14511
 OpenBabel05082101303D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.2515    1.1715   -0.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1767   -1.7647   -0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569   -1.1821    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3498   -1.0210    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020    0.3203    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    0.4627    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978    1.0787   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5718    0.9345    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2276   -2.8284   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397   -1.6984   -1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502   -1.4649    1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534   -1.6264   -0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2839   -1.3945   -0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855   -1.1716    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453    2.1581   -0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345    2.0274   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122    0.6701    0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444    0.5723   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14511

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
15 0.15
3 0.14
4 0.06
5 -0.28
6 0.49
7 -0.14
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 3 4 5 6 7 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>
8

>  <PUBCHEM_CONFORMER_ID>
000038AF00000001

>  <PUBCHEM_MMFF94_ENERGY>
3.4209

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18050856811994620894
18185500 45 17114100521658587790
20096714 4 18410575067483307202
21040471 1 18411417344977250952
23235685 24 18411133623711707848
23552423 10 18260550073555036438
241688 4 17043173762392178331
2748010 2 18410578400383320703
29004967 10 18049163263498183539
5084963 1 18057596564875053187

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
2.74
1.74
0.63
0.87
0.45
0
-0.99
0.07
-0.37
-0.09
0
0.05
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
314.733

>  <PUBCHEM_SHAPE_VOLUME>
94.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
