80283
  -OEChem-06042102363D

 16 15  0     1  0  0  0  0  0999 V2000
   -1.5537    1.4033    0.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460   -0.7180   -0.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782   -1.6138    0.2060 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533   -0.1824    0.4063 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2504    0.6374   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975    0.3515   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797    0.1221    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3652    0.0371    1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112    0.4462   -1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551    1.7068   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8636    0.5243    1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681    1.0138   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9821   -0.6790   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478   -1.8548   -0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090   -2.1511    0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901    1.5641    0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
80283

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.65
14 0.36
15 0.36
16 0.5
2 -0.57
3 -0.99
4 0.33
7 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 6 hydrophobe
3 1 2 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001399B00000002

> <PUBCHEM_MMFF94_ENERGY>
2.3644

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18343861108773386024
16714656 1 18340770462986117543
20096714 4 18337397028157604048
21040471 1 18408890637476609258
23552423 10 18335987463136310846
23552449 1 17835242620621768490
24536 1 18263349313978796931
29004967 10 15195295260671856150
5460574 1 9367358028378207316

> <PUBCHEM_SHAPE_MULTIPOLES>
127.34
2.97
1.27
0.66
1.14
0.2
0.01
-0.5
0.24
-0.27
-0.08
0.01
-0.01
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
231.778

> <PUBCHEM_SHAPE_VOLUME>
81.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
