65249
  -OEChem-06042102363D

 19 18  0     1  0  0  0  0  0999 V2000
    1.0400   -2.0465   -0.7210 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    1.1581    0.9430 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8316    0.8820   -1.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776    0.0525    1.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7002    0.1675   -0.3601 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258   -0.0783    0.5074 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7611   -1.5603    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994    0.7038   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103    0.2116    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9852    0.5097   -1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1806    0.3056    1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0808   -2.1309    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6426   -1.7310    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5208    0.2964   -1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0076    0.3654   -0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617    1.5459   -1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8134   -0.1624   -1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2489   -2.9923   -0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870    1.6457    0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65249

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
4
15
5
17
11
16
10
14
6
3
8
13
12
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
10 0.06
14 0.37
18 0.4
19 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.73
6 0.36
7 0.28
8 0.66
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
3 2 3 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000FEE100000001

> <PUBCHEM_MMFF94_ENERGY>
13.1844

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.584

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17822861870722161563
12932764 1 17988647363624439449
14390081 3 18411130338441703433
20711985 344 16753815261583100114
21028194 46 18335982081273010360
21040471 1 18264210377696577642
23211744 41 17822295742160638561
23552449 11 18191853535959841627
3248919 1 18040434374114267885
5084963 1 18188213207547176570

> <PUBCHEM_SHAPE_MULTIPOLES>
177.34
3.82
1.47
1.13
2.36
0.73
0
-1.3
-0.09
-1.02
-0.25
0.07
-0.04
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
337.208

> <PUBCHEM_SHAPE_VOLUME>
108.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
