61325
 OpenBabel05082101303D

 20 20  0  0  1  0  0  0  0  0999 V2000
    1.0976    1.3496    0.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9504   -0.6313    0.3425 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667   -2.0898    0.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7007    0.0521    0.2633 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5207   -0.8747    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817    1.1532    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7085   -0.0993    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6100   -0.2600   -0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1071    2.3853    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481   -0.9853   -0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370    0.0492    1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0564   -0.2452   -1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4005    0.4931   -0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0711   -1.2465   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683    3.0872    0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1778    2.1646    0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9089    2.8766   -0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5320   -0.1034   -1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473   -1.4119   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8108   -1.7405   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  1  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61325

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.36
10 0.28
2 -0.36
3 -0.57
4 0.34
5 0.49
6 -0.06
7 0.09
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
0000EF8D00000002

>  <PUBCHEM_MMFF94_ENERGY>
19.3544

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18337404802132715087
11206711 2 18408890611527685220
12423570 1 12571976416628121848
12897270 3 18409445894858883951
16945 1 18409448068070046683
18185500 45 18341043094873208955
21040471 1 17906168447648497856
23552423 10 18044664096345932962
241688 4 18341335581913841353
2748010 2 17977671131837799578
29004967 10 18337389469189126179
5084963 1 18202288008813220688

>  <PUBCHEM_SHAPE_MULTIPOLES>
188.19
2.95
2.07
0.83
0.29
0.68
-0.15
-0.66
-0.97
-0.77
0.09
0.03
-0.17
-0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
382.085

>  <PUBCHEM_SHAPE_VOLUME>
111.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$