54706655
  -OEChem-04262410193D

 19 19  0     0  0  0  0  0  0999 V2000
   -2.9076   -0.4309   -0.3587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717    2.0454   -0.1250 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2802   -1.1664    0.0874 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2937    1.1031    0.2130 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172   -0.0635   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5547   -0.2781   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262    1.0853   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221   -1.3198   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597    0.9782   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638   -1.4271   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625    0.0466    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6445   -0.5727    0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979    2.0636    0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996   -2.2399   -0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2198   -2.4095   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7050   -0.6576    0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5103    0.2992    1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396   -1.4814    1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541   -1.0812    0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
54706655

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 -0.15
11 0.63
12 0.28
13 0.15
14 0.15
15 0.15
19 0.5
2 -0.83
3 -0.65
4 -0.57
5 0.09
6 0.08
7 -0.15
8 -0.15
9 -0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 11 anion
6 5 6 7 8 9 10 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>
1

> <PUBCHEM_CONFORMER_ID>
0342C1DF00000001

> <PUBCHEM_MMFF94_ENERGY>
51.2576

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411984688930239811
10857977 72 18335697265059604819
11132069 177 18272363200291960963
12032990 46 18409173203069428271
12932764 1 17703779332463366420
13380535 21 18052269396684079733
13380535 76 18050559652029570893
14325111 11 18410853231335709700
16945 1 18411974793061715926
17844478 74 18334862718506780753
193761 8 17834957469021320151
23402539 116 18341880909584870206
23402655 69 18196351660464188045
23463225 33 18336826399119168574
23552423 10 18261955142020072246
25610 137 18334299798486424061
2748010 2 18267864969378875006
369184 2 18343577447652696054
5084963 1 18273211976234908386

> <PUBCHEM_SHAPE_MULTIPOLES>
223.48
5.17
1.62
0.68
0.36
0.34
0.04
-0.5
1.01
-0.08
-0.08
-0.26
-0.05
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
471.622

> <PUBCHEM_SHAPE_VOLUME>
126.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$