61634
 OpenBabel05082101303D

 19 19  0  0  1  0  0  0  0  0999 V2000
    1.5416   -1.6508    0.3420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1488   -1.8183   -0.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1544    1.4527    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247    0.7786    0.3986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1447    0.6367   -0.3264 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8406   -0.6662    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5978   -0.7544   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171    1.2571   -0.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5783    0.7645    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622    1.4315    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328    2.5039    0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963    0.9139    1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0582    0.9153   -1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9698    0.7211   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781    1.0858   -1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342    2.3271   -0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9128    1.8056    0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2465    0.1624   -0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6936    0.4127    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  1  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  6  0  0  0
  6  7  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61634

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
2 -0.57
4 0.06
5 0.06
6 0.51
7 0.51

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
5 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
11

>  <PUBCHEM_CONFORMER_ID>
0000F0C200000002

>  <PUBCHEM_MMFF94_ENERGY>
11.6203

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16624611087709729916
137420 1 10158018115206115988
16945 1 18409443674408348972
18185500 45 18411129238628999088
21040471 1 18412821399930374641
23552423 10 18334573577055859102
241688 4 16898498910102475347
29004967 10 17972599887783731553
5084963 1 18265045834708784225
528862 383 18260830354124488120

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
2.64
1.84
0.77
0.67
0.58
-0.03
-0.66
-0.24
-0.2
0
-0.15
-0.13
-0.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
350.726

>  <PUBCHEM_SHAPE_VOLUME>
104

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
