57387012
  -OEChem-04192423473D

 24 26  0     0  0  0  0  0  0999 V2000
    5.5016   -1.6682    0.2054 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3768    1.8004   -0.2504 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5495   -2.1399   -0.3343 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3863   -0.7457    0.1623 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7124   -0.3487    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    1.0170   -0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965    0.2970    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393    0.2579    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428   -1.1872    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949    1.5710   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107   -0.9465   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5620    1.4257    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249   -0.6423    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963    0.7192   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047   -0.9833   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9559    1.3891    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6274    0.1845    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7043   -2.2509    0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3363    2.6331   -0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9701   -1.8692   -0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021    2.3890    0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2943    1.1427   -0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5195    2.2966    0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7126    0.1553    0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 18  1  0  0  0  0
 10 14  2  0  0  0  0
 10 19  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57387012

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 0.18
14 -0.15
15 0.19
16 -0.15
17 -0.15
18 0.15
19 0.15
2 -0.08
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.19
4 -0.57
5 0.23
6 0.04
7 0.33
8 0.05
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 acceptor
5 2 4 5 6 7 rings
6 5 6 9 10 13 14 rings
6 8 11 12 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
036BA80400000001

> <PUBCHEM_MMFF94_ENERGY>
39.459

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.369

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18342172271824163775
10616163 171 18341614845304790951
11471102 20 18334013895867949172
11806522 49 18336826497644836637
12107183 9 17762620585944426409
12236239 1 18411983559538437865
12403259 226 18411131459090947401
12916754 54 18408885157040557733
13167823 11 18411135848499511926
13288520 33 18411702045806749334
13675066 3 17846492617433422094
13760787 5 17748835107098509844
13862211 1 18334009459261944474
14576447 43 18338795740139659222
15196674 1 18410575097722197036
15442244 35 18410294674949397784
15536298 74 18412826902047250872
15788980 27 18259988158282376160
17492 89 18337674242727749827
17834072 33 18409731780946355564
17862501 102 18410854339468751848
1813 80 17386009446955443404
18186145 218 17385721404636035552
19050596 39 18413109450464975313
19141452 34 18411139104559313677
19422 9 18410858771569208501
200 152 18342738528707126817
20279233 1 15697998526642420869
20281475 54 18409165519441345220
20612939 158 18041003951207547564
20645477 70 18408887326299813558
21267235 1 18409738347782675979
21452121 103 18270952544950504608
21709351 56 18261107456908913868
221490 88 18190749815126744683
22646028 1 18410572894229764453
23402539 116 18411695465536959358
23402655 69 18408604742646599085
23559900 14 18341606027530879248
26918003 58 18131348574871564616
2871803 45 18113892771245065350
29717793 49 18272649030507915485
3286 77 18413105091289707516
335352 9 18338235960294264605
3545911 37 18412265008697917377
42 15 18411702075618312732
4214541 1 18411138009152891921
474 4 17605560057639208932
4921388 177 16371298830408686259
4990 188 18201449060203800676
5104073 3 18413390951153396833
559249 180 18337668603414207907
573450 72 18412822465198152913
602551 16 16056307453179820726
633830 44 17095246916546372041
67856867 119 18338795723492955616
7495541 125 17632291323834287704
77779 3 18411420617737127173
9709674 26 18410301332133096651
9971528 1 18040435508059662860
9981440 41 17327177053449434696

> <PUBCHEM_SHAPE_MULTIPOLES>
343.32
11.14
1.94
0.65
1.21
0.05
0
4.01
-0.27
-0.07
0.1
-0.01
-0.03
-0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
743.075

> <PUBCHEM_SHAPE_VOLUME>
192.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$