27661
 OpenBabel05082101303D

 22 23  0  0  1  0  0  0  0  0999 V2000
    1.5048    1.6158   -0.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197   -1.0301    1.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3034    0.6433   -0.7435 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714   -1.2217   -0.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534   -0.1594    0.7385 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.3983   -1.3084   -1.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316   -0.3696   -0.3571 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2871    0.3360    1.0751 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6063    0.4782    0.3391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6521    1.2787    0.3511 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7255   -0.8130   -0.4375 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3056    2.3308   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579   -1.7808    0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037    0.6317    2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4481    0.6318    1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3915    1.7529    1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2719   -0.7201   -1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635    2.8533   -1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5677    3.0598    0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555   -2.6247   -0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5767   -2.1853    1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662   -2.0986   -1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  1  0  0  0
  9 11  1  0  0  0  0
  9 15  1  1  0  0  0
 10 12  1  0  0  0  0
 10 16  1  1  0  0  0
 11 13  1  0  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  CHG  2   5  -1   7   1
M  END
>  <PUBCHEM_COMPOUND_CID>
27661

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
2
3
5
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.28
2 -0.56
22 0.4
3 -0.27
4 -0.68
5 -0.52
6 -0.52
7 1.03
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
5 1 8 9 10 12 rings
5 2 8 9 11 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <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>
00006C0D00000004

>  <PUBCHEM_MMFF94_ENERGY>
49.8508

>  <PUBCHEM_FEATURE_SELFOVERLAP>
41.053

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18262526896286977303
12423570 1 11283323530008380240
12897270 3 18263643978736809054
13024252 1 16881639192334006240
13299463 15 18041561317286512172
14128692 85 18273495671672813758
16945 1 18113613508271386394
18185500 45 18047465630213488866
21922407 69 15695142068495277937
23552423 10 18409445890706308829
241688 4 18338235942855835000
2748010 2 18335973203623419940

>  <PUBCHEM_SHAPE_MULTIPOLES>
227.34
3.27
2.06
0.99
0.64
0.66
-0.06
-1.5
0.75
-0.39
0.2
0.19
-0.16
-0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
478.008

>  <PUBCHEM_SHAPE_VOLUME>
129.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
