428
  -OEChem-09232116183D

 15 14  0     0  0  0  0  0  0999 V2000
    2.4584    0.3423    0.0034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699    0.3333   -0.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073    0.3380    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776   -0.5142   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734   -0.4995    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145    0.9933    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051    0.9935   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980   -1.1540   -0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984   -1.1642    0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962   -1.1407    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2938   -1.1583   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623    0.9318   -0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2955   -0.2363   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560    0.9388   -0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583    0.9570    0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  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
M  END
> <PUBCHEM_COMPOUND_CID>
428

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.99
12 0.36
13 0.36
14 0.36
15 0.36
2 -0.99
4 0.27
5 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
1 2 cation
1 2 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
000001AC00000001

> <PUBCHEM_MMFF94_ENERGY>
-7.1541

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9223230745315639297
14390081 3 18273492394491642624
16714656 1 18412545409584469157
20096714 4 18410574015226791208
29004967 10 16443349758129836360
5460574 1 9223232944481339139

> <PUBCHEM_SHAPE_MULTIPOLES>
92.94
3.34
0.76
0.58
0.04
0.06
0
-0.41
0
-0.01
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
153.128

> <PUBCHEM_SHAPE_VOLUME>
62.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$