101680
  -OEChem-12171809323D

 29 30  0     1  0  0  0  0  0999 V2000
   -0.8204   -1.3244   -1.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6405    0.7879   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826    1.0965    0.5237 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7961   -1.1275    0.4332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6234   -0.7911   -0.1153 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9949   -0.0609    1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9068    0.7993   -0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8864   -0.7306   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029    1.3759    0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8870    1.4639   -1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6928   -1.4890    0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8694    2.0913    0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9041   -2.1615    0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -0.0739    1.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2665   -0.1016    2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729    1.1308   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785    1.2860   -1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745   -1.0775   -1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600   -1.1374   -0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965    1.0199    1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240    2.4692    0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7174    1.1361    0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479    1.0597   -2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236    1.3196   -1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7016    2.5423   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6025   -2.5783    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6253   -1.2482    1.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005   -1.2400    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103   -1.0703   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  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
  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>
101680

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
29 0.4
5 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>
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>
1

> <PUBCHEM_CONFORMER_ID>
00018D3000000001

> <PUBCHEM_MMFF94_ENERGY>
56.3167

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15445453642141460650
13024252 1 16083377361079060294
137420 1 14380585787547557433
15557651 10 17535783726605409636
16945 1 18193019065445320512
21040471 1 18196649601279640776
21922407 69 16950554493555803080
29004967 10 17976550720936084682
5084963 1 18121766236751931437
528886 8 17764601206023776170
54276843 12 17902811977866638631
68250623 7 18119560749517903498

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.22
1.77
1.36
0.3
0.07
0.08
-0.08
-0.08
-0.62
0.18
-0.14
-0.07
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
463.189

> <PUBCHEM_SHAPE_VOLUME>
130.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$