162409
 OpenBabel05082101313D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.6206    0.6342   -0.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311   -1.1851    0.6169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1992    0.2195    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6410   -1.0197   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0844    1.2493    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1790   -1.0489   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8404    0.4075    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3993    0.8892    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526   -0.0334    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8403   -0.1125   -0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3917    0.0100    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1353    0.5590   -0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157   -0.9135   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1752   -1.9300   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188    1.9881    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638    1.7616   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5761   -1.5671   -0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905   -1.5590    0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5866    1.9552    0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6121    0.5325   -0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7154   -0.9874   -1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522   -0.4141    0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 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
M  END
>  <PUBCHEM_COMPOUND_CID>
162409

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 0.28
19 0.15
2 -0.57
5 0.14
6 0.14
7 -0.28
8 -0.14
9 0.71

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
00027A6900000002

>  <PUBCHEM_MMFF94_ENERGY>
16.2398

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18334573572586630100
12932764 1 18410566284354418745
14128692 85 18269836569953199933
14325111 11 18411138039217533076
15310529 11 17458618978413099361
15775835 57 18336549330673343641
20201158 50 17988928859564212454
20871998 184 18059859531883679463
23235685 24 18059855034804617005
23552423 10 18263921219086807885
29004967 10 16587745317481367809
3248919 1 17385722495457534504
369184 2 18412258428807857569
528716 315 18335427893031832310
8030462 33 18336253596384085235

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
5.62
1.24
0.69
3.2
0.06
0
0.23
0.7
-0.51
-0.01
0.03
0.05
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
386.952

>  <PUBCHEM_SHAPE_VOLUME>
116.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
