NMPC 148-2, 5-Dithia-3, 6-Diazabicyclo [2.2.1] Heptane (3527810)
  -OEChem-10102316263D

 17 18  0     1  0  0  0  0  0999 V2000
    1.2899   -0.6359   -0.4729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898    0.6361   -0.4726 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185   -1.0835    0.3179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1185    1.0833    0.3185 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0001   -0.0004    1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327    0.8377   -0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1328   -0.8373   -0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192   -2.1033    0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2192    2.1030    0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901    0.0978    2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897   -0.0989    2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0370    1.1988   -1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0127    1.3058   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374   -1.1981   -1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128   -1.3055   -0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495   -1.0268   -1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2493    1.0273   -1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3527810

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.9
16 0.36
17 0.36
2 -0.9
3 0.27
4 0.27
6 0.27
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
1 2 cation
1 2 donor
7 1 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0035D48200000001

> <PUBCHEM_MMFF94_ENERGY>
18.5747

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 15736589945810190544
21040471 1 18267565971225850709
29004967 10 17907031920616013395
5943 1 11330951221059262331

> <PUBCHEM_SHAPE_MULTIPOLES>
134.09
1.4
1.24
1.05
0
0
-0.32
0
0.41
0
0.05
0
0
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
281.948

> <PUBCHEM_SHAPE_VOLUME>
80.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
