78378
  -OEChem-04182407473D

 16 15  0     0  0  0  0  0  0999 V2000
   -0.8701    0.0306   -0.0488 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.5250   -0.3999    0.9077 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188   -0.1576    0.3660 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6103    0.0740   -0.1512 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7332   -0.9657   -1.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3768   -0.4295    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740    1.8481   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806   -2.0367   -1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023   -0.8001   -2.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1592   -0.6958   -2.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4168    0.1161    1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2900   -0.1982    0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882   -1.4995    1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490    2.4242    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1217    2.1022   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6424    2.1835   -0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 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
  7 16  1  0  0  0  0
M  CHG  2   3   1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
78378

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 0.64
2 -0.72
3 0.69
4 -0.37
5 -0.08
6 -0.08
7 -0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0001322A00000001

> <PUBCHEM_MMFF94_ENERGY>
1.4025

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18201988924940166466
14128692 85 16300382576437298115
15310529 11 18410860919490725878
16714656 1 18201719556790434773
24536 1 17678995154735559538
29004967 10 18187649140912833939
5943 1 12916472032656927909

> <PUBCHEM_SHAPE_MULTIPOLES>
147.33
2.77
1.33
1.27
1.51
0.28
-0.13
-0.1
0.75
-0.42
-0.67
-0.42
-0.17
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
251.04

> <PUBCHEM_SHAPE_VOLUME>
99

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$