11095260
 OpenBabel05082101313D

 31 31  0  0  1  0  0  0  0  0999 V2000
   -2.3614   -0.1225   -0.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431    1.5341    0.8252 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2605    0.8337   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0506    0.0686   -0.6755 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7474    0.5007    1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378   -1.0027    1.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282   -1.4000   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268   -1.7239    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541    0.4416   -1.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574    2.3586   -0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649    0.5982    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2981   -2.3635   -1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5940    0.2771    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521    0.1998   -1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    0.9449    1.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302    0.9555    1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024   -1.1616    2.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6495   -1.4429    0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337   -1.4229    1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737   -2.8028    1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358   -0.6373   -1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668    0.7459   -2.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3076    0.9292   -1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0254    2.8676   -0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4761    2.6159   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793    2.8101    0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6449   -2.1229   -2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272   -3.4135   -0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5346    0.1621    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3865   -0.3736   -0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8302    1.3114    0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  6  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 12 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>
11095260

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
7
12
2
17
14
8
6
10
5
9
16
13
3
1
15
11
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
11 0.66
12 -0.3
13 0.28
2 -0.57
27 0.15
28 0.15
4 0.2
7 -0.28
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00A94CDC00000002

>  <PUBCHEM_MMFF94_ENERGY>
30.9199

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17533234178347245198
12326174 3 18042704813669097971
12423570 1 10898405936784375124
13024252 1 16666300145145598932
137420 1 11149165351988369600
14713566 1 18270410510912522060
14817 1 15949622548717049458
15775835 57 18187650257504311925
16945 1 18187072979708542643
18721546 61 18051984915051277598
20473742 2 16298109774412831206
20653091 64 18043819675494120393
22344851 341 17976538634871700968
23419403 2 16673667748982647470
241688 4 17690571783836532091
2748010 2 17978205189641023350
276578 36 18259990404613672992
3060560 45 18341618105258192013
430814 3 17459766997443838196
5084963 1 18261669277254248354
528862 383 17530678810281995426
528886 8 18201173090874003511
53812653 217 17834127715710137886

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
3.38
2.24
1.33
3.04
0.32
0.04
-0.97
0.25
-0.39
-0.26
-0.66
0.4
-0.65

>  <PUBCHEM_SHAPE_SELFOVERLAP>
513.845

>  <PUBCHEM_SHAPE_VOLUME>
150

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
