54725578
  -OEChem-05012417163D

 31 34  0     0  0  0  0  0  0999 V2000
    1.6426    1.8500   -0.4206 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8188    1.2984    1.7117 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9847    0.2375   -0.2594 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5946    2.6413   -0.5250 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9305   -1.8433    0.3611 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732   -1.3859    0.2378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504    0.6999   -0.2377 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614   -0.6645    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6713   -0.4435    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0195    0.8685   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    0.5294   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4654   -1.8102    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4551   -0.4326   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3661    1.3110   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192   -1.6831    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8887   -0.2564   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0159   -1.0388    0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3352    0.4035   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5242    0.6146    0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6371   -0.9604   -1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9078    0.7814    0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0207   -0.7938   -1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6562    0.0772   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177   -2.7779    0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4001   -2.3468    0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5431   -2.5564    0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3848    0.6753   -0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615   -1.6397   -1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4026    1.4593    1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6037   -1.3407   -1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5570    2.7836   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  1  0  0  0  0
  4 31  1  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 27  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 28  1  0  0  0  0
 21 23  2  0  0  0  0
 21 29  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54725578

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
10 -0.01
11 0.3
12 -0.15
13 0.31
14 0.12
15 -0.15
17 0.62
18 -0.14
19 0.19
2 -0.19
20 -0.15
21 -0.15
22 -0.15
23 0.19
24 0.15
25 0.37
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.19
30 0.15
31 0.45
4 -0.53
5 -0.57
6 -0.49
7 -0.57
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 4 donor
1 5 acceptor
1 6 donor
1 7 acceptor
5 1 8 9 10 11 rings
6 16 19 20 21 22 23 rings
6 6 9 10 14 17 18 rings
6 7 8 11 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
9

> <PUBCHEM_CONFORMER_ID>
03430BCA00000001

> <PUBCHEM_MMFF94_ENERGY>
58.1411

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.743

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17903351512477020842
10595046 47 18272368706619369559
10763959 59 17748823007933284884
11045977 3 17676214592818523627
11578080 2 17344050034619251970
12107183 9 17552086095210617211
12166972 35 18410292527555706353
12236239 1 18343581854690029519
12403259 415 17749097885913659453
12788726 201 17917726685726117216
13167372 99 18340771446839966801
13533116 47 18342454833844351330
13760787 5 18335138700077901646
13862211 1 18335416825439505482
14251764 18 18413386536776322298
14528608 73 18343021137724158228
14739800 52 17703217551232317136
15183329 4 18272656744205777950
15196674 1 18336265742456880142
17349148 13 18343586247834989682
17834072 33 18272650164289538965
17844677 252 18260268516573300277
18335252 114 18336252488931753301
18681886 176 18130495418652961939
19489759 90 16774079557520195691
200 152 18272367590407809951
20028762 73 18271804588699341614
20511986 3 18272355473682627664
20612939 158 18334859428783514644
20645477 70 18335136475817981998
21033648 144 18262790899373736220
21033648 29 17313370249689129493
21033650 10 17273167676614192416
21267235 1 18335987472185194278
21641784 216 17604727564254774748
23402539 116 17989481931504147191
23536379 177 17988924457265016207
23557571 272 15626236705701541945
23559900 14 18058721532605382736
23569917 315 18341898484792713815
23569943 247 17981333287343763762
29717793 49 18131634478286572878
3004659 81 18341897385881075830
335352 9 18408325489138528574
345986 75 18191289499822618432
34797466 226 15913330238232681552
34934 24 18337387275030524004
350125 39 18336264548498442884
4073 2 17968381272448751154
4340502 62 16008742515890552690
474 4 18335987549045939897
5104073 3 18261672687954238778
542803 24 18273216404393591829
54446538 1 18413108333773562857
59755656 520 18113897174389007827
67856867 119 18130782429499853129
7495541 125 16773790432916548379
9971528 1 18260265274326594396
9981440 41 17404570572952953672

> <PUBCHEM_SHAPE_MULTIPOLES>
440.93
14.6
1.9
0.89
5.21
0.24
-0.08
0.54
0.69
-2.38
0
0.86
0.11
-1.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
992.281

> <PUBCHEM_SHAPE_VOLUME>
234.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$