73537
  -OEChem-04232421503D

 23 23  0     1  0  0  0  0  0999 V2000
   -3.1286    0.1836    0.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313   -1.1724   -0.3543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0199   -1.7588    0.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248    1.0566    0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795    1.0543   -1.5631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0390    0.3664   -0.4532 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1943   -0.4273   -0.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985   -0.4885    0.3510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4927    1.3329    0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5019    0.4805    1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880   -0.5393    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969   -0.0879   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    0.0858   -1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386   -1.4331   -1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1179   -1.4953    0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520    1.7651    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0443    2.1637    0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    1.0981    1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384   -0.0915    2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995    0.3889   -2.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332    1.7256   -1.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8234   -0.3891    1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1514   -0.9302   -0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 22  1  0  0  0  0
  2 12  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  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
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73537

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
5
1
7
6
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
11 0.66
12 0.66
2 -0.65
20 0.36
21 0.36
22 0.5
23 0.5
3 -0.57
4 -0.57
5 -0.99
6 0.33
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 1 3 11 anion
3 2 4 12 anion
5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00011F4100000004

> <PUBCHEM_MMFF94_ENERGY>
19.7706

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.783

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18270109244409896594
11769659 78 18408600370675924722
12716758 59 18114453462040329808
12897270 3 17749384871228045110
12932764 1 17894909603325150514
13024252 1 15140973828508776137
14128692 85 18115314512841722679
14993402 34 15554448496312673761
15310529 11 18342737425238219716
16945 1 18335693901857566816
20653085 51 17531815640780607060
23552423 10 18409167697269378042
29004967 10 17989489649249219618
3248919 1 18272359863413465370
369184 2 18260546710289506600
5084963 1 18041005016243132252
528886 8 18060699506868593672

> <PUBCHEM_SHAPE_MULTIPOLES>
218.5
4.25
1.31
1.1
1.53
0.11
0.18
0.68
0.01
-0.07
-0.09
-0.37
-0.23
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
450.911

> <PUBCHEM_SHAPE_VOLUME>
126.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$