46907724
  -OEChem-04192419073D

 35 37  0     0  0  0  0  0  0999 V2000
    6.4533   -1.6163    0.0604 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137    2.5604    0.3935 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540    0.6520   -0.7014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0137   -2.2513    1.0821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2125    0.2444   -0.4290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5682   -1.2145    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3061    0.0949    0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3116   -1.6684   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7518    1.1642   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7769   -0.5509   -1.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707    1.0145   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889    0.9172    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523    2.1850    0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1946    0.3228    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3279    1.1286   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3309   -1.0610    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5973    0.5507   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004   -1.6390    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7335   -0.8332    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3719   -1.0416   -0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2331    0.4587    1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5882   -0.0792    1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5292   -1.9602    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5362   -2.5519   -1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5982    2.0906    0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5049    1.4028   -0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5079   -0.3249   -2.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630   -0.8794   -2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8774   -1.9574    1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2336   -3.1023    0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3321    2.8993    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2620    2.2084   -0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629   -1.7094    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4703    1.1920   -0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6894   -2.7188    0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  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
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 31  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 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46907724

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
13
19
15
12
8
14
16
7
23
17
6
10
4
20
22
1
24
21
9
18
5
11
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.11
10 0.37
11 0.46
12 0.17
13 -0.11
14 0.05
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.11
2 -0.08
29 0.36
3 -0.82
30 0.36
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.99
5 -0.57
6 0.27
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 4 cation
1 4 donor
3 3 5 11 cation
5 2 5 11 12 13 rings
6 14 15 16 17 18 19 rings
6 3 6 7 8 9 10 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>
02CBC14C00000002

> <PUBCHEM_MMFF94_ENERGY>
37.7391

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18342173311127349206
11045515 52 17968095291978039804
12166972 35 17749114383542491300
12236239 1 18334580105875628148
12553582 1 18271232893764406054
12596602 18 16988842825672421675
12633257 1 16056875853436079979
12760667 363 18343577417598520215
13103583 49 18130525105799117715
13167823 11 18409728452399357678
13288520 33 18409449172124581037
13402501 40 18187651357428000795
13533116 47 17983572194397822903
13544653 18 18409727378436202181
13740256 8 18409168818049886696
14123255 352 9511464428618718202
14252887 29 17703516540673573412
14350574 20 18260269633876278310
15196674 1 18410854365133099422
15209289 33 18335702784303817203
15352361 1 18410012165096409555
15375462 189 18271523186351374605
15527383 91 18130790087811345489
15537594 2 18271529813507018342
17349148 13 17822292358222184112
17492 89 18267302032880795022
17780758 139 17989488498271779171
17844677 252 18409172099474096284
1813 80 18261968395993905205
18927931 339 18201155464555087276
193927 3 18341899567397564126
200 152 18408603635114495528
20261772 1 17988921201706277478
20281389 69 9655282745077947294
20281475 54 18412822520832559901
20291156 8 18412541020186187653
21054139 6 17894349956724352330
21150785 3 17895486860769690158
21267235 1 18412550877726780862
21403212 168 18200041630139956481
21713013 43 17749381581488740639
221490 88 18410291419759754832
22950370 63 18411986883384227980
231179 274 10807945872219125685
23402539 116 18335416833976250716
235170 7 16660352680192050006
23522609 53 18121251768933562908
23557571 272 17773596023347219348
23559900 14 18411125936063522792
26918003 58 18410007698019211252
3004659 81 18187079546877113958
312423 11 18340498794047874452
314194 84 18342454897646550471
3268164 11 15502650482026689855
329604 57 18333735744995445998
351380 3 18410572873177265462
3737641 26 18200320901013038406
4214541 1 18410572842764425773
465052 167 18271249416524959247
4921388 177 16588032324787269969
5104073 3 18200587004728487136
5486654 36 18409455799644130635
559249 180 18340200800642338917
7495541 125 17917703609504677760
7970288 3 18340482360991803807
83771 10 18411698807164278069
8863177 126 18263650734747330931

> <PUBCHEM_SHAPE_MULTIPOLES>
385.86
12.95
2.43
0.91
7.91
0.36
-0.08
-8.84
1.51
-1.01
0.42
-0.88
-0.19
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
798.273

> <PUBCHEM_SHAPE_VOLUME>
225.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$