403
  -OEChem-09032119533D

 15 15  0     0  0  0  0  0  0999 V2000
   -2.7620   -0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991   -0.0001   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887    0.0002    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915   -1.2079    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6911    1.2082    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010   -0.0001   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034   -1.2080   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7038    1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   -2.1557    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    2.1561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2349   -2.1559   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2417    2.1521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3050   -0.8758    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055    0.8753    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0771   -0.9205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
403

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.53
10 0.15
11 0.15
12 0.15
13 0.4
14 0.4
15 0.45
2 -0.9
3 0.1
4 -0.15
5 -0.15
6 0.08
7 -0.15
8 -0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_CONFORMER_ID>
0000019300000001

> <PUBCHEM_MMFF94_ENERGY>
28.1291

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410858763163727814
18185500 45 18410852183084049671
20096714 4 18338799017194314155
21040471 1 18338516459875204451
23235685 24 18410852170183304000
23402655 69 18195226842820668589
23552423 10 18045228145837368814
29004967 10 18261399935618171313
5084963 1 18343864419971378272

> <PUBCHEM_SHAPE_MULTIPOLES>
153.79
2.9
1.38
0.59
0.1
0
0
0
0
-0.01
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
319.66

> <PUBCHEM_SHAPE_VOLUME>
88.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$