11084123
  -OEChem-04192402543D

 27 27  0     1  0  0  0  0  0999 V2000
   -0.6590   -1.0128   -0.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330   -2.1688    0.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2970    0.3619   -0.2833 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4644    1.1433    0.2963 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0255    0.6409    0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393    0.2499   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1515   -0.1577   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5927    2.5541   -0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0205   -1.1157    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5028    0.1353    0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6262   -0.6302   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035    0.5264   -1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3773    1.1885    1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9652    0.3582    1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2580    1.7107    0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185    0.4251   -1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435    0.3435    0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432   -1.2321   -0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2015    0.0911   -1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4845    3.0437    0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229    3.1601    0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755    2.5543   -1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4718   -0.1368    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7174    1.2090    0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7051   -0.3544   -1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4588   -1.7102   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5832   -0.4067    0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  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 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  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
M  END
> <PUBCHEM_COMPOUND_CID>
11084123

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
16
7
13
14
3
10
11
5
12
4
8
6
9
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.28
6 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 acceptor
5 1 3 4 6 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00A9215B00000001

> <PUBCHEM_MMFF94_ENERGY>
7.4359

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18265898132340570883
12500047 106 18266171726257865772
12716758 59 18268990895208605928
12932764 1 17676199140106557704
13024252 1 17240485797337587817
14325111 11 18411699864232310272
18342897 69 18335695048856532090
1986462 14 18411985728665571662
20201158 50 18131633361605748518
20281407 28 18342178903364503666
20645464 45 17988929924763515980
20645477 56 18338238137631894556
20645477 70 17255386645527940799
20711985 344 18337092519651125729
20871998 184 18273497896407942055
20871998 22 18050567644953113779
21061003 4 17203612613890145664
23380061 127 18408036300031054936
23402539 116 18343293756979438621
23552423 10 18115868666696853365
23559900 14 18199744753310171578
2748010 2 18195514020864704853
573450 72 18188476983665293762
6333449 129 18340765944675468261

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
6.39
1.95
0.67
8.9
0.3
0.01
-1.51
-0.19
-2.33
-0.08
0.11
0.06
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
417.309

> <PUBCHEM_SHAPE_VOLUME>
132.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$