NMPC 116-1-pentanol, 4-amino (13107682)
  -OEChem-10102316133D

 23 22  0     0  0  0  0  0  0999 V2000
    3.5668    0.3299    0.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488    0.5514    1.3658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.0115    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499   -0.6685   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    0.2309    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508    1.1445   -1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317   -1.0457   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708   -0.5540   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026   -1.0948   -1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0251   -1.5202    0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740    1.0576   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489    0.6938    1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9467    1.9698   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614    1.5617   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259    0.7825   -2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971   -1.4808   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237   -1.8666    0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5304   -0.6141   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514   -0.2000    2.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790    0.9445    1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5492   -0.9931   -1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326   -1.3523    0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3783   -0.1962   -0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13107682

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
19 0.36
2 -0.99
20 0.36
23 0.4
3 0.27
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00C801E200000001

> <PUBCHEM_MMFF94_ENERGY>
3.1043

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18261398806363675018
14325111 11 18408601444538795206
14390081 3 18113330882412342916
24536 1 17774719745156639967
29004967 10 16845577521366547694
3248919 1 17774718667436392302
369184 2 18334856095472096411
5084963 1 18410855490266824874
5460574 1 8502658108098675902

> <PUBCHEM_SHAPE_MULTIPOLES>
153.79
4.54
1.07
0.92
3.97
0.12
0.25
-0.19
-0.12
-0.6
-0.22
-0.47
0.13
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
274.069

> <PUBCHEM_SHAPE_VOLUME>
101.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
