5862
 OpenBabel05082101303D

 14 13  0  0  1  0  0  0  0  0999 V2000
    2.9326    0.3155   -0.0031 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914    1.4094    0.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9890   -0.7257   -0.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4526   -1.5994    0.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2220   -0.1697    0.3958 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1986    0.6516   -0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2253    0.1183    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465    0.0496    1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664    0.4419   -1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180    1.7227   -0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1311   -2.1401    0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175   -1.8277    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8458    0.7210    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    1.5683   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  1  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5862

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.41
11 0.36
12 0.36
13 0.18
14 0.5
2 -0.65
3 -0.57
4 -0.99
5 0.33
6 0.23
7 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 7 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
000016E600000003

>  <PUBCHEM_MMFF94_ENERGY>
6.9757

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

>  <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18343580733403203208
16714656 1 18339924934286281270
20096714 4 18337115548907025097
21040471 1 18408610262037913130
23552423 10 18335705979606614814
29004967 10 14345792747483687404
5084963 1 18272936059003998456
5460574 1 9367356928914039300

>  <PUBCHEM_SHAPE_MULTIPOLES>
131.19
3.36
1.26
0.68
1.78
0.17
0.01
-0.5
0.18
-0.31
-0.06
0.05
-0.02
-0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
231.36

>  <PUBCHEM_SHAPE_VOLUME>
87.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
