7479
  -OEChem-04192417543D

 22 22  0     0  0  0  0  0  0999 V2000
   -3.9387   -0.5953    0.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894   -0.1013    0.0089 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833    0.0069   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813    1.2493   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945   -1.1284    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066    1.0076    0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354   -1.3279   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981    0.2212   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094    1.3564   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963   -1.0212    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480    0.3327   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0661    2.1506   -0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309   -2.1086    0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4073    1.7611   -0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3156    0.6730    0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852    1.4784    1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629   -1.7412   -1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1067   -2.0772    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878   -1.1538   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3632    2.3312   -0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6935   -1.9169    0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5395    1.3519   -0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7479

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.15
11 0.42
12 0.15
13 0.15
2 -0.84
20 0.15
21 0.15
22 0.06
3 0.1
4 -0.15
5 -0.15
6 0.37
7 0.37
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 cation
6 3 4 5 8 9 10 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>
00001D3700000001

> <PUBCHEM_MMFF94_ENERGY>
42.0492

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18342460343844202383
11062470 55 17489871556976771481
12032990 46 18408329873582667211
14325111 11 18411136918004280457
16945 1 17748831799641304409
19026448 5 16774077371334193749
193761 8 17615973647944551273
20201158 50 18412546500843915250
20645477 70 18272083851603922927
21293036 1 18259705609569077389
23235685 24 18409160034720557401
23402539 116 18341319037694490422
23402655 69 18192972852652712293
23552423 10 18187368718551419550
2748010 2 18264202504736856572
3248919 1 14996285773310406776
369184 2 18130784551366223192
5084963 1 18338238163364307368

> <PUBCHEM_SHAPE_MULTIPOLES>
215.52
5.65
1.45
0.65
0.85
0.04
0
-0.59
-0.16
-0.51
0.04
-0.12
0.01
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
441.998

> <PUBCHEM_SHAPE_VOLUME>
125.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$