70324488
  -OEChem-04262410033D

 21 21  0     0  0  0  0  0  0999 V2000
   -0.3382   -3.0102    0.6247 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498    0.4244   -1.1792 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5789    0.0486    0.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0814   -1.7617   -0.4119 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9697    0.3426   -0.0716 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.4368   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232   -0.1624   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5698    0.5922   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1623    1.1410    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306    1.8956    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7403   -1.2432   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    2.1699    0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228    1.3721    0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407    2.7085    0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606   -1.8962    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5333   -1.8389   -1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7475   -0.8304   -0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5774    3.1847    0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189   -1.9852   -1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4052   -3.6292   -0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729   -2.3396    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
70324488

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.07
10 -0.15
11 0.14
12 -0.15
13 0.15
14 0.15
18 0.15
19 0.4
2 -0.52
20 0.1
21 0.1
3 -0.52
4 -0.62
5 0.91
6 0.1
7 -0.14
8 0.13
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 2 anion
1 3 acceptor
6 6 7 8 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0431110800000001

> <PUBCHEM_MMFF94_ENERGY>
52.0115

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.379

> <PUBCHEM_SHAPE_FINGERPRINT>
11680611 10 17682656760568845768
12138202 97 17971177355960584110
12423570 1 17031090194507607356
13380535 21 18121798367592209412
13380535 76 18196638812669796740
16945 1 18339643450994299856
193761 8 18051132789608423406
21040471 1 18267864067626003868
21501502 16 18122347053827391362
23388829 49 17760906477629966058
23552423 10 17543644036674966358
23559900 14 18127146371593540388
241688 4 18054511301093698704
2748010 2 17837488922983245212
5084963 1 17988352681180006520
5255222 1 18121504810482338788
63268167 104 18272363191770786437

> <PUBCHEM_SHAPE_MULTIPOLES>
229.1
3.24
2.83
0.82
0.35
1.74
-0.02
-0.34
-0.13
0
0.46
0.35
0.01
0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
466.223

> <PUBCHEM_SHAPE_VOLUME>
135.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$