17355
 OpenBabel05082101303D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.6727    0.8920    0.7808 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186   -1.4274    0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739   -1.1825   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5072   -0.6399    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959    0.2756   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6840    0.6384    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402   -1.2048   -0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186    1.3677    0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748   -0.4754   -0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2276    0.9454   -1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7639    0.8109   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186   -1.1621    1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4808   -2.4982    0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964   -1.5057   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495   -1.7717    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0374    1.0810    1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010   -2.2048   -0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9671    2.3682    0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108   -0.9086   -1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420    1.9889   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973    0.4349   -2.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    0.9192   -1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6475    1.3785   -0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 11  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
17355

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
4
3
6
5
8
11
7
2
12
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.06
11 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 0.14
23 0.15
3 0.06
4 -0.14
5 0.45
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 4 6 7 8 9 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>
3

>  <PUBCHEM_CONFORMER_ID>
000043CB00000004

>  <PUBCHEM_MMFF94_ENERGY>
22.0499

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 16244370383211568426
12202030 40 15267336331891560135
12716758 59 18131072623307315959
12897270 3 17989207070418441006
12932764 1 18130796650120245555
14390081 3 18412541011522146769
15775835 57 18339085899572001164
16945 1 18340770458881047787
19837323 101 17702962339431312537
20201158 50 15123511384825856236
20361792 2 12175625049030924392
20653085 51 18040723523912440205
20711985 344 14835019239018190730
21028194 46 18259987080272043098
22802520 49 17631751381968124758
230 275 18187364311730169130
23552423 10 18197773302490652031
23557571 272 17632010978365488175
2748010 2 17477471475392442099
305870 269 18041549244291893602
369184 2 18343302561145300459
5084963 1 18261394403647637294
63268167 104 18261112911612298804
8030462 33 18413113848532552934

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.31
1.54
1.15
0.33
0.15
0.17
-1.17
0.9
0.09
-0.05
0.28
-0.21
-0.52

>  <PUBCHEM_SHAPE_SELFOVERLAP>
447.691

>  <PUBCHEM_SHAPE_VOLUME>
128.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
