55918
  -OEChem-10091913153D

 30 32  0     0  0  0  0  0  0999 V2000
    6.1850    0.0828    0.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768    0.0341    0.0233 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    1.0475   -0.4941 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1641    1.0190   -0.5222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5785   -0.6967   -0.1101 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006   -1.3062    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1779   -0.0233   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2192   -0.9721    0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6892   -0.0086   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    0.0198   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0222   -1.1727   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165    1.1698    0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9557    0.0639    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165   -1.1586   -0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779    1.1841    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2769    1.1100    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3112   -1.0271   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5640    0.6344    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061   -1.9321    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0668   -1.8553   -0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374   -1.8715    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599   -0.5634    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796   -2.0994   -0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5564    2.0855    0.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182   -2.0927   -0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489    2.1286    0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5892    1.8040   -1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9179    2.1000    0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9800   -2.0233   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4810    1.1828    0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  5 17  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55918

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 -0.02
11 -0.15
12 -0.15
13 0.57
14 -0.15
15 -0.15
16 -0.3
17 0.04
18 0.08
2 0.33
23 0.15
24 0.15
25 0.15
26 0.15
27 0.37
28 0.15
29 0.15
3 -0.51
30 0.15
4 -0.37
5 -0.57
6 0.06
7 0.3
8 0.06
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 3 acceptor
1 4 donor
3 2 5 17 cation
5 2 5 16 17 18 rings
6 3 4 6 7 8 13 rings
6 9 10 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000DA6E00000001

> <PUBCHEM_MMFF94_ENERGY>
52.4165

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18260267452069789170
10968037 39 18409168826708412484
11287383 113 16660650682133934313
11401426 45 18272931618218635509
12107183 9 17615685133469022441
12236239 1 18408603660810316258
13167823 11 18335417967584204155
13288520 33 18342738538061906927
13533116 47 17676480602309176066
13760787 5 18335696157053027111
13862211 1 18342453759796689127
14123238 8 18187364328651601430
14251764 18 18412267238249947017
15196674 1 18340487768344235295
15788980 27 17748827406295936021
17834072 33 18408885161097985719
17834076 25 18272369771961091418
19489759 90 16559033775062116395
200 152 18410572881360745409
20645477 70 18187080603592550002
21267235 1 18409736136533810534
23402539 116 18202277013718107101
23536379 177 17967249776188718609
23559900 14 18343014540665149080
26918003 58 17821450170431884736
300161 21 18410287012643001355
3004659 81 18335704923397769590
34797466 226 16773521069726805312
3545911 37 18410856560262392262
4214541 1 18410011027104214269
42788 4 18410856563934763364
4340502 62 17167584886091464650
4463277 17 18413107264289821792
474 4 17677902412562259364
474229 33 18413671314034569223
5104073 3 18410293652757387401
5374978 207 18412538808641826048
537710 114 18413673517178595240
542803 24 18410855460138711310
59755656 215 18131359570737338438
7495541 125 18201435925750847265

> <PUBCHEM_SHAPE_MULTIPOLES>
344.64
13.21
1.36
0.7
0.61
0.05
-0.04
-0.26
-0.75
-0.2
0
0.22
0.02
-0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
756.513

> <PUBCHEM_SHAPE_VOLUME>
186.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$