68400291
  -OEChem-05042407233D

 20 21  0     0  0  0  0  0  0999 V2000
    3.8711   -1.2141    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3648    0.9290    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1628    1.7846   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812   -2.9113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355   -0.1782    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165    1.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3890   -0.4930   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547    0.7985   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810   -0.9513    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237    1.8882   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150   -0.2923    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855    1.1137   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758   -1.6914   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3321    2.7835   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707   -2.0310    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764    2.9708   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4510    1.6147   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572   -1.7794   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9695   -3.7359   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3835   -3.0337    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68400291

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.15
11 0.18
12 -0.15
13 -0.05
14 0.37
15 0.15
16 0.15
17 0.15
18 0.15
19 0.4
2 -0.57
20 0.4
3 -0.55
4 -0.9
5 0.03
6 0.12
7 -0.01
8 0.62
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0413B4A300000001

> <PUBCHEM_MMFF94_ENERGY>
43.4981

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.535

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338516313983732774
13380535 21 18338810025211506452
13380535 76 18342455898447841959
14115302 16 18261684692139793940
14911166 2 18337950086806624229
14993402 34 18337388223522100645
16945 1 18410855430190225124
17990270 104 18265613358902446680
193761 8 18266740375194960964
19973954 147 18338236097384824172
20201158 50 18342739559678775374
20510252 161 18056756521023034296
20511035 2 18201431536405118300
20588541 1 18269839722596260854
20645476 183 17896060809010879718
20871998 184 18201159944127212791
21501502 16 18338518663204035364
2334 1 18266460004088031974
23402539 116 18199455580760452301
23463225 33 18336547114755023006
23552423 10 18189055463603369412
23559900 14 18341895152878104342
25 1 17829032226956522373
2748010 2 18339359798210317644
528886 8 18411413986323362128
54173680 148 18410294743568686739
69090 78 18411695474533082183
7364860 26 18342457097281949968
74978 22 18410292531834310252
8809292 202 18408889529322650258

> <PUBCHEM_SHAPE_MULTIPOLES>
253.57
4.84
2.39
0.6
1.9
0.87
0
0.89
0
-0.68
0
0.06
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
546.535

> <PUBCHEM_SHAPE_VOLUME>
141.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$