14639240
  -OEChem-12292206213D

 21 21  0     0  0  0  0  0  0999 V2000
    0.4559    0.8731   -0.2738 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187   -0.5546    0.2726 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894    1.7707    0.1114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584   -0.0157   -0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078    0.1955    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3059   -0.2304   -0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0663    0.4413    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1433   -1.5084   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848   -1.6121    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464    0.6406    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    0.8609   -1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1364   -0.8671   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389   -0.6814    1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2276    1.0498    1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1741    1.3344   -0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4874   -0.4107   -0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6564    0.5893    1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949   -2.3803   -0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402   -2.5777    0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2057    2.6897   -0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664    1.6471    0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14639240

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.62
10 0.72
18 0.15
19 0.15
2 -0.62
20 0.4
21 0.4
3 -0.9
4 0.14
6 0.17
8 -0.15
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 donor
1 7 hydrophobe
4 1 2 3 10 cation
6 1 2 6 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>
6

> <PUBCHEM_CONFORMER_ID>
00DF608800000001

> <PUBCHEM_MMFF94_ENERGY>
20.232

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18261112971863231765
10857977 72 17022906752747251943
12932764 1 17895189970332459911
14325111 11 18411701015051398045
15775835 57 18201721790421608369
16945 1 18337943498458784222
170605 34 18272938245110580173
20871998 22 17910394978999283734
21040471 1 18265611177122383310
23235685 24 18337105760724062728
29004967 10 18114744828332127835

> <PUBCHEM_SHAPE_MULTIPOLES>
190.85
5.01
1.53
0.71
4.82
0.08
-0.02
-1.47
0.81
-1.35
0.05
0.2
0.02
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
383.014

> <PUBCHEM_SHAPE_VOLUME>
108

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$