59824267
 OpenBabel05082101323D

 26 27  0  0  1  0  0  0  0  0999 V2000
   -0.7981   -1.3189   -0.4625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782   -1.3035    0.6920 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -0.3116   -0.9964 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4839   -0.3117   -0.0941 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5043   -0.8035   -1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1344    0.8091   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5477    0.7757    0.4170 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2891    1.1946    0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8594    1.5308    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027   -0.7109    0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570   -1.1476    1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971    1.5973   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3340   -0.0525   -1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5058   -0.4569   -0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5363   -1.8964   -1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8699   -0.4090   -2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222    1.0348    1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    1.7869   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152    1.4910    1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532    2.2943    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661   -2.2022    0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778   -0.8107    1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -1.0883    1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808    1.2865   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2413    2.6612   -0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5271    1.4807   -0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  6  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  6  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  1  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
59824267

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
11
12
9
7
4
6
3
5
8
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 0.66
2 -0.57
20 0.15
3 0.42
6 -0.28
7 0.2
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0390D88B0000000B

>  <PUBCHEM_MMFF94_ENERGY>
16.093

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.354

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18272934920568620122
12138202 97 18335696096907771253
12423570 1 18058455485240655316
12524768 44 18200879474156804108
12932764 1 18113912523826143853
15775835 57 18115031800914443696
16945 1 18060700610606636332
17990270 104 18343589533722335052
18511873 20 17752199483556107536
20653091 64 18335145323154972264
20715346 28 18131632270594215508
21501502 16 18410855477603722469
23402539 116 18192976159308037981
23552423 10 18187369877749503820
241688 4 16977318535195476232
2748010 2 18272658917401324364
369184 2 18333728005152999353
5084963 1 17418378003750745574

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
3.91
1.7
1.04
0.41
0.21
0.06
-0.23
-0.65
0.35
-0.16
-0.31
-0.25
0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
492.819

>  <PUBCHEM_SHAPE_VOLUME>
134.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
