60072555
  -OEChem-05102400593D

 14 13  0     0  0  0  0  0  0999 V2000
    2.0106   -0.3309   -0.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353    0.3426    0.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9291    0.4899    1.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575    1.2569   -0.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9729    0.7302   -0.3422 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820   -1.3870    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992   -1.0941   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319   -0.2903    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345    0.2826   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577   -2.4021    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043   -1.8946   -0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8374    0.1924   -0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9673    1.2055   -1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3761    1.2625    0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60072555

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
18
24
6
9
22
5
20
21
16
7
10
1
23
11
17
15
3
4
8
12
19
13
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.05
10 0.15
11 0.15
12 0.36
13 0.36
14 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.82
6 -0.14
7 -0.14
8 0.71
9 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 4 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0394A26B00000002

> <PUBCHEM_MMFF94_ENERGY>
20.9018

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.359

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18187085087585386131
14390081 3 18409728465036417724
16714656 1 18409168830876805271
20653085 51 18115327664506330308
21040471 1 18339348691520011051
23235685 24 18408600357700975341
24536 1 17751903740840496655
29004967 10 12829208849667945655
5084963 1 18264762164908852787

> <PUBCHEM_SHAPE_MULTIPOLES>
156.76
3.59
1.23
0.81
0.37
0.2
-0.16
-1.08
0.39
-0.17
0.09
0.22
-0.08
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
304.38

> <PUBCHEM_SHAPE_VOLUME>
94

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$