6428289
 OpenBabel05082101313D

 29 30  0  0  1  0  0  0  0  0999 V2000
   -2.3749   -0.1371    1.1145 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959   -0.3371    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139   -0.2114    0.9422 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0412    1.1572   -0.2812 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5072    1.2552    1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143   -0.2837    0.1663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0234    1.3084   -1.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961    0.8807   -0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287   -0.7129    0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034   -1.2733   -1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4817   -1.6459   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0192   -0.8467    1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9408    1.7455   -0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777    1.3664    1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2565    2.0137    1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485    0.8426   -2.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988    2.3755   -1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8556    1.7510   -0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0730    0.6458   -1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6390   -1.7634    0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4534   -0.5606   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601   -0.1179    1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942   -2.3163   -0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736   -1.0276   -1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0337   -1.2721   -1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3421   -1.6728   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9285   -2.4437    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322   -1.9555   -0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2588    0.7115    1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  1  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  6  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  1  1  1  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  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
 11 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6428289

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
29 0.4
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0062168100000001

>  <PUBCHEM_MMFF94_ENERGY>
60.4088

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 17900237742221139022
12423570 1 12952498630346752668
13024252 1 15286782178824091834
137420 1 9422053491683516221
14128692 85 18338803432716139174
16945 1 18342177743459420636
21922407 69 17058637693504689503
29004967 10 18059288769162804058
369184 2 17750228106816103218
5084963 1 18193822958726921002
68250623 7 18113890589713019412

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.57
1.59
1.34
0.28
0.08
0.06
0.76
-0.53
-0.05
0.37
-0.11
-0.21
0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
461.552

>  <PUBCHEM_SHAPE_VOLUME>
127.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
