6809
  -OEChem-05042409433D

 16 17  0     0  0  0  0  0  0999 V2000
   -1.6232   -2.3093    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6229    2.3094    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286    0.0001   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223   -0.6943   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1224    0.6942   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2688   -1.1459   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2687    1.1460   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -1.4245   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2926    1.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912   -0.7052    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912    0.7051    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0425    0.0001    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929   -2.5081   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930    2.5081    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4383   -1.2384    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384    1.2382    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6809

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.15
11 -0.15
12 0.37
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.57
3 -0.49
4 0.09
5 0.09
6 0.54
7 0.54
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 donor
5 3 4 5 6 7 rings
6 4 5 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00001A9900000001

> <PUBCHEM_MMFF94_ENERGY>
29.8748

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.464

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18337956791493153572
12423570 1 9264323338925845610
12897270 3 18338797947900399422
16945 1 18410573989583561990
18185500 45 17979635959084967302
193761 8 18410575089137387782
19973954 147 18410576205971387524
20871998 184 18201159943979454751
21040471 1 18266741285880976036
23552423 10 18188773971536388894
23559900 14 18127700336459183838
241688 4 18194683889221529601
2748010 2 18051409866185097748
5084963 1 18058724685216664827

> <PUBCHEM_SHAPE_MULTIPOLES>
209.66
3.11
2.19
0.59
0.92
0
0
0
0
-0.95
0
0.05
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
468.738

> <PUBCHEM_SHAPE_VOLUME>
113.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$