64956
  -OEChem-06042102353D

 16 15  0     1  0  0  0  0  0999 V2000
   -2.0865   -0.4572    0.7731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306    1.1110   -0.7292 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    0.2661    0.2866 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2464   -0.3616    0.2537 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2877    0.7598    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864   -1.5119   -0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520    0.1938    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949   -0.7434    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875    1.5504    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    1.2204   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108   -2.2596   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4350   -2.0196   -0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -1.1551   -1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449   -0.1385    1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3003    1.0484    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9872   -0.0995    0.6214 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  5  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  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  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>
64956

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
14 0.36
15 0.36
16 0.5
2 -0.57
3 -0.99
4 0.06
5 0.27
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>
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>
0000FDBC00000001

> <PUBCHEM_MMFF94_ENERGY>
3.3972

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18338519767137204964
20096714 4 18341044194374170344
21040471 1 18272368706761709734
24536 1 18127405653344486689
29004967 10 18271254836789264050
5084963 1 18336265729645597624
5460574 1 10735886070858041104
5943 1 7940094138913946527

> <PUBCHEM_SHAPE_MULTIPOLES>
127.34
2.7
1.24
0.81
0.69
0.42
0.03
-0.57
-0.44
0.12
0.3
-0.23
0.02
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
232.014

> <PUBCHEM_SHAPE_VOLUME>
81.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
