15567523
  -OEChem-04242409523D

 11 10  0     0  0  0  0  0  0999 V2000
   -1.0769    0.5096   -0.0092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4045   -0.0148    0.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.6094   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436   -0.1344    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3813    0.2490    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040   -1.2450    0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2989   -1.2337   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374    1.0801    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5842   -0.4536    0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0640    0.7592   -0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904    0.5894    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  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  3  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15567523

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.63
10 0.36
11 0.18
2 -0.72
3 0.47
4 -0.2
5 -0.18
8 0.36
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 2 donor
1 5 hydrophobe

> <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>
00ED8AA300000001

> <PUBCHEM_MMFF94_ENERGY>
1.7139

> <PUBCHEM_FEATURE_SELFOVERLAP>
16.545

> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18343298171504393544
16714656 1 18272370888314958903
20096714 4 18409729586318255008
5460574 1 9295290542719269346

> <PUBCHEM_SHAPE_MULTIPOLES>
92.94
3.31
0.72
0.58
0.45
0.04
0
-0.41
0.01
-0.01
0
-0.07
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
159.43

> <PUBCHEM_SHAPE_VOLUME>
62

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
