256080
  -OEChem-12292206243D

 21 22  0     0  0  0  0  0  0999 V2000
   -1.4229   -2.3801    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794    1.6691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581   -0.3699   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2299    1.0367   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2507   -0.2697    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0769   -1.0228   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9564    1.7764    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912    1.1246    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4231   -1.1557   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7015   -0.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6355    0.9418    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5752   -0.9565   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1309   -2.1083   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285    2.8632   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1026    1.7172   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5368    2.6784   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6396   -0.9336    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5292    1.5544    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8931   -1.1586   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3400   -0.3434    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5277   -1.9044    0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
256080

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 -0.14
11 -0.05
12 0.14
13 0.15
14 0.15
15 0.15
16 0.4
17 0.15
18 0.15
2 -0.6
3 0.09
4 0.1
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_CONFORMER_ID>
0003E85000000001

> <PUBCHEM_MMFF94_ENERGY>
36.4769

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.396

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410856606968897318
12032990 46 18410863126761070062
13380535 76 18341328890413095647
14325111 11 18410573980893764384
14911166 2 18337950095412305149
16945 1 18410575076094327780
17844478 74 17968106343133834185
193761 8 18194401319012392292
19973954 147 18337954626608070308
20201158 50 18342457006517619342
20588541 1 18269559347141727470
20871998 184 18201441423488613511
21040471 1 18410575058930425761
21501502 16 18339644558800099428
2334 1 18122625217157404966
23402539 116 18199453403222413853
23402655 69 18051112724107403277
23463225 33 18336264531629400618
23552423 10 18116996787154483660
23559900 14 18270119008041899542
25 1 17901371308929850925
2748010 2 18266739279925429660
5084963 1 18201998811353488513
528886 8 18266734693027120529
7364860 26 18270400632704376320
8809292 202 18334299794191723346

> <PUBCHEM_SHAPE_MULTIPOLES>
236.1
4.45
2.01
0.6
1.45
0.16
0
0.67
0
-0.39
0
0.02
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
513.377

> <PUBCHEM_SHAPE_VOLUME>
128.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$