16202547
  -OEChem-12282222213D

 27 28  0     0  0  0  0  0  0999 V2000
   -0.2722    0.7803   -0.4112 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7779   -1.3874   -0.4495 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826    0.3892   -0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5158    0.0088    0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929   -0.0603   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894   -0.4113   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    0.7015    0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894    2.0614   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067    2.0434    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8113   -0.8296    0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0688    0.0306    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -1.3452    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9639   -1.9814   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9941    1.2302   -1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573   -0.4455   -1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    0.8562    0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0744   -0.8117    0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3479    0.4178   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7823   -1.2474   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144    2.8790   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749    2.9055    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3961   -1.6803    1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9642   -0.0061    1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7884   -1.1246    0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9450    0.5597    0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0172   -1.9074    0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9771   -3.0539   -0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16202547

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
6
4
10
3
8
9
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.05
11 -0.15
12 -0.15
13 0.16
2 -0.57
20 0.15
21 0.15
25 0.15
26 0.15
27 0.15
3 0.26
5 0.11
8 -0.3
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 10 hydrophobe
1 2 acceptor
5 1 5 7 8 9 rings
6 2 5 7 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00F73B3300000001

> <PUBCHEM_MMFF94_ENERGY>
14.1899

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.484

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18413385444978896724
11471102 22 18411421721649074609
12032990 46 18339642226960100246
12251169 10 18272651268497151599
12346645 6 18338517563666332661
14251717 144 18411976988191190687
14252887 29 18201442445622186390
15375462 189 18410568479061783227
15501101 241 18335700572131941645
16945 1 18270943705501328276
20201158 50 18334011679337815907
20559304 39 18272657865313938065
20645477 70 18336534002404679911
20708731 107 18261681462108408188
20871998 22 18199755743166300038
21501925 9 18410848850226273369
2748010 2 17982714304375738692
581208 293 18339635750017282669

> <PUBCHEM_SHAPE_MULTIPOLES>
257.57
6.73
2.01
0.81
8.94
0.35
-0.01
-3.12
-1.8
-1.42
-0.02
0.32
-0.03
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
542.716

> <PUBCHEM_SHAPE_VOLUME>
145.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$