54693422
  -OEChem-04232409203D

 31 32  0     0  0  0  0  0  0999 V2000
    5.4996   -0.8403   -0.0106 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9595    1.4878   -0.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5068   -1.8048   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868   -2.1474   -1.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0838    0.4637    0.0358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740    1.7908    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854    0.1259    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8298   -0.6177   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2987   -0.2829   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904    2.0536    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708    1.0076   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5851    2.9313    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086    0.6017   -0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183   -0.6765    1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2962   -1.3642   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6645    0.2750   -1.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -1.0032    1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974   -0.5275    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3041   -1.4729    0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0553    3.0738    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770    2.7078    1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655    3.8568    0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590    3.1440   -0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9074    1.2113   -1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3926   -1.0470    1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3050    0.6417   -1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7900   -1.6260    1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3012   -1.2481    0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0738   -0.7885    1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2829   -2.4916    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5681    0.7537   -0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 31  1  0  0  0  0
  3  8  2  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  2  0  0  0  0
 14 25  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54693422

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.19
10 -0.15
11 0.08
12 0.14
13 -0.15
14 -0.15
15 0.49
16 -0.15
17 -0.15
18 0.19
19 0.06
2 -0.53
20 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
31 0.45
4 -0.57
5 -0.29
6 -0.03
7 0.12
8 0.62
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 donor
1 3 acceptor
1 4 acceptor
6 5 6 8 9 10 11 rings
6 7 13 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
19

> <PUBCHEM_CONFORMER_ID>
03428E2E00000003

> <PUBCHEM_MMFF94_ENERGY>
70.5367

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18335136484096498211
10616163 171 18410012100376838706
11046707 91 18411699885063575015
11132069 177 18341331102268284569
11543360 7 15936690470850436071
11578080 2 17751890667134894668
12236239 1 18040438755033429956
12553582 1 18338793519852868923
13103583 49 17974605595505959411
13140716 1 18412830209436125105
13288520 33 18410577275228509094
13296908 3 18343294898786669752
13538477 17 18262233318308905720
13760787 19 17968096382740586963
15196674 1 18409731780909666076
15375462 189 18261116278719076577
15536298 74 18270961374553990736
16752209 62 18337657677212663599
16945 1 18342738464731380457
17804303 29 18342458153585104241
18186145 218 15068625997819070956
18222031 100 18129375063770645879
19141452 34 17775007925121002271
19422 9 18113902654075635282
200 152 18113056038996967050
20028762 73 17915182536611946839
20510252 161 18271808990902974856
20600515 1 18129391418774468044
21029758 27 18334299807318860853
21267235 1 18335712649427120426
22182313 1 18191565649103711053
22646028 28 18334011696522959722
2297311 6 18271257045061785334
2334 1 18267581506449978153
23366157 5 18044653337353084428
23402539 116 18412821374534942094
23557571 272 18201442458686163466
23559900 14 18200593584676165838
2748010 2 18267290105819716221
335352 9 18411699881655045813
34934 24 18264765472291958185
465052 167 18194133021676542435
474 4 17314240045624289524
5104073 3 18410009936177253736
57096353 35 18113908190636548926
5902787 121 18413103978708587520
7364860 26 18055352702135076840
77492 1 17968098577811837864
7970288 3 18339359793995673375
8863177 126 17681846429665058147
9709674 26 18410019814713193254

> <PUBCHEM_SHAPE_MULTIPOLES>
361.15
8.49
2.39
0.93
3.62
1.19
0
-4.02
-0.03
-1.68
0.14
0.25
-0.22
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
778.724

> <PUBCHEM_SHAPE_VOLUME>
199.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$