21631093
  -OEChem-12282219503D

 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
    0.8693    2.0914    0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9044   -2.1613    0.7711 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   -0.1020    2.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729    1.1306   -0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    1.2862   -1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755   -1.0772   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8599   -1.1374   -0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938    1.0238    1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6267    2.4695    0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7174    1.1324    0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9210    1.3088   -1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7108    2.5438   -1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428    1.0643   -2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6977   -1.2532    0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935   -2.5790    0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388   -1.2324    1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964   -2.2704   -1.3992 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>
21631093

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <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>
3

> <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>
014A107500000001

> <PUBCHEM_MMFF94_ENERGY>
56.281

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13410499906875947130
13024252 1 16083377361079060294
137420 1 14380585787547563929
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

$$$$