15524432
  -OEChem-04262423113D

 30 31  0     0  0  0  0  0  0999 V2000
   -0.9124   -1.7416   -0.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0440    2.5228    0.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4992   -1.3732    0.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2048   -1.5381   -0.0277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2556    0.5643    0.0615 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8608    1.2472   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6471    0.3136   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1789    0.5135   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    1.0524   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550    0.4524   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7161    0.1543    1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8295    0.2122   -1.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9128   -1.0323   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0767    1.2962    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9347   -0.5233    1.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0479   -0.4656   -1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6005   -0.8333    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3980   -0.8214    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819    1.8903    0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8579    1.9366   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173   -0.2487   -1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287   -0.3761    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961    2.1383   -0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040    0.3893    2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061    0.4927   -2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3646   -0.8103    2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5662   -0.7075   -2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2911   -2.5506   -0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1168    1.1021    0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5491   -1.3612    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3 18  2  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  5 29  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
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15524432

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
9
3
14
8
7
12
11
4
2
5
10
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 0.03
11 -0.15
12 -0.15
13 0.62
14 0.62
15 -0.15
16 -0.15
17 -0.15
18 0.69
2 -0.57
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.37
29 0.37
3 -0.57
30 0.15
4 -0.49
5 -0.49
6 0.14
7 0.14
8 -0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

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

> <PUBCHEM_CONFORMER_ID>
00ECE25000000001

> <PUBCHEM_MMFF94_ENERGY>
46.4452

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.562

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17968099698840811992
11128504 68 17095528409293373564
12107183 9 17612301957886894088
12236239 1 17822010904435486092
12346177 29 18272359880440464524
13167823 11 18259984873033230416
13288520 33 18410294727005612797
13675066 3 17847056684163022228
13760787 5 16732988604793380924
13862211 1 18339640152955308287
14386348 63 17918278641016343270
15042514 8 18267867366688791215
17804303 29 18412263960457001769
17834072 33 17967535683634988748
17844677 252 18341898493650887608
1813 80 17313388894500714678
19489759 90 18343017770459222425
1986462 14 18410012121830368460
20279233 1 17561083601235652724
20281475 54 18114176402849292056
21033648 29 16916490472450271032
21065201 7 18341046329183945688
21267235 1 18408892849131806051
22646028 1 18186518804515900732
2297311 6 18343311365633331885
23175994 123 17275105028623258489
23402539 116 18342450452961963333
23557571 272 18201451250151993869
23559900 14 18341888640663594608
239999 70 18273497880209059542
3004659 81 18260833696437141654
351380 3 18187081763069890762
4214541 1 18410856533975929084
4340502 62 14835856113970608695
465052 167 18261962941374947526
5104073 3 18340772627734395353
559249 180 18261949648503647674
573450 72 18333726892867460520
5924683 9 16916210208701914647
59755656 215 18411418376318203879

> <PUBCHEM_SHAPE_MULTIPOLES>
342.86
13.14
1.67
0.94
3.35
0.29
0.03
-3.79
0.34
-2.1
0.01
1.53
-0.05
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
729.23

> <PUBCHEM_SHAPE_VOLUME>
187.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$