111
  -OEChem-06042102273D

 17 16  0     0  0  0  0  0  0999 V2000
   -2.5846   -0.3400   -1.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2445   -0.8352    0.8795 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124    0.8664   -0.7147 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -0.1528    0.6959 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443   -1.3476   -0.1538 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182    0.9862    0.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003    1.0741   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0178   -0.1292   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0044   -0.1219   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930    0.8897    1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245    1.8977    0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6611    1.1574   -1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7116    1.9640    0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6205   -1.0298    1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923   -2.1520    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4887   -1.4788   -0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1836   -1.1169   -1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
111

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
14 0.37
15 0.37
16 0.37
17 0.5
2 -0.57
3 -0.57
4 -0.73
5 -0.8
6 0.3
7 0.06
8 0.66
9 0.69

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
3 1 2 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000006F00000002

> <PUBCHEM_MMFF94_ENERGY>
5.7789

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.554

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15123503713871820805
12897270 3 17822009808886405772
12932764 1 17846784009273568976
14390081 3 15140954063100928709
15310529 11 18410580590858761676
20651381 17 12396572004958372193
20653085 51 15864357908616078229
21040471 1 13479136787132995992
23552423 10 18335986350555015506
29004967 10 18202283627804277584
3248919 1 18334009493035814968

> <PUBCHEM_SHAPE_MULTIPOLES>
157.65
4.18
1.17
1
0.61
0.05
-0.05
-1.4
-0.82
0.23
0.05
-0.37
-0.02
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
296.379

> <PUBCHEM_SHAPE_VOLUME>
97.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
