3059
  -OEChem-04252402253D

 26 27  0     0  0  0  0  0  0999 V2000
   -1.4539    0.5010   -2.1801 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4044   -0.6384    0.1568 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226    1.3300    0.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8226   -2.5466    0.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4152   -1.2710   -0.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587    0.4773    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    0.1880    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831   -0.5552    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008    1.7893    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497   -0.2756    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693    0.2103   -1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0148   -0.1137    1.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917    1.0363    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673    2.0688    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4358   -0.0690   -1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3813   -0.3929    1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0919   -0.3705    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2985   -1.3679   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235   -1.5721   -0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064    2.6060    0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4762   -0.1355    2.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1975    3.0956    0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9893   -0.0511   -1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8926   -0.6277    2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354    2.2876    0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4678   -3.2763    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  3 25  1  0  0  0  0
  4 18  1  0  0  0  0
  4 26  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  2  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3059

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
5
3
1
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.19
10 0.09
11 0.19
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 0.19
18 0.63
19 0.15
2 -0.19
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.45
26 0.5
3 -0.53
4 -0.65
5 -0.57
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 18 anion
6 6 8 9 10 13 14 rings
6 7 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>
4

> <PUBCHEM_CONFORMER_ID>
00000BF300000002

> <PUBCHEM_MMFF94_ENERGY>
53.1426

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 16153434947597448807
10498660 4 16153696597094714421
11471102 20 18411139160225141952
12236239 1 17489592285518782793
12553582 1 18200026236355038758
12670546 56 17846500331242496753
13140716 1 17981596376012912040
13296908 3 18335415742616798600
13533116 47 18272934942676635043
13538477 17 16988275490736290725
13544592 145 18040155111040414227
14386348 63 17967253117567688995
15219456 202 18187078464271185221
15375462 189 17918272069220683696
16945 1 18341045319888022384
1813 80 17988097586367253516
18186145 218 17894627024420720329
19049666 15 18041548135968784841
19422 9 17775568654053689047
200 152 18201718462027455057
20279233 1 17967533497100860019
20645477 70 18412824672684989238
20871999 31 16950572042697131591
21267235 1 18271816696301260846
22112679 90 17132109152021762016
2255824 54 18272654597139049388
22646028 28 17988924457217511031
23557571 272 17313096458324690612
23559900 14 17095799932693988562
3286 77 18408887334688956719
3323516 105 18259702289712624299
33824 294 18409729590750522130
465052 167 18130795594144217279
474 4 17557691753645640704
5104073 3 18343587321972499081
573450 72 16917351429004754947
6049 1 18040991826034939909
77492 1 17489871569983109609
7970288 3 18199190577237581926
8272917 22 18272379654807485583

> <PUBCHEM_SHAPE_MULTIPOLES>
338.28
8.56
1.74
1.18
2.94
0.09
-0.29
2.66
0.08
-2.53
0.2
1.14
-0.02
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
746.145

> <PUBCHEM_SHAPE_VOLUME>
182.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$