9456
  -OEChem-12282222253D

 22 22  0     0  0  0  0  0  0999 V2000
    1.0921   -0.5573   -0.0822 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3181    0.1876   -0.4652 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419    1.4682    0.8875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2812   -0.2363   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060    1.0357   -0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147   -1.1910    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858   -1.9928   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982    0.4077    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0641    1.3532   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5728   -0.8735    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974    0.3986   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    1.7935   -0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9396   -2.1882    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176   -2.5169    0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319   -2.1775   -0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7892   -2.4538   -1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959    2.3412   -0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001   -1.6148    0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0549    0.6455   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4516   -0.5345   -1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0894    0.8325   -0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190    2.0001    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  8  2  0  0  0  0
  3 22  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9456

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
8
1
5
6
7
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.52
10 -0.15
11 -0.15
12 0.15
13 0.15
17 0.15
18 0.15
19 0.15
2 -0.85
20 0.4
21 0.4
22 0.4
3 -0.85
4 0.1
5 -0.15
6 -0.15
7 0.37
8 0.55
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 donor
1 3 donor
4 1 2 3 8 cation
6 4 5 6 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000024F000000003

> <PUBCHEM_MMFF94_ENERGY>
47.7926

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.345

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409726240243663692
10857977 72 18187644764562737729
12524768 44 18336264548693218855
12897270 3 18411417323518173805
12932764 1 18273213105742819871
13380535 21 18337404737724146603
13380535 76 18408318865333769098
14325111 11 18408323263416807244
14390081 3 18413103965881422049
15219456 202 18338519638130118943
15775835 57 18411142419783397195
16945 1 18410291440991653873
19973954 147 18338798897035534593
20201158 50 18411980239122477659
20645464 45 18412263926144463311
20871998 184 18266467688038225879
21028194 46 18409729577649218664
21040471 1 18261673679706470551
21501502 16 18337389323091841499
23235685 24 18333446547324645940
23552423 10 18041846103751897835
2748010 2 18262238807456360847
369184 2 18260823787462325323
5084963 1 18271813483317316968
53812653 166 18411982446719876176
6333449 129 18409727378784173255
7364860 26 18268145357998449930

> <PUBCHEM_SHAPE_MULTIPOLES>
211.43
4.5
1.69
0.73
0.7
0.35
-0.04
-0.62
0.04
0.18
-0.02
0.08
-0.1
0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
434.146

> <PUBCHEM_SHAPE_VOLUME>
119.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$