62453
 OpenBabel05082101303D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -3.1619   -0.2543    0.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9565    0.2165   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1304    1.3364   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987   -1.0617   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116   -0.1002    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2537    1.1781    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9854   -1.2200   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3998    0.3812   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3271   -0.4760    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5483    2.3401    0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127   -1.9545   -0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865    2.0585    0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4146   -2.2180   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521    1.3018   -0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5766    0.6234    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3816   -0.2402    0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681   -1.4029    0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62453

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 0.15
11 0.15
12 0.15
13 0.15
14 0.15
15 0.45
16 0.15
17 0.15
2 0.03
3 -0.15
4 -0.15
5 0.08
6 -0.15
7 -0.15
8 -0.18
9 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 9 hydrophobe
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
0000F3F500000001

>  <PUBCHEM_MMFF94_ENERGY>
23.3292

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18341041986644916376
11062470 55 13758357773485758923
12032990 46 18410582789876963239
14325111 11 18410856529891672524
15310529 11 16660353784056192796
16714656 1 18411702092697870700
16945 1 18412831286818249135
193761 8 17690562979169282429
20871998 184 18130228284276835550
21040471 1 18339647719954129484
23235685 24 18411978053047382037
23402655 69 18196072363030803509
23552423 10 18044940322840660692
2748010 2 18123474869046879709
29004967 10 18335710454682624721
369184 2 15554726659821860046
5084963 1 18040435481862317996

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
4.14
1.32
0.62
1.33
0.09
0
-0.52
0.35
-0.23
-0.02
0.07
0
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
371.476

>  <PUBCHEM_SHAPE_VOLUME>
103.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
