57400967
  -OEChem-05082409053D

 32 33  0     1  0  0  0  0  0999 V2000
   -3.6512    3.7955   -0.8076 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1677    2.6744   -0.4058 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124   -1.1578    0.9479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -3.9680   -1.1805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826   -3.6335    0.4666 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775   -2.0085    0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779   -1.8760   -0.0359 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9710   -0.7659    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635   -0.5879   -0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0207    0.2183    1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9332   -3.2333   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6264   -0.0033    0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4058    0.5739   -1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7630    1.3803    0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556    1.5581   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5856   -0.0449   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2928    1.2133    1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2109    1.1301   -0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179    2.3884    0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770    2.3468   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996   -2.2672    1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6789   -2.8414   -0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3174   -1.3821   -1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307   -1.3461   -1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015    0.0839    2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9445    0.7132   -2.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8047    2.1451    1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636   -0.9860   -0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669    1.2563    1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9582    1.0823   -1.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6519    3.3284    1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892   -4.8423   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  1  0  0  0  0
  4 32  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  2  0  0  0  0
 10 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57400967

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
34
32
18
13
22
35
30
33
12
7
42
21
26
24
16
39
17
8
28
40
38
4
41
27
3
20
5
31
2
25
37
19
29
43
14
11
6
10
23
36
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 -0.15
11 0.66
12 0.08
13 -0.15
14 -0.15
15 0.19
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.19
20 0.18
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.5
4 -0.65
5 -0.57
6 0.14
7 0.34
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 11 anion
6 12 16 17 18 19 20 rings
6 8 9 10 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
036BDE8700000001

> <PUBCHEM_MMFF94_ENERGY>
51.7191

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.513

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17835003790053612436
10498660 4 18265615579221216612
10670039 82 17542522969166450044
10871710 139 17829621904116711172
11370993 70 18337665321964495172
11477941 20 17620488238937487748
11640471 11 17894623790479151456
12173636 292 18409725154001878141
12788726 201 18045209685962487883
13134695 92 17537991468787133914
14250199 8 17835519319732242889
14790565 3 18341057384852291513
17134986 127 18265616485401371716
17357779 13 17554317399567277967
17492 54 16533699171400430780
17980427 23 17687145770139804571
18186145 218 18200031733512140497
20510252 161 18121786294402392626
21304303 282 17837725145777960358
21524375 3 18261112911475441258
21860390 5 17546717158689329333
2255824 54 18050847719385305538
22907989 373 18265060312922278677
23419403 2 11517069303805143907
23557571 272 17981902040134254326
23558518 356 18263348236069535403
23559900 14 17690268315002198617
238 59 18196657285128925595
26353 1 17194019572322121519
3060560 45 18051688850270810830
350125 39 18338246976447801563
474 4 18048031870534131401
5262128 65 17131557137287464304
7364860 26 17621870999009441059
7808743 9 18263929993863918284
81228 2 18051423064620170466
84936 182 18124588683069115329
9981440 41 18337379474636737667

> <PUBCHEM_SHAPE_MULTIPOLES>
388.58
6.57
4.71
1.18
2.53
3.68
0
-7.85
-1.91
-0.1
-0.78
-0.21
-0.17
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
819.757

> <PUBCHEM_SHAPE_VOLUME>
218.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$