6054
 OpenBabel05082101303D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.6180   -1.0302   -0.1836 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103    1.1142   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506    0.5097   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988    0.2488    0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747    1.3314   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040   -0.8773   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2464    0.7663    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2678   -1.4423    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929   -0.6205    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272    2.0999    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362    1.2546   -1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    0.1059    1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838    0.7115    0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741    2.4133   -0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586   -1.6361   -0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226    1.4059    0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866   -2.5222    0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3832   -1.0606    0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611   -0.8971   -1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6054

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.4
2 0.14
3 -0.14
4 0.28
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
6 3 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000017A600000004

>  <PUBCHEM_MMFF94_ENERGY>
30.2714

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339913930522053408
12932764 1 17489306438143973932
14325111 11 18411136930857631281
16945 1 18408885131080654949
18185500 45 17977948217294480831
20645464 45 18060129955882760720
20871998 184 18129383867973502919
21040471 1 18410859824015602517
23552423 10 18187929533600022726
2748010 2 18410011056810068525
29004967 10 18263364865923500552
369184 2 17131829880347170601
5084963 1 18413108350916417809

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
3.73
1.51
0.64
1.36
0.07
-0.01
0.33
-0.25
-0.23
0.05
0.04
-0.01
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
365.257

>  <PUBCHEM_SHAPE_VOLUME>
104.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
