.15
43 0.15
44 0.4
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.57
50 0.15
51 0.15
52 0.45
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
6 0.28
8 0.42
9 -0.12

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 hydrophobe
1 2 acceptor
1 2 donor
1 4 donor
1 5 acceptor
6 10 14 15 21 22 26 rings
6 11 17 18 20 23 24 rings
6 16 19 25 27 29 30 rings
6 28 31 32 33 34 35 rings
6 3 9 12 13 16 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
35

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
03425A150000000C

>  <PUBCHEM_MMFF94_ENERGY>
122.5541

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.774

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18040714814035885597
10165383 225 18411141372787732644
10952577 141 17753061772327161972
11181472 205 18272093739389200329
11297750 10 17898562082490427190
11411753 29 18116149974634109285
11505856 67 17329710337209105644
11607047 141 18199194997058784375
11607047 191 18199457935505376120
117089 54 17615974305424305259
1200032 147 17703793664927625532
12120059 9 17676198097126156019
12342043 65 17897443883006739967
12522641 24 18341615889028881426
13008946 282 18201141192310853952
13533116 47 18410014291258305691
13540713 4 17824527596098956477
13726171 33 17560239270499675223
13751561 76 17967254182667026522
13835254 42 18335984156297141957
13955234 65 18409727331782587330
14114211 68 18338248145380279292
14118638 360 18341618088458793033
14347424 109 18340769231105976691
14400156 188 18043243553615702634
14461889 52 18040723614476233331
14565420 104 18340764940085449576
14675020 138 18335416898416688512
15131766 46 18128519626560548445
15183329 4 14045755832779549225
15392192 104 17896049878877955331
15419008 91 17822559535743819133
1577012 14 17632572756995611493
16096371 109 18409156719464605082
16990366 60 17607515843970280458
18393751 57 18190454055601289948
19304671 126 17774450481115109612
19315958 150 18334862723598469859
1979834 28 18040714779464793828
20505436 4 18059852926012715670
20771845 65 18128253377448552474
21033648 29 18194678396897952256
21049683 271 18189057487451351246
21130935 74 18335426730282923843
21344244 78 17915727683708843050
21703447 108 18262511468843545594
22149856 69 18041576762944028505
23559900 14 17677056724215377647
244849 19 17461133509871725750
249999 5 18409726249429638858
27425 322 18057041518062838500
3178227 256 18409157798082015146
394071 54 18202285844329889577
4073 2 18338237176044406691
4093350 32 18334292067550533897
4149490 64 18333168371484673531
4516262 110 18342730853595950428
5104073 3 18267304236393800737
5109719 28 18266187299815147177
513532 50 17530966839405563714
5385378 56 18411696599888522696
54076057 255 16702023110185873425
58083652 198 18270676464658296369
58260988 587 18410575102497368498
5912855 24 18200865292697838279
6289498 60 17343525327983511257
70251023 43 18192434061030409314
9831232 110 17532090493482704155
9962374 69 18270951346164603311

>  <PUBCHEM_SHAPE_MULTIPOLES>
702.75
24.04
4.68
1.96
70.52
5.08
-0.17
-12.34
7.51
-16.43
2.01
-1.35
-0.36
1.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1544.796

>  <PUBCHEM_SHAPE_VOLUME>
386.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
