6950476
  -OEChem-06042102463D

 17 16  0     1  0  0  0  0  0999 V2000
   -2.8127   -0.6290    0.6456 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558    0.9772   -0.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541    1.3507   -0.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109   -1.0409    0.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5074   -0.4231    0.0436 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5854    0.6438    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752   -1.1615   -1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8847    0.2154    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819    0.0674    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4205   -1.1431    0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4515    1.1824    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    1.3788   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949   -1.8772   -1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5629   -1.7205   -1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170   -0.4649   -2.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7010   -0.2149    0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7746    0.6338   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  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  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6950476

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.65
16 0.5
17 0.5
2 -0.65
3 -0.57
4 -0.57
5 0.06
6 0.06
8 0.66
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 7 hydrophobe
3 1 3 8 anion
3 2 4 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
006A0E4C00000001

> <PUBCHEM_MMFF94_ENERGY>
9.2424

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.638

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18130782395297915472
14325111 11 18409167696984418033
14390081 3 18410571816414896096
15310529 11 18334856138495596480
16714656 1 18130508616781299381
20645464 45 16773783840484659666
21040471 1 17846775200321947094
23235685 24 17131561608094659512
23552423 10 18114180787583659514
29004967 10 17603302665619341728
3248919 1 17895183415890327008
369184 2 18186517700587830537
5084963 1 18412825785144497689
5460574 1 10159704589938772808

> <PUBCHEM_SHAPE_MULTIPOLES>
161.74
3.99
1.22
0.87
0.55
0.08
0.1
-0.63
-0.55
-0.09
0.26
-0.06
0.23
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
307.286

> <PUBCHEM_SHAPE_VOLUME>
99.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
