499
  -OEChem-04262412093D

 16 16  0     1  0  0  0  0  0999 V2000
   -2.6942    0.7797    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708   -0.3940    0.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229    1.4789    0.5325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6089    0.5366   -0.8589 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5212   -0.3440   -0.7683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0326   -1.5725   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968   -1.0409    0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6378    0.1902    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5554    0.3659    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9066   -0.5426   -1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946   -2.1160    0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251   -2.2708   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676   -0.7425    1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0093   -1.7677    0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424    1.3527   -1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3625    0.0551    0.7016 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 16  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
499

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
15 0.37
16 0.5
2 -0.65
3 -0.57
4 -0.73
5 0.36
7 0.06
8 0.57
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_CONFORMER_ID>
000001F300000001

> <PUBCHEM_MMFF94_ENERGY>
15.0518

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.502

> <PUBCHEM_SHAPE_FINGERPRINT>
14128692 85 11675469338485328137
18185500 45 16968866047973147342
20645464 45 18270955851763592016
20653085 51 16845303755798117768
21040471 1 18261966192796734695
24536 1 17606391305366453238
29004967 10 18130514050152357590
369184 2 17988920132169522266
5084963 1 18113616802548238599

> <PUBCHEM_SHAPE_MULTIPOLES>
162.63
2.96
1.35
0.82
0.14
0.2
0.05
-0.67
-0.47
-0.03
-0.15
-0.03
0.01
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
332.294

> <PUBCHEM_SHAPE_VOLUME>
95.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$