70
  -OEChem-05082405343D

 19 18  0     0  0  0  0  0  0999 V2000
   -0.6278   -1.5199   -0.5329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8398   -0.5176    0.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750    1.5548    0.3508 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -0.1827   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568    0.5557   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -0.6850    1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605    0.7400   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704   -0.3163   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    0.3709    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614   -1.0510   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718    0.9245   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5692    1.4237    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8426    0.1409    2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241   -1.1776    1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778   -1.4143    1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1192    1.6209    0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1009    0.2155   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1856    1.0858   -1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6822   -0.1081    0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.57
19 0.5
2 -0.65
3 -0.57
5 0.06
8 0.51
9 0.72

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 9 anion
3 4 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000004600000001

> <PUBCHEM_MMFF94_ENERGY>
10.8853

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.441

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18130503119555411499
11062470 55 14201395010293482743
12932741 1 16271920562637528150
12932764 1 16773791485215093262
14325111 11 18341618087677434596
14390081 3 18272931639519710472
15310529 11 17530956986402049844
20645464 45 17274805979014632834
20871998 184 17915467296641805783
21040471 1 18201717310570109222
23235685 24 18131635581808376444
23552423 10 18264773164251753422
29004967 10 15863791681834751028
369184 2 17458338628638731413
5084963 1 17704078382140297165

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
4.29
1.22
0.88
0.51
0.02
0.16
0.61
0.34
-0.19
0.05
0.3
-0.15
-0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
316.387

> <PUBCHEM_SHAPE_VOLUME>
103.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$