729
  -OEChem-05082407183D

 17 16  0     1  0  0  0  0  0999 V2000
   -1.9459   -0.2069    0.1350 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365   -0.0872    0.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663    1.1687    0.9350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2005   -0.5812   -1.4175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4270    1.3341    0.2297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822   -1.1319    1.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872   -1.3227    0.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    0.7697   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346    0.7337   -0.3917 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3647   -0.6762   -0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333    0.4469   -1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0335    1.7897   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701    1.3921   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2668   -1.1054   -1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289    1.2280    1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1153   -0.7717   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3869    1.5294    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
729

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
11
4
16
7
15
3
8
5
10
12
9
14
6
13
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 1.51
10 0.45
14 0.06
15 0.4
16 0.5
17 0.5
2 -0.55
3 -0.68
4 -0.77
5 -0.77
6 -0.7
7 -0.57
8 0.28
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
4 1 4 5 6 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
4

> <PUBCHEM_CONFORMER_ID>
000002D900000001

> <PUBCHEM_MMFF94_ENERGY>
-24.8591

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.566

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 12107796223847325806
12932741 1 17894905265186655021
12932764 1 17988650730314316604
15310529 11 18339935907991097573
23235687 12 17131840892701424277
23552423 10 17894640265699190918
29004967 10 18334295413446140676
3248919 1 18114457950276061348
369184 2 17989207070645229261
5084963 1 17385730230846589239
8030462 33 18411421742992217781

> <PUBCHEM_SHAPE_MULTIPOLES>
174.43
4.71
1.31
1.04
0.1
0.01
0.13
-1.07
-0.45
-0.18
-0.21
0.33
-0.08
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
315.118

> <PUBCHEM_SHAPE_VOLUME>
111.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$