3291
  -OEChem-04242418013D

 21 21  0     1  0  0  0  0  0999 V2000
   -0.2044    2.3355   -0.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476   -1.1847   -0.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193    0.7842   -0.1825 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6408   -0.0217    0.2036 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3306   -1.2026    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8236   -0.1142   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2108    1.1937   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271    0.0842    1.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909   -0.5707   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7032   -1.3038   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600   -1.7567   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3073   -1.9007    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4654   -0.1952   -1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4281    0.8007   -0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8717    0.8810    1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5675   -0.8506    2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2985    0.3298    2.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2907    1.4269   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439   -2.2432   -0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326   -1.1765    0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4705   -1.4124   -1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  9  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3291

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
5
1
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
18 0.37
2 -0.57
3 -0.49
4 0.06
5 0.06
7 0.57
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_CONFORMER_ID>
00000CDB00000002

> <PUBCHEM_MMFF94_ENERGY>
20.9518

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13661693208028767385
13024252 1 17314527927948023394
137420 1 14255406538933259141
14128692 85 18129093588403395743
16945 1 18120924014955490501
18185500 45 18343020020890281807
20653085 51 13623822570156691230
21040471 1 17041757067508791701
23552333 60 17986960854204658891
23552423 10 18260831453889459878
241688 4 18411698764103504304
29004967 10 18337386149137234163
5084963 1 18201997686267430554
528886 8 18338504249573390775

> <PUBCHEM_SHAPE_MULTIPOLES>
189.08
3.03
1.7
0.98
0.12
0.72
-0.44
-1.66
0.49
-0.26
0.23
0.47
0.06
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
385.305

> <PUBCHEM_SHAPE_VOLUME>
112.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$