17004
 OpenBabel05082101303D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -1.0223   -2.2051    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7061    0.5678   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2437    0.0608    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630    1.4249   -1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667    1.4189    1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482   -0.5722   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477    1.0047    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154   -1.2876    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0712    0.5642    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082   -1.7281   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515   -0.8021   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1869    1.5537    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509    0.8572   -2.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0077    1.7540   -1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450    2.3290   -1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3471    2.3216    1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0111    1.7492    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587    0.8462    2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7552   -0.1284   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316   -1.1764   -0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7368   -1.1785    0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412    2.0697   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410   -2.7896   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3783   -1.1582   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0897    1.1354    0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    1.8538   -1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9202    2.4465    0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6380   -3.0985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 28  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  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
17004

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 -0.15
11 -0.15
12 0.14
2 0.14
22 0.15
23 0.15
24 0.15
28 0.45
3 -0.14
7 -0.15
8 0.08
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
4 2 4 5 6 hydrophobe
6 3 7 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0000426C00000002

>  <PUBCHEM_MMFF94_ENERGY>
50.485

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18122903389536328582
12423570 1 8059986905689099587
12932764 1 17968665895351262954
13024252 1 14924210677439022569
13380535 21 18338532914327575094
13380535 76 18339076094493967210
14325111 11 18410573985178039264
14614273 12 18263073460940255604
15775835 57 18408609162173104405
16945 1 18338516464149111718
17844478 74 18041574580367126625
21028194 46 18408039632635656228
21040471 1 18410575089264033794
21501502 16 18411982476948339802
2334 1 18410573972298197772
23552423 10 18338517426211411918
23559900 14 18271539633099631828
2748010 2 18336547114274968790
369184 2 18040432161899986489
5084963 1 18409446964284531025
5255222 1 18339635766975748689
528886 8 18196087742263587505
63268167 104 18267582407891515256
8030462 33 17846207822130837817

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
4.13
2.07
0.88
0.95
0.58
0
-1.39
0
0.2
0
-0.54
-0.37
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
499.824

>  <PUBCHEM_SHAPE_VOLUME>
139.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
