64812
 OpenBabel05082101303D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.5764    1.0551   -1.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6633   -1.3076    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2851   -0.7413    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700   -0.3192    0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419    0.5529    0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609   -1.5061   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2934    0.3178    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2474    1.0824    0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0501   -0.9766   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6717    0.8837   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7869    0.9590   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812   -1.5874   -0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6558   -2.2159    0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129   -0.0689    1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669   -0.7735    0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628    1.1928    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5816   -2.5154   -0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    2.0864    0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563   -1.5817   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4272    0.0959    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8450    1.5899    0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8225    1.4049   -1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1802    1.8228    0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  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  2  0  0  0  0
  3  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 18  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>
64812

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
2
4
3

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

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 3 5 6 7 8 9 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>
2

>  <PUBCHEM_CONFORMER_ID>
0000FD2C00000005

>  <PUBCHEM_MMFF94_ENERGY>
30.5044

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18200018685723034503
12897270 3 18202284727389660584
12932764 1 17775000240807123083
14325111 11 18412540994558522945
15775835 57 18335143119810570588
16945 1 18131631192520546635
18186145 218 18041276573998093983
20645476 183 18335988652573265750
20653085 51 18334022678543111626
21040471 1 18272646827084320650
23402655 69 17913751853346475189
23552423 10 18338231570431707178
23559900 14 18060420244881650376
2748010 2 17261295416313784143
3248919 1 18187354463090876994
369184 2 16588018026340085187
5084963 1 18268708307803717210
528886 8 18413099563502903643
7364860 26 18129659691242782586

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.05
1.51
0.85
0.68
0.26
-0.1
-1.62
-0.36
-0.02
-0.12
-0.39
-0.12
-0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
451.021

>  <PUBCHEM_SHAPE_VOLUME>
127.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
