70548121
  -OEChem-05092401063D

 34 35  0     1  0  0  0  0  0999 V2000
    0.3211   -2.0041   -0.1890 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531    2.3941    0.4040 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374   -1.5803   -0.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4837    0.7009    0.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924    1.9071   -1.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195    0.5405   -0.4721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881    0.1818    0.3368 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7627   -0.5072   -1.1302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4114   -1.3496    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186    0.2630   -0.7065 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0428    1.3373   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571   -0.3047    0.3326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9860    0.5483    1.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2167   -1.6581   -1.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358   -2.1189    1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117    1.0331   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1524    0.6169    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5779   -0.5532   -2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707    0.6200   -1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4546   -0.4471    1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1045    0.0534    2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8532    0.2825    2.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460    1.6284    1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2753   -1.4053   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8498   -1.1065   -2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -2.7266   -1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -2.0691    2.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0305   -1.7289    1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1600   -3.1814    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7235    0.7427   -0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    0.1850    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8407    1.6059    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6772   -2.1848   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2296    1.2450    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 33  1  0  0  0  0
  4 16  1  0  0  0  0
  4 34  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70548121

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
6
2
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.45
10 0.05
11 0.58
12 0.28
16 0.66
2 -0.57
3 -0.68
33 0.4
34 0.5
4 -0.65
5 -0.57
6 -0.59
7 0.36
8 0.44
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 16 anion
3 9 14 15 hydrophobe
4 6 8 10 11 rings
7 1 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
04347A9900000001

> <PUBCHEM_MMFF94_ENERGY>
56.7761

> <PUBCHEM_FEATURE_SELFOVERLAP>
49.379

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18201992227290111874
11132069 177 18341604898355029962
12251169 10 18411423946378947224
12382932 28 18410854352628090282
12423570 1 13442486336552955359
12491281 212 15984829181478880424
12592029 89 18116716214390086907
13024252 1 15647051581838488335
13140716 1 18339086002746220513
13172582 1 18340780255580117652
13214271 11 18340475755990588884
13380535 76 18409449155066336519
13464514 151 17324631194436198253
13581323 91 18259989275132109165
14713566 1 18059570252755978931
15422964 175 17539140849174870875
15775835 57 18409454691057316580
16945 1 18041854921335223727
200 152 17702938261596874319
21501502 16 18267585886757295157
21524375 3 18336264518950233765
22344851 262 18333450928344080367
22802520 49 18263923418146843859
2334 1 18123475135440606813
23402539 116 18334284380097033845
23419403 2 15048883291680060103
23559900 14 18340204082414233902
2748010 2 18270413710652842286
296302 2 18060418010517422576
69090 78 18411695465937879439

> <PUBCHEM_SHAPE_MULTIPOLES>
325.24
5.17
2.28
1.22
3.67
0.14
-0.24
0.01
-0.58
-0.72
0.03
-0.54
0.09
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
667.422

> <PUBCHEM_SHAPE_VOLUME>
192.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$