3321360
 OpenBabel05082101313D

 19 19  0  0  1  0  0  0  0  0999 V2000
   -1.0772    1.8100    0.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2844   -0.3142   -0.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030    0.8119    0.2686 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6771   -0.5587    0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285   -1.6893   -0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632   -1.7530    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    0.8210    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1417   -0.4315   -0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662    1.3036   -1.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4504    1.5256    1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5225   -0.7417    1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7609   -0.5683    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905   -2.6429    0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059   -1.5544   -1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6487   -2.0487    1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9249   -2.5011   -0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    2.3234   -1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6591    1.3144   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806    0.6789   -1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3321360

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
2
3
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
2 -0.57
3 0.06
6 0.06
7 0.51
8 0.51

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
21

>  <PUBCHEM_CONFORMER_ID>
0032AE1000000003

>  <PUBCHEM_MMFF94_ENERGY>
8.1884

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.23

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12110652656377580744
137420 1 16617834853461325756
16945 1 18270666598163544250
18185500 45 18339914999974269002
20653085 51 16881614182803161492
21040471 1 18121773087040152234
23552423 10 18337112250472440023
241688 4 17832419800358119794
2748010 2 17979350854813581134
4369600 1 18128259093247669909
5084963 1 18113890567926816546

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
2.23
1.99
0.86
0.32
0.26
-0.09
-0.25
-0.43
-0.05
0.12
-0.23
-0.15
-0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
346.916

>  <PUBCHEM_SHAPE_VOLUME>
101.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
