11468
 OpenBabel05082101303D

 29 29  0  0  1  0  0  0  0  0999 V2000
   -3.2923   -0.2880   -0.3344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9526   -0.0338    0.0979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3374    0.9734   -0.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467    1.2357   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1642   -1.3555    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9293   -0.0106   -0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    0.1281   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252   -1.1770    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244    0.5354    1.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561    1.2001    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0906   -1.2079    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8942    1.9191   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562    0.5921   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300    1.9470    0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758    1.7220   -1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679   -1.9421   -0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276   -1.9709    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444    0.4342   -1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651   -2.0894    0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6006    1.4677    1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5478   -0.1577    2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0361    0.7344    1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709    0.9991    1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    2.1971    0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9491    1.2443    0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465   -1.9797   -0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607   -1.5725    1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807   -1.0890   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745   -0.9588    0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11468

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
2
3
6
5
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
19 0.15
2 0.28
29 0.4
4 0.14
5 0.14
6 -0.28
7 0.14
8 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
00002CCC00000003

>  <PUBCHEM_MMFF94_ENERGY>
18.4324

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334862718406566991
10857977 72 17894354401197429473
12162725 195 17561367274861105112
12932764 1 18407762517140382870
13024252 1 15863786197135075247
14325111 11 18411135835624932276
15310529 11 16056883511331133239
15775835 57 18410294722315000088
16945 1 18186527621751320244
20528008 55 18341324586850291308
20645464 45 18342736338653581422
20711983 171 16988574480268004609
20715346 28 18186804694534219456
23402539 116 17060329700450824149
23552423 10 18040156244822115950
2748010 2 18116429241491045476
29004967 10 17604158085444224816
3248919 1 17418093196037532374
369184 2 18343862225253567949
5084963 1 18410855451606857486
63268167 104 18410294730752044864

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.65
1.44
1
1.13
0.11
-0.26
0.16
-0.6
0.43
0.02
-0.4
-0.28
0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
435.595

>  <PUBCHEM_SHAPE_VOLUME>
132.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
