6439701
  -OEChem-03121603183D

 14 13  0     0  0  0  0  0  0999 V2000
    3.4607    0.7460   -0.2173 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553   -0.6667    0.3800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4563   -0.1020   -0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1002    0.8903    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1962   -0.6776    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -0.1382   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199   -0.0519    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2479    0.3961   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542   -0.9179   -0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0265    1.2830   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4363    1.7379    0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475    0.4161    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989   -1.5743    0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0877    0.7681   -0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6439701

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.27
13 0.15
14 0.15
2 -0.47
3 0.14
5 -0.29
6 0.02
7 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
1 4 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0062431500000002

> <PUBCHEM_MMFF94_ENERGY>
3.6877

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18410301306289283964
10857977 72 14851608786506308389
12932741 1 15625929988885508115
12932764 1 16917340446404321695
14325111 11 18410855468866003838
14390081 3 18341609338850210072
177051 138 11097855194205412840
20211469 26 11891333179480564665
20651381 32 15913335667197632436
21293036 1 16343701062275275892
29004967 10 15430035426782004711
3248919 1 18411408514529992462
5460574 1 11240000070255180503

> <PUBCHEM_SHAPE_MULTIPOLES>
142.93
5.92
0.94
0.71
1.33
0.11
-0.03
2.15
-0.19
-0.14
0.05
-0.09
0.02
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
254.168

> <PUBCHEM_SHAPE_VOLUME>
93.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
