6432653
 OpenBabel05082101313D

 27 28  0  0  1  0  0  0  0  0999 V2000
   -2.2796    1.0600    0.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -0.1814   -0.1345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9950    1.0863   -0.2641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2836   -1.1558    0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638    1.2613    0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314   -0.0131    0.7527 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2249   -1.3375    0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5358   -0.7004   -1.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107   -0.0096   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5222    0.0349    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8275   -0.0446   -1.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8975    1.5792   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868   -2.1246    0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4905   -0.8007    1.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2134    1.4939    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592    2.1314    0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188    0.0207    1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5991   -2.0143    1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880   -1.8686   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300   -1.2391   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653    0.0950   -1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9216   -1.3943   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859    0.9414    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7280   -0.8363    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2524    0.0345   -0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -0.0405   -2.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8126   -0.0893   -1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  6  0  0  0
  3  5  1  0  0  0  0
  3 12  1  6  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  1  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6432653

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
3
4
6
2
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.3
10 0.14
11 -0.3
12 0.1
2 -0.04
26 0.15
27 0.15
3 -0.05
4 0.09
5 0.09
6 0.14
8 0.09
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
0062278D00000003

>  <PUBCHEM_MMFF94_ENERGY>
25.1764

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13799419675502222201
12716758 59 18198913521654416022
12897270 3 18113897177907787452
13024252 1 12252188501775160953
14128692 85 16701448121201523181
14993402 34 17385438809152999462
15775835 57 18335699382225455849
16945 1 17894347761383614216
19837323 101 18338812116960572809
20201158 50 18060421309147108590
20653091 64 11742681419044355399
207724 885 16950278477825436466
21028194 46 17022906773910936482
21040471 1 18260548874879158057
23235685 24 18040714744962409257
23402539 116 18340757204611875110
23552423 10 18044648694477236691
23559900 14 18408882950260603200
2748010 2 17902506326687843571
29004967 10 16630528423167264032
369184 2 18342461421875654032
4369600 1 18340476816119628000
5084963 1 16732989768396955410
528886 8 17822290158666256289
63268167 104 16515687762398761252

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.09
1.28
1.24
1.89
0.19
0.45
-0.08
0.87
-0.42
-0.28
-0.06
-0.1
-0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
448.638

>  <PUBCHEM_SHAPE_VOLUME>
129.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
