128
  -OEChem-04242422133D

 19 19  0     1  0  0  0  0  0999 V2000
   -2.2453    1.9191    0.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9533   -0.6741    0.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610    1.0921   -0.7941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2202   -1.4753    0.1001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279   -0.1456   -0.5060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228   -0.1100    0.6058 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3903    0.3838    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904   -0.4308    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984    0.7207    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612   -1.3634   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810    0.0835   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9033   -0.1198    1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395    0.3646   -1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351    1.4371    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6723   -0.3842    1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4792   -1.4771    0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8125    0.0955   -0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055   -2.1779   -0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7859   -0.3202   -0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  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
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
128

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
18
2
13
16
19
12
7
11
14
9
10
5
15
8
6
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.45
11 0.66
17 0.37
18 0.06
19 0.5
2 -0.65
3 -0.57
4 -0.7
5 -0.49
6 0.31
8 0.06
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0000008000000001

> <PUBCHEM_MMFF94_ENERGY>
13.5388

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 18407761447656557468
12716758 59 18271800216068433355
12897270 3 18340767147313517522
12932764 1 18130793394819878450
13024252 1 11602818008600950139
14144814 61 18334012774670254610
14325111 11 18410856564340919304
20201158 50 17775286058058982606
20279233 1 16558750105130296550
20645477 56 18272090452689120761
20653085 51 18336558100906891481
20871998 184 18130511937134196655
23402539 116 18272640234858024325
23552423 10 18261950859536634627
3248919 1 17967813881588445986
93112 12 18410294718209956430
9939556 21 18408044000733265396

> <PUBCHEM_SHAPE_MULTIPOLES>
198.8
5.8
1.42
0.74
4.53
0.2
-0.01
-0.09
-0.71
-0.96
-0.03
0.05
0.01
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
404.309

> <PUBCHEM_SHAPE_VOLUME>
116.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$