4498
  -OEChem-04262413033D

 20 20  0     1  0  0  0  0  0999 V2000
   -2.5768   -0.7058   -0.7206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1543    0.8011    0.9368 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8299    1.1221   -0.4857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377   -0.0806   -0.3900 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3142   -1.2290    0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109   -1.2891    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077    1.2355   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715    0.0710    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655    0.0749    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3137   -0.2954   -1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1559   -2.1831    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1581   -1.0968    1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2838   -2.0399    0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9673   -1.6111   -0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350    2.0238   -0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3048    1.5682    0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4478    0.3363    1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5262    0.0064    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2911    2.0124   -0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5176   -0.6193   -0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4498

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
6
4
7
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
19 0.36
2 -0.57
20 0.5
3 -0.9
4 0.06
7 0.27
8 0.27
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 9 anion
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000119200000001

> <PUBCHEM_MMFF94_ENERGY>
3.0016

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.502

> <PUBCHEM_SHAPE_FINGERPRINT>
16945 1 18259706692143519878
18185500 45 18412823560203758075
21040471 1 18264211485871999484
23235685 24 18335137630995126068
23552423 10 18336267851259357878
29004967 10 17894636915703899392
5084963 1 18410847780737199040

> <PUBCHEM_SHAPE_MULTIPOLES>
168.5
3.44
1.38
0.78
0.72
0.03
0.05
0.12
0.08
-0.46
-0.01
0.23
-0.03
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
331.145

> <PUBCHEM_SHAPE_VOLUME>
100

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$