7559
 OpenBabel05082101303D

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.5672    0.8801   -0.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104   -0.7384    0.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663   -0.6815    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   -1.3609    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837   -0.2667    1.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0898   -0.4606   -1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336   -0.4036    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3244    0.3689    1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305    0.1752   -1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9477    0.5898   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707    1.8978   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9541   -1.9311    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487   -2.0711   -0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076   -0.4309    2.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185   -0.7768   -2.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8048    0.6924    2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8157    0.3480   -2.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9135    1.0851   -0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612    1.7771   -1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139    1.8647    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682    2.8681   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  2  0  0  0  0
  6 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7559

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
6
3
8
5
7
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
11 0.28
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.57
3 -0.14
4 0.2
5 -0.15
6 -0.15
7 0.66
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 5 6 8 9 10 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>
1

>  <PUBCHEM_CONFORMER_ID>
00001D8700000006

>  <PUBCHEM_MMFF94_ENERGY>
25.5039

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16226055500252513951
124424 183 17603855655659726226
12716758 59 14979689749190558215
12897270 3 15195285334786157261
12932764 1 17748826314963020242
15775835 57 18130510815752171153
16945 1 18337389335897589627
19837323 101 15266797519949864611
20645464 45 17458337580656291704
20645476 183 17774999064344683199
20653085 51 18411696569623259149
20715346 28 17676209099576366068
23402539 116 14763773114647230017
23552423 10 17202772466826925695
25610 171 16370722625859297317
3248919 1 17989205945100294126
369184 2 18186801391878520147
5084963 1 18130497570135976503
63268167 104 18342737442217849792

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
4.68
1.35
1.16
1.4
0.39
0
1.28
-0.12
1.13
-0.02
-0.92
-0.02
-0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
439.632

>  <PUBCHEM_SHAPE_VOLUME>
123.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
