6
  -OEChem-04242408333D

 16 16  0     0  0  0  0  0  0999 V2000
   -2.7807   -1.8469   -0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312    2.3619    0.0010 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.2454    0.6829   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914   -0.4204    0.0004 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8887    1.6228   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0760    1.1330    0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7240    0.3788    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9871    0.2159   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4025   -0.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3106    0.7276   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1928   -1.1636   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968   -1.5199    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1009   -2.0315    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779    1.8021   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232   -2.2262    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440   -3.1093    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  CHG  4   2  -1   4  -1   6   1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
6

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 -0.15
11 0.18
12 -0.15
13 -0.15
14 0.15
15 0.15
16 0.15
2 -0.52
3 -0.52
4 -0.52
5 -0.52
6 0.91
7 0.91
8 0.13
9 0.13

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000000600000001

> <PUBCHEM_MMFF94_ENERGY>
47.5806

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.686

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412824698597139736
10967382 1 18338797784522778503
11132069 177 18412821412762321297
11206711 2 18339078293279696943
12032990 46 18193280916843647307
12932764 1 17458052751584234500
13380535 21 18340781337943758615
13380535 76 18339077094931320311
14325111 11 18410574015501091296
15775835 57 18410016507018084984
16945 1 18266459806525031975
193761 8 18266740182027336935
19973954 147 18410576227509631476
20510252 161 18270683185353440072
20871998 184 18200036264845010759
21040471 1 18338798892592828771
21501502 16 18410288073563668795
23402539 116 18198612418524630471
23402655 69 18269540673336035949
23463225 33 18334572417546596994
23552423 10 18334295357564359342
23559900 14 18272937099388157150
2748010 2 18339360871878288615
5084963 1 18130229358139712306
528886 8 18410849936826696986
53812653 166 18343579637964685042
6333449 129 18412261752917456799
7364860 26 18125159333878020174

> <PUBCHEM_SHAPE_MULTIPOLES>
235.96
4.84
2.25
0.58
1.96
0.25
0
0.63
0
-1.13
0
-0.03
-0.05
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
492.019

> <PUBCHEM_SHAPE_VOLUME>
135.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$