5280498
  -OEChem-05042411243D

 15 14  0     0  0  0  0  0  0999 V2000
   -3.5700    0.4659   -0.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587   -1.2599   -0.5545 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3034    0.6308   -0.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6065   -1.1324    0.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259    0.7725    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0207    0.1155    0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936    0.6298   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3548   -0.1422   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3851   -0.0799   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6245    0.9834    1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078    1.7101   -0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1032   -0.8144    1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0371    1.5609   -0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2619   -0.1011   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848    0.2000   -0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280498

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
2
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
12 0.15
13 0.15
14 0.5
15 0.5
2 -0.57
3 -0.65
4 -0.57
5 0.2
6 -0.29
7 -0.14
8 0.66
9 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 1 2 8 anion
3 3 4 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
005092F200000001

> <PUBCHEM_MMFF94_ENERGY>
8.2461

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.561

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16486967405883743714
11062470 55 18411419513920021584
12897270 3 18341896315727473616
12932764 1 18412825797855547072
14325111 11 18259705601068807033
14390081 3 13262392271746647295
15310529 11 18113053822588029453
20201158 50 17346601863246281991
21028194 46 12179839502674931520
23552423 10 18267298927291794753
29004967 10 15626225723253602106
3248919 1 17060624399230970945

> <PUBCHEM_SHAPE_MULTIPOLES>
161.74
5.57
1.02
0.75
0.12
0.21
0.02
0.22
-0.85
0.06
0
-0.16
0
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
310.121

> <PUBCHEM_SHAPE_VOLUME>
98.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$