2824236
  -OEChem-05211319543D

 31 33  0     0  0  0  0  0  0999 V2000
    2.2114   -2.8082   -0.1396 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5828    2.4828    0.0822 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274    2.5131    0.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7353    0.1932   -0.0366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804    0.4556    0.0064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7022   -0.5274   -0.3883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2436    1.6020    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710   -0.2199   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2487    0.8003    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3574   -0.1244    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    1.5050    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8961    2.7932    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153   -1.5708   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693    0.7529    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1823   -1.4514    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579   -1.9490   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4119    0.3745    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6232    0.2864   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7563   -0.9763   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2686   -2.3192    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4962   -1.8123   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524   -0.5611   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5072    3.8015    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9059    1.8187    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2119   -1.8312    0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8614    1.2918   -0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0432   -2.9974   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1907    1.1306    0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8017   -1.2706   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1581   -3.3592    0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3749   -2.4481   -0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 18  1  0  0  0  0
  6 21  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  2  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 20  2  0  0  0  0
 15 25  1  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 26  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2824236

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.18
10 0.05
11 0.72
12 -0.11
13 0.18
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.16
19 -0.15
2 -0.08
20 -0.15
21 0.16
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.55
5 -0.57
6 -0.62
7 0.14
8 0.12
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
5 2 5 7 9 12 rings
6 6 10 15 18 20 21 rings
6 8 13 14 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_CONFORMER_ID>
002B182C00000001

> <PUBCHEM_MMFF94_ENERGY>
56.3065

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10447042 23 18409158909834946950
10616163 171 18340207375826046230
10835480 77 18409438207031688573
108634 29 18261405450821260650
11806522 49 18407761434909006900
12516196 113 18343863337755657753
12553582 1 18341597244217127350
12596602 18 16988846111169298987
12760667 363 18341894091530363869
13402501 40 18409167731307772363
13544653 18 18408611365586266225
13631057 29 18412826863482027744
13685833 64 18336269024397353019
13911882 115 17988368074902406782
13955234 65 18055352706287964216
14790565 3 17184752935795185924
14840074 17 17989484143249099615
14866123 147 18268433434999128601
14931854 50 18114178610051642783
15183329 4 18334849486424756837
15196674 1 18339080389466284622
15352361 1 18410575093432485019
15927050 60 17622444265827910860
17492 89 18195808466891128006
17857418 61 18410011030924174561
19141452 34 18265620874942987353
200 152 18344143691846293265
20028762 73 18343300362613565054
20261772 1 17989201564529175086
20281475 54 18410580569394922832
20374829 77 18334855030641966969
20403669 9 18341618105089626919
20645477 70 18261951959222472065
21267235 1 18411144636018215958
21673915 165 18411419492735439386
221490 88 18335988665531923024
2215653 11 18410001148953578023
23424784 1240 18270412598124878910
23559900 14 18337945788061747657
239999 70 18272939332343980814
2871803 45 18334575720376389186
3004659 81 18113615707189127252
314194 84 18272366516096345367
329604 57 18408606959345232126
335352 9 18410291403160128237
3421961 26 18341048639496926097
4214541 1 18338517434859576640
46194498 28 17458904967490454069
463206 1 18266742561639821927
465052 167 18272093828659730294
5104073 3 18200306620546849592
5283173 99 18115016403747221573
559249 180 18411135806340941321
59682541 35 18272078453594559376
6431902 208 18410853282954756983
7970288 3 18339921640458614479
9709674 26 18196939868371079846

> <PUBCHEM_SHAPE_MULTIPOLES>
417.08
13.68
3.22
0.64
1.2
0.24
0
-8.13
-0.47
-0.93
0.12
-0.11
-0.04
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
893.9

> <PUBCHEM_SHAPE_VOLUME>
232.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$