34591
  -OEChem-12282220463D

 22 22  0     0  0  0  0  0  0999 V2000
   -0.7134    1.2129   -0.3260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087   -1.2053    0.2577 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615    0.0278   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    0.0196   -1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498    1.2123    0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3494   -1.2825    0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1576    0.0184   -0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752   -1.1693   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470    1.1769    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5832   -0.0108    0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137    0.1007   -0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344   -0.8385   -1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    0.9100   -1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3820    1.1334    1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824    2.1570    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395    1.2639    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2510   -1.3515    1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929   -1.3587    1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471   -2.1496   -0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244   -2.1336   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4091    2.1363    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5743   -0.0390    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  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
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
34591

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
10 0.16
2 -0.62
20 0.15
21 0.15
22 0.15
4 0.14
7 0.17
8 0.16
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000871F00000001

> <PUBCHEM_MMFF94_ENERGY>
21.8827

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339365278746810353
12423570 1 9356749965783783300
12932764 1 18411986861893398455
15775835 57 18410301284924860272
16945 1 18263084464725511157
19973954 147 18059862752766168872
20645464 45 18060702788350214702
20653085 51 10807667725931798647
21040471 1 18194136135142093221
23552423 10 18114471165879732350
29004967 10 14996285846393338292
369184 2 18412258441444787591
5084963 1 18041285361253099372

> <PUBCHEM_SHAPE_MULTIPOLES>
195.83
3.98
1.45
0.95
0.2
0
0.09
-0.02
-1.05
0.01
-0.23
0.34
-0.02
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
392.467

> <PUBCHEM_SHAPE_VOLUME>
114.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$