7280818
  -OEChem-04192416493D

 22 23  0     1  0  0  0  0  0999 V2000
    0.4216   -1.0960    1.4890 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890   -0.3167   -2.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4194    2.1458    1.2461 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2746    2.3961   -0.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3096   -1.7782   -1.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655    0.4015   -0.0849 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174   -0.3563    1.1426 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7547   -1.0713    0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0500    0.4702   -0.3511 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2708   -0.2863   -0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5550   -0.5857    0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6378    1.7998    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998   -1.0761    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728   -0.6467   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497    0.2811    1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490   -2.1547    0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7663   -0.8139    0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2403    0.1966   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -1.8468    1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5624    0.1052   -1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7254   -0.2435    0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6817   -2.4201   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5 14  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
7280818

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.33
10 0.58
11 -0.06
12 0.91
13 -0.29
14 0.42
19 0.15
2 -0.57
22 0.4
3 -0.9
4 -0.9
5 -0.68
6 -0.59
7 0.48
8 0.05
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
006F18B200000001

> <PUBCHEM_MMFF94_ENERGY>
31.8277

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.652

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18188788209347661411
11206711 2 18261119538688820972
12138202 97 18052822442342657524
12202030 40 17417255325243584982
12423570 1 16899641887163290338
12725867 57 18192973032170542705
13571099 52 13046220632131275958
13898156 1 17896600574799084016
14120999 15 17968672617086201949
14617773 55 18188498973275376144
14761567 1 17822586021815109290
14817 1 14760461398340575920
16945 1 18113624511956564730
17775402 16 17750528440524790276
20361792 2 18341613771588957415
20645477 70 17838606014329272471
20653085 51 15140686898776069102
20711985 344 18268444463646553473
20820808 20 16805318950433957759
21930827 45 17770794419978841568
228727 97 18114762485100787860
23402539 116 18410006650553560870
23419403 2 16167134857941860752
23557571 272 18202281386116133552
23559900 14 17910097020761063090
2748010 2 17612050560518463192
305870 269 10810159214932520487
353137 74 17677063415921708372
4369600 1 18261958564760717706
5084963 1 17676488294242018690
549884 4 18042680792265418047
7364860 26 17555450991997346203
81228 2 18339368469891888769

> <PUBCHEM_SHAPE_MULTIPOLES>
253.79
4.03
1.99
1.39
0.74
1.27
0.25
-2.26
1.58
1.31
-0.1
-0.54
-0.11
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
538.025

> <PUBCHEM_SHAPE_VOLUME>
141.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$