15068
  -OEChem-10241502283D

 21 21  0     0  0  0  0  0  0999 V2000
    1.2922   -2.1193   -0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275   -0.0810    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4789    0.1373    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9049    0.5307    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994    1.0222    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2517   -1.2388    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320   -0.8455    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537   -1.7302    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8338    0.6711    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0584    1.4760   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0645    2.1774   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602    2.0992    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1440   -1.2418    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455   -2.8000    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563    2.3366   -0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684    0.9976   -0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2520    1.8342    1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436    2.6268    0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    2.6258   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417    2.3730   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409   -3.0262   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15068

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.53
10 0.14
11 0.06
12 0.15
13 0.15
14 0.15
2 -0.57
21 0.45
3 0.09
4 -0.14
5 -0.15
6 0.08
7 -0.15
8 -0.15
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 2 acceptor
6 3 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>
9

> <PUBCHEM_CONFORMER_ID>
00003ADC00000001

> <PUBCHEM_MMFF94_ENERGY>
30.0488

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
13380535 21 18337688429078081291
13380535 76 18410288090943777091
14325111 11 18410856606937508640
15775835 57 18334019401625801452
16945 1 18410575058951316903
193761 8 18410856572762471047
19973954 147 18266461090730867956
20653085 51 18338809990798903784
20871998 184 17767132264384551494
21040471 1 18410573993852181505
21501502 16 18409726249028634147
23402655 69 18197201565614444349
23552423 10 18335701688749500886
23559900 14 18271536342991496916
241688 4 17331120490324140771
2748010 2 18266461082056420524
369184 2 18198061576046677209
5084963 1 18130229379508832842
528886 8 18411132498419538569
53812653 166 18341610382558944160

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.83
2.24
0.6
0.06
0.23
0
-1.69
0
-0.2
0
0.04
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
448.238

> <PUBCHEM_SHAPE_VOLUME>
123.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$