11833813
  -OEChem-05072401533D

 30 30  0     0  0  0  0  0  0999 V2000
    0.4973   -3.2643    0.1293 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1177    0.2567   -0.4383 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108    1.6446   -1.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019    0.7037    0.2721 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733   -0.8050   -1.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5039    1.2674   -0.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407   -0.2121    0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3593   -0.5318    0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837    0.5078    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7330   -1.8214    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5952    0.2546    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0445   -2.0744   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9755   -1.0364   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977    2.7854   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2037   -0.2375    1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0479    2.5627    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060    0.5860    1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749   -1.0505    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9453    1.4893    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3594   -3.0738   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9956   -1.2394   -0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5363    2.5489    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128    3.2350   -0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600    3.5099   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1904   -1.2235    0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7510   -0.2928    2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2400    0.0941    1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8999    3.2447    0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2699    2.9343   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7330    2.5823    1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11833813

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
8
6
26
3
27
10
37
11
22
15
32
4
2
33
20
28
29
30
7
5
25
38
9
23
12
40
17
19
39
24
16
21
34
35
18
31
13
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.11
10 0.11
11 0.08
12 -0.15
13 -0.15
14 0.28
15 0.28
16 0.28
19 0.15
2 1.24
20 0.15
21 0.15
3 -0.55
4 -0.55
5 -0.7
6 -0.36
7 0.14
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
1 5 acceptor
1 6 acceptor
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00B491D500000001

> <PUBCHEM_MMFF94_ENERGY>
41.5599

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18201729452400502671
10967382 1 18194121819947419697
13140716 1 18337959012249812353
14178342 30 18411132511315171963
14614273 12 18261100855955688295
15442244 35 18335697282466561096
15775835 57 18040435507489671060
15852999 172 17989490727592336198
16945 1 18410019865872784723
17041 49 18261107491580134904
17134986 127 18337394821024604957
17357990 137 17895207600909219342
1741750 31 18271526382176197873
1813 80 16951121747916099258
18186145 218 17987533540616903002
192875 21 18267287906173449125
20510252 161 18271248338793817851
20600515 1 18413108330127883740
20645477 56 18343867705948576401
20671657 1 18051133588556937923
21501502 16 18193841663388856740
21524375 3 18259702289955152299
2334 1 18121504815141160049
23402539 116 18342726412994755348
23557571 272 17846501473402811497
23559900 14 18059859425026246898
23598291 2 18041840735390736294
2748010 2 17686056093913309013
305870 269 18336826385928539027
58051976 378 18413103953524118959
6992083 37 18186515535887403140
7364860 26 18125718985164656882
74978 22 18189898806391555874
7832392 63 18339084761532040973
81228 2 17909834576135334619
9981440 41 17178836446688594920

> <PUBCHEM_SHAPE_MULTIPOLES>
315.59
5.86
3.3
0.96
1.67
0.42
0.1
-2.21
-0.63
-0.93
0.13
0.62
0.02
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
609.577

> <PUBCHEM_SHAPE_VOLUME>
196.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$