162265
  -OEChem-04262414453D

 24 24  0     1  0  0  0  0  0999 V2000
   -1.4630    1.6072    1.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0246   -1.7641   -0.3461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236    0.2177    0.8780 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2505   -0.3280   -0.1396 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2132    0.0953    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549    0.3652   -1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253   -1.0509    0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7827    1.1319   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2492   -1.1639    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    1.0187   -0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8397   -0.1292   -0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3405   -0.2869    1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2618   -0.1749    0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9647    0.0221   -2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2604    1.4506   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155    0.1560   -2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788   -1.8601    1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349    2.0329   -0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9663   -2.2389    0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380   -1.9252   -0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3802    1.6954    1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8206   -2.0570    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660    1.8231   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704   -0.2174   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 21  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
162265

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 -0.15
11 -0.15
17 0.15
18 0.15
19 0.36
2 -0.99
20 0.36
21 0.4
22 0.15
23 0.15
24 0.15
3 0.42
4 0.27
5 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
000279D900000005

> <PUBCHEM_MMFF94_ENERGY>
23.6903

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 14333400155805052222
12138202 97 16270797802120066561
12423570 1 13006534210866482610
12897270 3 17968369173388526639
12932764 1 17894634742519019282
13299463 15 18187079611111758471
14128692 85 18340484568588376998
15310529 11 17603862291273454579
15775835 57 18113623399507294230
16945 1 18342178856003649930
17844478 74 16950863439386094353
18185500 45 18410012104729399706
20361792 2 17273964908559311301
20653085 51 17603862256950685221
21930827 45 14707216469939786697
22802520 49 16516525473904638846
23552423 10 18335704982867961218
2748010 2 16748765810577765482
369184 2 13614522926573152839
5084963 1 18041565848540293212
63268167 104 18187646886239626048
8030462 33 18272931604985612928

> <PUBCHEM_SHAPE_MULTIPOLES>
215.52
3.93
1.5
1.12
0.46
0.16
0.01
0.33
1.01
0.03
-0.01
-0.62
-0.25
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
439.505

> <PUBCHEM_SHAPE_VOLUME>
125.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$