55267502
  -OEChem-05072400483D

 21 21  0     0  0  0  0  0  0999 V2000
    2.6531   -2.1992    0.0225 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1485   -0.2246   -0.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4753   -0.1969    1.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918    0.1938   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286    0.0389   -0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1960    0.4846    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263   -0.9309   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340    1.4639   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701   -0.7855   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779    1.6093    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    0.6834    0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433   -0.1369    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545   -0.8305   -1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2645    0.9197   -1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0874   -1.9201   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5932    2.3480   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699    2.6067    0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8617    0.1645    1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2872    0.3142   -0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700    1.7418    0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7401   -0.3391    0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55267502

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
4
5
7
3
6
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 -0.15
11 0.14
12 0.66
15 0.15
16 0.15
17 0.15
2 -0.65
21 0.5
3 -0.57
4 -0.14
5 0.2
6 -0.14
7 -0.15
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
3 2 3 12 anion
6 4 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>
034B50AE00000002

> <PUBCHEM_MMFF94_ENERGY>
23.8214

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.356

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411136961048899012
10980938 120 18343022194259602694
11471102 22 18408610270274491513
12032990 46 18337390435899821438
12251169 10 18341332279363565295
12346645 6 18273495671757281494
12932764 1 17774711021993782804
14251717 144 18410569604522562967
14252887 29 18260834799447288195
15219456 202 18262228924377929701
15501101 241 18408041805656993212
15775835 57 17561085825696467689
161256 15 18340770330385353094
16945 1 18411130368495697852
17844478 74 18186518787098726468
20201158 50 18186238437466594915
20279233 1 17967250905722938891
20281407 28 17894919511719925635
20645477 70 18339630145164544407
20711985 344 17460871778769879845
20871998 22 18055919797048404662
23557571 272 16877936105938723852
2748010 2 18195231227491257788
29004967 10 18333450945423930396
568465 68 18263373644931638576
581208 293 18410008866382061174
63268167 104 18343858922428972609
77492 1 17560796645637975335

> <PUBCHEM_SHAPE_MULTIPOLES>
237.09
5.71
1.67
0.89
3.07
0.34
0.13
0.86
1.14
-1.65
-0.05
0.43
0.02
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
482.097

> <PUBCHEM_SHAPE_VOLUME>
138.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$