7515
  -OEChem-10191919513D

 17 17  0     0  0  0  0  0  0999 V2000
    1.9345    0.5129   -0.2122 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536    0.2440   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556    1.2959    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0972   -1.0740   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213    1.0298    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2684   -1.3401   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777   -0.2883    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378   -0.3802    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132    2.3276    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7789   -1.9143   -0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922    1.4880   -0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294    1.8488    0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243   -2.3662   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411   -0.4955    0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489   -0.6634    1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164    0.1093    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0059   -1.2841   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7515

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.87
10 0.15
11 0.4
12 0.15
13 0.15
14 0.15
2 0.1
3 -0.15
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 0.37
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
6 2 3 4 5 6 7 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>
00001D5B00000001

> <PUBCHEM_MMFF94_ENERGY>
29.6241

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18341884246911466248
14325111 11 18411138004857801192
16714656 1 18411139138444207333
18185500 45 18263644141803134966
20645464 45 17918266559152007266
20871998 184 18129946805005151054
21040471 1 18267591216864274965
23552423 10 18187648071655907046
29004967 10 18339087093498816154
369184 2 15985100808185316778
5084963 1 18410855460165195600

> <PUBCHEM_SHAPE_MULTIPOLES>
159.66
3.34
1.4
0.63
2.19
0.05
-0.01
0.18
-0.29
-0.49
0.01
0.01
0.01
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
323.917

> <PUBCHEM_SHAPE_VOLUME>
93.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$