3143083
  -OEChem-04192422243D

 37 39  0     0  0  0  0  0  0999 V2000
   -0.3114    1.7115   -0.1429 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796    1.4012   -0.5338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7946   -2.6081   -0.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124   -3.1057   -0.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -0.8290    0.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961    2.1649   -0.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270   -0.0628   -0.0652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4999    0.1566    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759   -0.8508   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0360   -0.1925   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9265    1.1811   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0817    2.1202   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6201    0.3807    1.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8403   -0.3832   -0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584   -0.8216   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2683    0.0988   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252   -2.2437   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5945    0.9550   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0057    0.4904    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1320    1.2033    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1555    0.2269    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5207   -0.9931    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5208   -1.2258   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4231   -1.7086    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169    2.6043    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9471    2.9026   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6767    0.7104    2.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3579    1.1614    1.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9239   -0.5372    2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8198   -0.5020   -1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0882   -1.3501    0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6528    0.3200   -0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593   -1.0234   -0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010   -3.5832   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2494    2.2772    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2222    0.3916    0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8666   -2.0164    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 17  1  0  0  0  0
  3 34  1  0  0  0  0
  4 17  2  0  0  0  0
  5 19  1  0  0  0  0
  5 22  1  0  0  0  0
  6 18  2  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3143083

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
8
11
13
4
6
3
12
9
5
10
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.08
10 -0.18
11 -0.14
12 0.46
15 -0.09
16 0.1
17 0.81
18 0.71
19 0.05
2 -0.56
20 -0.15
21 -0.15
22 -0.01
3 -0.65
33 0.37
34 0.5
35 0.15
36 0.15
37 0.15
4 -0.57
5 -0.28
6 -0.57
7 -0.49
8 0.28
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
3 3 4 17 anion
3 8 13 14 hydrophobe
5 1 10 11 15 16 rings
5 5 19 20 21 22 rings
6 2 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
4

> <PUBCHEM_CONFORMER_ID>
002FF5AB00000001

> <PUBCHEM_MMFF94_ENERGY>
54.9283

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.944

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18261948652926219472
10411042 1 17833830847882641103
10906281 52 18129964354695033996
11578080 2 16590257585998293303
12011746 2 18335133203005091877
12107183 9 17614837414621007112
12236239 1 17748826311063633156
12390115 104 18200044931978497505
12403259 415 18411971464562963848
12592029 89 18335421227564661002
12715332 25 18271806856093128015
12788726 201 17917153797671871768
12916748 109 18411422795617959564
13140716 1 18193848265233268465
13402501 40 18412545392826580206
13533116 47 17775288223445342054
13583140 156 16950554502425195363
13862211 1 18410289207350275118
14251764 18 18410570691850571016
14341114 176 18408327691834349800
14617045 38 18409174303409153238
14790565 3 18410296882726326064
14866123 147 18337106873052845939
15042514 8 18263930015370143475
15099037 51 18411418423224993412
15196674 1 18410009927107023476
15295992 7 17774439507130491680
17844677 252 18409172095332272124
1813 80 16877944919543918052
19141452 34 18411417358305388062
19489759 90 16877942724604892397
19591789 44 18338515343521382595
200 152 18060415815689069853
20028762 73 18201434826582643879
20645477 56 18409444817233757004
21033648 29 18337091419834289744
21236236 1 18341893060564782719
21267235 1 18409173215938272069
21279426 13 18196091045436290806
21478907 32 17907576187858044103
21682296 61 18269281153546898446
21781051 124 18042994084186212979
21859007 373 17897135010523637284
22224240 67 18413395341480346011
23402539 116 18343294885891140765
23536379 177 15841557353128545292
23558518 356 17828201331104462834
23559900 14 18272083959568948768
3004659 81 18334014961594715118
335352 9 18410572915789055917
350125 39 18410011026798551509
3545911 37 18412826898211141484
4073 2 18114744962647070514
4214541 1 18410291428418183268
474229 33 18410575093691071351
5104073 3 18339357595567218346
542803 24 17203611488777817656
559249 180 18261385599539596162
59755656 215 18409448046606097799
6138700 20 18337391531164103990
7226269 152 17917714586776714632
9709674 26 18343305877409036822
9996256 80 18343018908662739111

> <PUBCHEM_SHAPE_MULTIPOLES>
422.27
13.09
2.39
0.76
9.1
1.16
-0.22
-1.56
-1.21
-0.45
0.18
-0.73
-0.08
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
910.081

> <PUBCHEM_SHAPE_VOLUME>
234.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$