642321
  -OEChem-05122405503D

 25 24  0     1  0  0  0  0  0999 V2000
    1.9009   -0.1381    1.3360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9010   -0.5080    0.1629 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2450    0.3143   -0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6774   -0.1276   -0.1092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2827    0.0916   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.9722   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994    0.8141   -0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4676    1.5259    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007   -0.4881    1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1342    0.2967   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415    1.3640   -0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8608   -1.1358   -0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0621   -0.5248    0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542    0.0504   -1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0440   -2.4718    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147   -2.5285    0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9281   -2.0506   -1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882    0.8216   -1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227    0.4938   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809    1.8433   -0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8645    2.2280   -0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051    1.6288    1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5144    1.8248    0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944   -0.8264    1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448    0.7653    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  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
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
642321

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.99
24 0.36
25 0.36
4 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
1 6 hydrophobe
1 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0009CD1100000003

> <PUBCHEM_MMFF94_ENERGY>
1.3664

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17203330069456015366
12932764 1 17346597482421844503
14325111 11 18410860927906483269
14390081 3 18343021111775181520
20711978 78 16153973648059983114
21040471 1 18341611490671016855
23235685 24 18341336617175136733
23552449 1 18127127704578149951
29004967 10 14923944548317098708
5084963 1 17989211434189570725

> <PUBCHEM_SHAPE_MULTIPOLES>
159.66
3.93
1.54
0.91
0.72
0.48
-0.2
-1.69
0.08
-0.95
0.11
0.48
-0.02
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
279.972

> <PUBCHEM_SHAPE_VOLUME>
105.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$