1615
  -OEChem-06192615443D

 29 30  0     1  0  0  0  0  0999 V2000
    2.6863   -1.6006    0.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6196    0.4403   -0.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1201    0.0651    0.3339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424    0.0357   -0.1658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7600    0.4404    0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290    0.4759    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574   -1.3647   -0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4572   -0.6728    0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7745   -0.5911    0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156    1.6665    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3075    0.5743   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527    1.7223   -0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0573   -0.2511   -0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528   -0.9401   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6344    0.7578   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689   -0.2445    1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0409    1.4279    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0865   -1.6266   -1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5881   -2.1320    0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352   -1.4445   -1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0563   -1.5987    1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3210    1.0001    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011    2.5573   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764    2.6382   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8574    0.3085   -1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0656    0.0253   -0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0999   -1.3230   -0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1810   -1.4766   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6526   -0.9838    0.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1615

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
24
6
17
9
20
10
21
25
16
23
13
8
11
7
12
15
18
22
2
5
3
14
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 0.08
12 -0.15
13 0.27
14 0.56
2 -0.36
21 0.15
22 0.36
23 0.15
24 0.15
3 -0.9
4 0.27
5 0.14
6 -0.14
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
5 1 2 9 11 14 rings
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000064F00000001

> <PUBCHEM_MMFF94_ENERGY>
29.0659

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.601

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 15647595771670095943
11401426 45 18335699464225415016
11471102 20 18333449854449392268
13571099 22 18408888442421338393
13690532 89 18343301453275944063
14115302 16 17988643038513043247
14251717 144 18408323289334388474
14350558 41 17703796902847643854
14576447 43 18341327881079904903
14911166 2 18187372029876116278
14943859 89 13984666953338233721
14993402 34 18341618117758010446
15477762 27 18410013238674534238
15757776 16 18408039593980950618
16945 1 18188505643729027392
18186145 218 17676200291062581241
19422 9 18342178903617613643
200 152 18341612598709191312
20201158 50 18186526496665100114
20645477 70 18411139142839674447
21119208 17 18411136944085177783
21256008 61 18412544323005397864
21267235 1 18340216214684183478
21524375 3 8142082061335522024
21637258 2 16773238379949265526
221490 88 18118974821568855859
22485316 2 18201715176087290647
23402539 116 18272084946551265284
23402655 69 18334011688017362869
23559900 14 17775000224159744240
25 1 17822006493530486067
2748010 2 17757575292753101712
3060560 45 18259980483181469814
4047638 21 14345797149513754212
4072396 5 18041546015003955840
4990 188 17603302661524769659
522135 26 18335136497123610527
7364860 26 18130220587769307104
93112 12 18336826489450475983

> <PUBCHEM_SHAPE_MULTIPOLES>
271.39
7.85
1.51
0.86
6.17
0.18
-0.04
-2.02
1.87
-0.83
0.12
0.26
-0.01
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
570.924

> <PUBCHEM_SHAPE_VOLUME>
154.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
