14044
  -OEChem-05092410213D

 17 16  0     1  0  0  0  0  0999 V2000
   -0.4861    1.6497    0.8698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566    0.9544   -1.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660   -1.6073   -0.0022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5940   -0.7199    0.4489 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7520   -1.1639   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9467    0.6930    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8828   -0.2811    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146    0.4753   -0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665   -0.7545    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751   -2.1914    0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -1.1748   -1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148   -0.2700    1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5358   -1.3601    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4558   -2.5654    0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4203    1.0893   -0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.4979   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105    2.5522    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14044

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.65
12 0.15
13 0.36
14 0.36
15 0.15
16 0.15
17 0.5
2 -0.57
3 -0.99
4 0.33
5 0.14
6 0.66
7 -0.29
8 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 8 hydrophobe
3 1 2 6 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000036DC00000002

> <PUBCHEM_MMFF94_ENERGY>
4.9619

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 17186939701076190987
16714656 1 18269564999260855030
20096714 4 18120660119453917730
21040471 1 18195244416987469032
21922407 69 15432044281918343266
23552423 10 18260269620791384066
23552449 1 18412542149830904954
24536 1 18270680840417405530
29004967 10 15985115127891300186
5084963 1 18187651310214248418

> <PUBCHEM_SHAPE_MULTIPOLES>
147.92
2.82
1.58
0.84
1.71
0.01
0.03
-0.16
0.49
-0.68
-0.11
-0.09
-0.21
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
274.924

> <PUBCHEM_SHAPE_VOLUME>
92.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$