8479
  -OEChem-04192419223D

 18 18  0     0  0  0  0  0  0999 V2000
    2.1338   -0.0025    0.0889 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006    0.0043   -1.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5711    1.2595    0.6676 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426   -1.2691    0.6763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8109    0.0032   -0.0460 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883   -0.0007    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3078    1.2080    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3101   -1.2079    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4008    0.0022   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023    1.2095    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7046   -1.2065   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2153    2.1601    0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102   -2.1615    0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2335    2.1579   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375   -2.1538   -0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3162    0.8791   -0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3175   -0.8718   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3194    0.7926   -1.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  2 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8479

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 1.49
10 -0.15
11 -0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.4
17 0.4
18 0.5
2 -0.68
3 -0.65
4 -0.65
5 -0.9
6 -0.01
7 -0.15
8 -0.15
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
4 1 2 3 4 anion
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0000211F00000001

> <PUBCHEM_MMFF94_ENERGY>
27.6872

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.577

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18338228375117963817
12032990 46 18411426128681425331
12524768 44 18273217529474608852
12897270 3 18412267237384848598
12932764 1 18410576188506597269
14325111 11 18410852149019755929
15310529 11 16732982033276912917
15775835 57 18408044009122811472
16945 1 18409731768119358945
18186145 218 18272371945209560769
20201158 50 18060704978836393718
20645464 45 18131062762178260608
20645476 183 17895207639458878103
21040471 1 18337392630110982476
23402655 69 18195507218491479797
23552423 10 18189618430541409669
2748010 2 18122905597286661823
3248919 1 17131832066517185731
369184 2 18411693292410088563
5084963 1 17822571594988092324
7364860 26 18341891875338009562
8030462 33 18261397736642420838

> <PUBCHEM_SHAPE_MULTIPOLES>
207.64
4.8
1.4
0.81
0.72
0
-0.19
-0.01
-0.12
-0.05
0.16
-0.57
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
420.097

> <PUBCHEM_SHAPE_VOLUME>
121.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$