7516
  -OEChem-05042421063D

 16 16  0     0  0  0  0  0  0999 V2000
    1.9389    0.5543    0.0966 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898   -0.4127   -0.1308 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594    0.2639    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3707    1.3020   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1253   -1.0617    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7349    1.0145   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388   -1.3492    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1690   -0.3111   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455    2.3392   -0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197   -1.8961    0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4592    1.8227   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5774   -2.3812    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2312   -0.5349   -0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199    1.5260    0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568   -0.1285    0.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919   -0.4425   -1.1294 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 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7516

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.51
10 0.15
11 0.15
12 0.15
13 0.15
14 0.4
15 0.36
16 0.36
2 -0.71
3 0.1
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 2 donor
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00001D5C00000001

> <PUBCHEM_MMFF94_ENERGY>
26.3594

> <PUBCHEM_FEATURE_SELFOVERLAP>
16.756

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18409730664091237301
21040471 1 18338231544756459169
23552423 10 18187928429941179166
29004967 10 16272214093402744316
369184 2 14908179737702568902
5084963 1 18341894099455744729

> <PUBCHEM_SHAPE_MULTIPOLES>
154.67
3.09
1.42
0.6
1.88
0.04
0
0.16
0.12
-0.44
-0.01
-0.05
0
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
316.309

> <PUBCHEM_SHAPE_VOLUME>
89.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$