70637110
  -OEChem-05032419153D

 28 29  0     1  0  0  0  0  0999 V2000
   -2.0815   -1.0806    1.8907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8028    0.7966    1.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6211   -0.3283   -0.2948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4133   -0.3273   -1.1854 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1159   -1.6165   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8809    0.2193   -0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517   -0.0930   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484   -0.1298    1.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0140    1.7070   -0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743    1.2048   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070   -1.1712   -0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6524    1.4246    0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0850   -0.9517    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5077    0.3462    0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5567    0.0388   -2.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6777   -2.0848   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918   -2.3411   -0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9436   -0.0053   -1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420   -0.2788   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0783    1.9790    0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9219    2.0729   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593    2.2393   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176    2.0528   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158   -2.1908   -0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629   -0.9430    2.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9818    2.4352    0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7532   -1.7906    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5033    0.5172    0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 25  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70637110

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.65
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.1
16 0.1
17 0.1
2 -0.57
23 0.15
24 0.15
25 0.5
26 0.15
27 0.15
28 0.15
3 -0.09
4 -0.07
5 -0.2
6 0.09
7 -0.03
8 0.72

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 9 hydrophobe
3 1 2 8 anion
6 7 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0435D63600000001

> <PUBCHEM_MMFF94_ENERGY>
32.5936

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.426

> <PUBCHEM_SHAPE_FINGERPRINT>
12202030 40 17168147832209003682
12423570 1 8157389629921428789
124424 183 18188201014425121606
12491281 212 18337386041858296317
12932764 1 18340496672017025532
13024252 1 17530959220164923351
13571099 22 18130783417621444950
13581323 91 15430036547720983317
15775835 57 18201438129243214612
16945 1 17917159342152455158
18186145 218 18130505219715454149
19422 9 11963678763702148077
20524608 308 17530684312140571331
20653085 51 18410854318015196333
20715346 28 18335431170255480950
228727 97 16128369346770148607
23402539 116 18114173151843801535
23419403 2 15728387130022620927
276578 36 16154546450763573381
305870 269 17170381910987430461
3248919 1 17386000723723721750
369184 2 18412824719892524319
5084963 1 17274823485005945150
57426455 114 17458620099262472025
63268167 104 18272368689708460592
69090 78 18336253592437277991
74978 22 18272934938175666614
8030462 33 16415765223545046550

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
5.22
1.57
1.35
1.69
0.12
0.65
1.12
-0.08
-0.05
-0.19
-0.99
-0.12
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
584.544

> <PUBCHEM_SHAPE_VOLUME>
155.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$