519564
 OpenBabel05082101313D

 31 31  0  0  0  0  0  0  0  0999 V2000
   -0.7888   -0.9254   -0.5990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2104    1.1295    0.6750 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4919   -0.4598    0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0325   -0.3979   -1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229    0.6194   -1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9947    0.9181    0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5890   -1.5015    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705    0.3477   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536    1.3601    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9455   -1.1561    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5633    2.7676    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439   -0.1468    0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4550   -2.5549    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419   -0.7363    1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7058   -1.3994   -1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8953   -0.1572   -1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.5775   -2.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3135    1.6246   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4255    0.8658    1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1882    1.6511    0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7701    1.2964    0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401   -2.4969    0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4831   -1.2688    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8777   -1.5456    1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603    2.8714    0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104    3.1241   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3031    3.4326    0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5745   -0.3241    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7806   -3.2279   -0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357   -2.9133    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4392   -2.6101   -0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
519564

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
2
6
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
10 0.17
11 0.14
12 0.16
13 0.14
2 -0.62
28 0.15
5 0.14
8 0.17
9 0.17

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 3 6 7 hydrophobe
6 1 2 8 9 10 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
0007ED8C00000004

>  <PUBCHEM_MMFF94_ENERGY>
27.6455

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18130235946598243957
12251169 10 18339920424982064202
12382932 28 18413392059260285098
12500047 106 18191015699704635996
12696612 119 18272649086690935360
15076042 46 18264494987872904764
15375462 189 18117296945270599971
16945 1 18339371746814622981
17804303 29 18268437823970330166
17834072 14 18270949267531423583
19049666 15 17555462725858710950
20361792 2 16732984202404352006
20645464 45 17917429757382650254
20653085 51 10087652536493091750
20871998 184 18201722872605706727
21650355 55 18410566288675577968
22445834 79 18115025195487000674
23388829 49 17626374984993626605
23402539 116 18271794676188479413
23419403 2 17759765480891765181
23532345 11 18410283731398952378
23552423 10 17831877011413650589
2748010 2 17834422041634972261
369184 2 18341045246382675485
528862 383 17619909899588073557
6338986 31 18195804291913598791
81228 2 18341343205839585037

>  <PUBCHEM_SHAPE_MULTIPOLES>
257.57
5.04
2.44
1.06
2.98
0.34
-0.17
-2.47
1.68
-1.27
0.23
0.44
0.07
-0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
513.659

>  <PUBCHEM_SHAPE_VOLUME>
153.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
