90350
  -OEChem-04182408223D

 29 30  0     1  0  0  0  0  0999 V2000
   -2.6314   -0.8214   -0.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    0.0013    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404    0.1850   -1.0738 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5242   -1.2338    0.4601 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2768   -1.3758   -1.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9827    0.8537   -0.6514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6977   -0.8271    1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654    0.0411    0.4717 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8408   -0.2481   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401    1.1257    1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    2.2994   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    0.6182   -1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790   -2.0598    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0769   -1.8753   -1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6644   -1.8365   -1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374    0.8720   -1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2159   -1.7493    1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -0.3635    2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448    0.6926    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872   -1.0320   -0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3229    0.6547   -0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3903   -0.5613    0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7184    2.0659    0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4225    1.3095    1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432    0.8832    1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1854    2.7260   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5385    2.9063   -0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8142    2.5098    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244   -1.2657    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  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>
90350

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
29 0.4
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
000160EE00000001

> <PUBCHEM_MMFF94_ENERGY>
54.8193

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18119524332474441789
12423570 1 11932724857101046433
13024252 1 17749385979619653894
137420 1 13323720973012459674
15557651 10 18273215304818764552
16945 1 18260838076692048514
21040471 1 17611470731101144349
21501502 16 18120091684748222510
21922407 69 16371559285478086296
241688 4 18268982262192374706
2748010 2 18266176325703466749
29004967 10 17631739266034161534
369184 2 18060412504675265186
5084963 1 18341895203420523880
528886 8 17489025929476830746
68250623 7 18047466729920646170

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.66
1.72
1.18
0.51
0.69
0.08
-0.21
0.02
-0.42
-0.04
0.05
-0.11
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
459.164

> <PUBCHEM_SHAPE_VOLUME>
128.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$