7360
 OpenBabel05082101303D

 17 17  0  0  1  0  0  0  0  0999 V2000
    0.6812    1.1883    0.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928   -0.4259    0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3143    0.1914    0.3869 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2364   -1.1208   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7148   -0.9451    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9112    0.5221   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6366    0.5900   -0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4201    0.1276    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491   -1.2214   -1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1821   -1.9962    0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9450   -1.1341    1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415   -1.6012   -0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    0.9683    0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020    0.6745   -1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372    0.7267   -1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9913    1.5368    0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4278   -0.1427   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7360

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
17 0.4
2 -0.68
3 0.28
6 0.28
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00001CC000000002

>  <PUBCHEM_MMFF94_ENERGY>
10.5333

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 18410856602747763572
21040471 1 18338796831245767128
23552423 10 18118130173263442542
24536 1 18269543949594248457
29004967 10 18411700950215523058
5460574 1 9367348132435869225

>  <PUBCHEM_SHAPE_MULTIPOLES>
132.32
2.85
1.2
0.63
1.19
0.04
0
0.16
-0.15
-0.29
-0.02
-0.02
0
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
254.487

>  <PUBCHEM_SHAPE_VOLUME>
82.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
