676489
  -OEChem-05042406493D

 24 24  0     1  0  0  0  0  0999 V2000
   -1.1147   -1.4159   -0.8316 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280   -0.7508    0.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6730    1.3613   -0.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607    0.8554   -0.0382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2956    0.3013   -0.2228 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9442   -0.2671    0.3115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0491    0.2943    1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837   -1.4014   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613    1.1279   -1.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4190   -0.3345    0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3501    0.2296    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659   -0.5754    1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699    1.5621    0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687    1.3198    1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4950   -0.2503    1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.2229   -1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410   -2.3627   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712    1.2535   -2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107    0.6731   -1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760    2.1343   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0628    0.2059    0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3940   -1.3897    0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285   -0.2962    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1580   -0.4448    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
676489

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.46
11 0.66
13 0.36
2 -0.65
24 0.5
3 -0.57
4 -0.9
5 0.5
6 0.33
8 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 11 anion
5 1 4 5 6 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
000A528900000001

> <PUBCHEM_MMFF94_ENERGY>
15.2575

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.576

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410301323769437369
10857977 72 17822017527227551273
12138202 97 17532356592212062863
12716758 59 13326856612824133277
12932764 1 18335978744457909140
13024252 1 16515675646222165903
14325111 11 18272373087306572424
15310529 11 17967531285335250432
15775835 57 18340491178685496296
16945 1 18201436947995138038
17844478 74 18114187436203537569
18175812 5 18114184120588921045
19837323 101 16200433580653514287
21028194 46 18273493468259593386
21040471 1 17917712392032302694
23235685 24 17989208144218248331
23552423 10 18337661001643944934
2748010 2 17695063297621143086
276578 36 17202785721064215867
3248919 1 17417805162751255732
369184 2 17967245403679779225
5084963 1 18341879827358586806
528862 383 18058174929524583207

> <PUBCHEM_SHAPE_MULTIPOLES>
213.5
4.69
1.4
1.12
1.13
0.34
0.08
-0.62
-1.34
0.16
0.38
-0.81
-0.09
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
409.825

> <PUBCHEM_SHAPE_VOLUME>
132.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$