16188836
  -OEChem-04242412453D

 30 32  0     0  0  0  0  0  0999 V2000
   -2.2490    1.2147    2.4460 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2658    0.4830    0.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868   -2.0561   -0.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274   -1.5895   -0.8895 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6567   -1.3002    0.4007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934    0.8117   -0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7357    1.2445   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806    0.1084   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834    0.0677    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220    1.1595    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1228    1.7748   -1.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2599    2.0559   -1.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2409   -0.0786    0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0857    0.1810    1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329   -0.6654   -1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899   -1.2529   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0558    1.0230    1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429   -0.5204    1.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3903   -1.3668   -0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8952   -1.2943    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5403    2.1036    0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294    2.2226   -2.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317    2.7640   -2.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8551   -0.7382   -2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5495    1.4329    2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945    1.8139    0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0366    0.6455    1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6524   -0.4771    2.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8979   -1.9700   -1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7962   -1.8407    0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16188836

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.11
10 -0.11
11 -0.15
12 -0.15
13 0.37
14 0.11
15 -0.15
16 0.71
17 0.06
18 -0.15
19 -0.15
2 -0.28
20 -0.15
21 0.15
22 0.15
23 0.15
24 0.15
28 0.15
29 0.15
3 -0.09
30 0.15
4 -0.57
5 -0.51
6 0.09
7 0.09
8 0.05
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 2 acceptor
1 4 acceptor
1 5 acceptor
5 2 6 7 11 12 rings
5 3 5 9 13 16 rings
6 8 14 15 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00F705A400000002

> <PUBCHEM_MMFF94_ENERGY>
57.1704

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.525

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16343693353046583879
11543360 7 13262691351773289616
11578080 2 18129078161498690129
11595378 159 17418103112938034745
11796584 16 16153417355131816914
12107183 9 17269494044787991146
12363563 72 17748832916380378101
12553582 1 18188788204820605351
12596602 18 17489588999594566538
12633257 1 16559039319917870603
12707595 3 17386011705818161545
12714826 92 15430619315107455761
12892183 10 17703794699518852016
13544653 18 18334575741482064556
13583140 156 17131824318449191585
14252887 29 18408040719367773344
14341114 176 17704360969640157810
14341114 328 17203612617974155314
14386348 63 17894630370216016267
14787075 74 17631444734325112440
14849402 71 17488448850067996064
15475509 35 17694232466964863955
15880784 105 18412543197961311130
16752209 62 16226038985955970849
17357779 13 17968088729240760573
17780758 139 17845087360006150130
17870717 6 16370724816514157795
1813 80 18187940468592273909
19141452 34 18410293580275686141
193927 3 17895201008123870073
19862831 5 14923943448673725433
200 152 18273205418194315941
20261772 1 18342170094476536422
20374829 77 17385999594321434825
20645477 70 17822292456473805269
20693207 138 16153994672304730709
20871999 31 15285355124500680173
21065198 48 17775007868626576634
21304303 282 16157885654518206949
21673915 165 18271803561869529942
21756936 100 16343407514920949952
22079108 93 17488451044321126968
23175994 123 17313388950403971333
23402539 116 17603860079291411764
23557571 272 17749940064734645004
23559900 14 15791730849676721436
314173 85 18186520999065068389
392239 28 17559384954186014322
4028521 119 9583519806701538627
4921388 177 14562823144382634585
5104073 3 18338505327932072600
5283173 99 16588289597106816533
7097593 13 17702398264106801745
7808743 9 13326273945002975402
90316 7 17346332487809928433

> <PUBCHEM_SHAPE_MULTIPOLES>
394.94
10.38
1.95
1.68
3.62
0.18
-0.46
4.58
-3.67
0.62
0.37
-1.4
-0.89
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
854.685

> <PUBCHEM_SHAPE_VOLUME>
221.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$