522834
 OpenBabel05082101313D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.0219    1.1218   -0.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131   -1.1213   -0.2874 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1652    0.5533    0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470    1.2268    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512   -0.7758   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175    0.0057   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4580    0.0954   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2140   -1.1059    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317    1.1402    0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2526    0.3766    1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760    1.7964   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902    1.8508    0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3969   -0.6941   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6350   -1.5533    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8266   -1.4159    1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247   -1.9212   -0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2711   -0.8498    0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
522834

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
5
6
1
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.57
2 -0.7
4 0.06
5 0.25
6 0.39
7 0.51
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
5 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
0007FA5200000005

>  <PUBCHEM_MMFF94_ENERGY>
10.1086

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18264201572770963003
19973954 147 18410013247190973061
20096714 4 18343298206048520708
21040471 1 18341609377810740868
23552423 10 18187089429465175174
24536 1 18336536179404400973
29004967 10 18343023280896878154
5084963 1 18270967954453995954

>  <PUBCHEM_SHAPE_MULTIPOLES>
153.79
3.25
1.32
0.69
0.49
0.05
-0.03
-0.26
-0.26
0.09
0.04
0
-0.01
0.39

>  <PUBCHEM_SHAPE_SELFOVERLAP>
306.596

>  <PUBCHEM_SHAPE_VOLUME>
93.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
