3085817
 OpenBabel05082101313D

 38 39  0  0  1  0  0  0  0  0999 V2000
    1.1216    1.5795   -0.4624 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278   -0.4785    0.2641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0324    0.7534   -0.6427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1914   -1.3945    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3472   -1.2387    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4086   -0.6702   -0.5468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5491    0.7811   -0.0382 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5775   -0.3069    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731    1.6006   -0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    0.9020   -0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6777   -1.5034   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9177    0.8732    1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8194    0.1745    1.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232   -1.0721   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0119   -0.1312    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0699    0.4462   -1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9359   -2.2368   -0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528   -1.8419    1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334   -2.0374    0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3240   -1.7338   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434   -0.6083   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3737    1.2557   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573    2.2504   -1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0582    2.2953    0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496    1.6272   -0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919    0.6008   -1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5466   -0.9903   -0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5788   -2.4689   -0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8816   -1.7072    0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0098    1.9205    1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8825    0.3974    1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1670    0.4017    2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7223    0.7931    1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898    0.7775    1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9550   -0.6743    2.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0161   -1.9443    0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025   -1.4290   -1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7138   -0.4342   -0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  1  0  0  0
  3  9  1  0  0  0  0
  3 16  1  6  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  6  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  6  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3085817

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
10 0.28
3 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 8 13 14 hydrophobe
6 1 2 3 5 8 10 rings
6 2 3 4 6 7 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
002F15F900000002

>  <PUBCHEM_MMFF94_ENERGY>
42.9259

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.32

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18410567362333077216
11543360 7 14129349519378741635
11769659 78 18411976970578622951
12032990 46 18335423503839279175
12251169 10 18340778048299340977
12382932 28 18340762663320311345
12491281 212 18342189842414026689
12500047 106 18128532657016038097
12696612 119 18334020475256647876
12932764 1 17168141239059300374
13172582 1 18335144163234143017
13221675 6 18187091619903543494
13296908 3 17704069599037749826
13581323 91 17703788145425236046
14144814 61 18334574654860418362
14289901 80 17060042783471110954
14993402 34 18259983777400085542
15309172 13 18336273348907161099
15375462 189 18041001696143709442
15536298 74 18412545452877169924
15775835 57 18341619170114701321
16945 1 18261108547735589532
17804303 29 18200878379261987910
17844478 74 17241058634147579485
18186145 218 18060137600734675984
19026448 4 16988844968992554958
19422 9 18412834594001186902
200 152 18272641377398511295
20559304 39 18338516455701621508
21501502 16 18411427240587299244
21501925 9 18335971073250699066
22112679 90 18341625844879104973
22169311 14 17632577106721322232
23402539 116 18059846290694548351
23419403 2 16038231636548438574
23463225 33 18334858303122255470
23552423 10 18041562558468789644
23557571 272 17417811793969855107
23559900 14 18270955757485320948
2748010 2 17972886040038031470
3286 77 17775278378725970602
369184 2 16917342645353464343
5084963 1 18413386535895308675
53812654 25 18269545212325274135
57812782 119 17632571639201573998
63268167 104 18188208809590518061
7364860 26 18267867366514432148
74978 22 18114183081038153610

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
6.06
1.69
1.08
0.6
0.01
0.4
-1.51
0.52
-0.62
-0.2
0.14
0.25
-0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
568.629

>  <PUBCHEM_SHAPE_VOLUME>
165.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
