16054
  -OEChem-05082403503D

 17 18  0     0  0  0  0  0  0999 V2000
   -3.1658   -0.6810   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863    0.8912   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009   -0.6786    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777   -1.3069    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261   -1.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203    1.6331   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7322   -0.3160   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8797   -0.2304    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6282    1.1403    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9778   -2.3697    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434    1.7925   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223   -2.2206   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255    2.7003   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8120   -0.3626   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4575    1.8438    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1595   -1.6536   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16054

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.53
10 -0.15
11 0.15
12 0.27
13 0.15
14 0.15
15 0.15
16 0.15
17 0.45
2 0.03
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.3
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 cation
1 2 donor
5 2 3 4 5 8 rings
6 3 4 6 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
8

> <PUBCHEM_CONFORMER_ID>
00003EB600000001

> <PUBCHEM_MMFF94_ENERGY>
16.2846

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.463

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411407427860796025
12423570 1 17682415649573800948
12897270 3 18410011022328965326
14325111 11 18410855434374357664
16945 1 18410575114764773252
18185500 45 18339641255938606774
193761 8 17690280409049881223
21040471 1 17906453221196885024
23402655 69 18195789801337592261
23552423 10 18188778236359928918
241688 4 18264209119028787888
2748010 2 18338796689269246925
29004967 10 18335706069478824026
369184 2 18410570647967143472
5084963 1 18343582910729829378

> <PUBCHEM_SHAPE_MULTIPOLES>
194.94
3.65
1.55
0.6
0.32
0.24
0
-0.7
0
0.12
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
431.702

> <PUBCHEM_SHAPE_VOLUME>
106.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$