7391
 OpenBabel05082101303D

 31 31  0  0  0  0  0  0  0  0999 V2000
   -2.6149   -0.2855    1.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163    0.0300    0.2499 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8376   -0.0133    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655    1.2645   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166   -1.2616   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795    1.3872   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7469   -1.0764   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957    0.0392   -0.0960 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3894   -1.2361    0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -0.1137   -1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474    1.2657    0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627    0.1022    1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0983    1.2185   -1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832    2.1986   -0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488   -1.9902    0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475   -1.7561   -1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676    1.9944    0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1957    1.9405   -1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7127   -0.8480   -1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2841   -2.0264   -0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5141    0.1312   -0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859   -1.2367    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702   -1.2326    1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0722   -2.1835    0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8902    0.7405   -1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9024   -1.0297   -1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3235   -0.1133   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544    1.4664    1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359    1.1670    0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773    2.1490    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0787   -1.1378    1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 31  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 12  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  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 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  6  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7391

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
31 0.4
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00001CDF00000002

>  <PUBCHEM_MMFF94_ENERGY>
34.6953

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18114466746653861753
12423570 1 13219365706314383110
12524768 44 18272653479993755116
12932764 1 18411982463968206580
15310529 11 17894920611078416828
15775835 57 18412542111012688560
16945 1 18410855477313312319
20082192 1 17918269857286002778
20645464 45 17917705803541771650
21040471 1 18268145366308296700
21524375 3 17686047306769346397
23235687 12 17989481939782903670
23552423 10 18262233425561528684
2748010 2 18337945701687381844
29004967 10 17749387095926113520
3248919 1 17240195543067863975
369184 2 18339911675827662057
5084963 1 18410856525280051203
8030462 33 18187362121085923214

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.12
1.49
1.11
0.03
0.13
0.05
-0.02
-0.61
-0.06
0
-0.22
-0.13
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
431.31

>  <PUBCHEM_SHAPE_VOLUME>
132.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
