249
  -OEChem-06042102283D

 19 18  0     0  0  0  0  0  0999 V2000
    2.6112    0.2983   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8454    0.0241    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4000   -0.1898    0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885   -1.2052   -0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0450    0.2509    0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485    1.2405   -0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6162   -0.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5418    0.7018    1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355   -1.0607    1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0928   -2.0903   -0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0626   -1.0909   -1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3141   -1.2779   -1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8497    1.1327    1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297    0.4105    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749   -0.6355    1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4232    2.1039   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693    1.0510   -1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5767    1.4105   -1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129   -1.3346   -0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
249

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
19 0.06
2 -1.01
3 0.56
4 0.5
5 0.5
6 0.5
7 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 2 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000000F900000001

> <PUBCHEM_MMFF94_ENERGY>
20.5377

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18411982451009471191
20096714 4 17461709602493325244
21040471 1 17417532401973194259
24536 1 17130963478217104210
29004967 10 17676497154406038169
5943 1 14421275221331048973

> <PUBCHEM_SHAPE_MULTIPOLES>
133.21
2.74
1.1
1.07
1.44
0
0
0.14
0.4
-0.33
-0.4
-0.41
0.02
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
234.767

> <PUBCHEM_SHAPE_VOLUME>
89.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
