11094871
 OpenBabel05082101313D

 27 27  0  0  1  0  0  0  0  0999 V2000
    0.0991    0.6083   -0.8060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5056    2.6568    0.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -0.7474   -0.6500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8257   -0.5934   -0.2737 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5319   -1.4434    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305    0.6923    0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828   -1.5024   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4619   -1.7680    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029    1.4580   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -0.1020   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330    0.7411    0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752   -1.2493   -1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3914   -0.4101   -1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881   -2.4743    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4731   -0.9561    1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067    0.5305    1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7746    1.2308    0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5898   -2.0154    0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545   -2.0949   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5278   -1.5793    0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708   -2.6833   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045   -1.9453    1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1486    0.4056   -1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5966   -0.2461   -0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0818    0.2373    1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5376    0.9767    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0403    1.6927    0.7130 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  6  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  6  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>
11094871

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
10
7
8
2
9
11
6
5
3

>  <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>
00A94B570000000A

>  <PUBCHEM_MMFF94_ENERGY>
18.6243

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 18270109235967745705
10857977 72 18337386153295226914
12423570 1 11200362169410185391
12524768 44 18270402681023695767
15775835 57 18270126703805447552
16945 1 18194684765405595494
19973954 147 18340204068838170422
21040471 1 17761777264884244446
21922407 69 16298955234324391640
23388829 49 18055910150403794327
23552423 10 18187933845800156398
241688 4 18410298003501222384
2748010 2 18412262839364958231
369184 2 18261668181963890678
5084963 1 18199750254377352650
528862 383 17613994514045458025
66348 1 18195523684425050316

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.54
2.21
0.84
1.08
0.86
0.04
-0.92
0.6
-0.55
0.14
0.11
0
0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
422.872

>  <PUBCHEM_SHAPE_VOLUME>
129.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
