61633
 OpenBabel05082101303D

 19 19  0  0  1  0  0  0  0  0999 V2000
   -1.4587   -1.3799    0.8735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1472    1.0693   -0.2584 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3595    0.5281   -0.1647 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8381   -0.8923    0.1683 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2101    1.2772   -0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343   -0.6509    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0059    0.6596   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890    1.2666    1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494   -1.8777   -0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331    0.4812   -0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781   -1.2753    1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017    1.0641   -1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2356    2.3556   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648    1.3629    1.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061    0.7326    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465    2.2734    0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5735   -1.5389   -1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171   -2.0191   -1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6177   -2.8532   -0.7226 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  8  1  0  0  0  0
  3 10  1  6  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  1  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  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>
61633

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
6
4
5
2
1
3

>  <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>
21

>  <PUBCHEM_CONFORMER_ID>
0000F0C100000005

>  <PUBCHEM_MMFF94_ENERGY>
11.9173

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9853013409283015836
13024252 1 15361583144541585320
137420 1 16841954527500158448
16945 1 18056746646518310252
18185500 45 16608007461418587694
20653085 51 13539960830036973464
21040471 1 18187926140533849285
29004967 10 17341232776185113982
5084963 1 18123768692270889538

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
2.14
1.89
1.04
0.42
0.59
0.03
-0.58
0.37
-0.31
-0.24
-0.17
0.01
0.66

>  <PUBCHEM_SHAPE_SELFOVERLAP>
350.659

>  <PUBCHEM_SHAPE_VOLUME>
104

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
