21183
  -OEChem-04242422303D

 34 37  0     0  0  0  0  0  0999 V2000
   -0.6728   -2.3845   -1.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729   -2.3845    1.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248   -2.0949    1.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228    0.4769   -2.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249   -2.0949   -1.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229    0.4770    2.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460   -1.2745   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460   -1.2745    0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551   -1.2745    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7947    0.0226   -1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552   -1.2745   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947    0.0226    1.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6543   -0.0832    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0379    0.6708   -0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542   -0.0832   -0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0379    0.6707    0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8443    0.3131    0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854    1.8533   -1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8443    0.3131   -0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853    1.8532    1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140    1.5060    0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7905    2.2689   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140    1.5061   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7905    2.2689    0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -2.3633   -1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5058   -2.3633    1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3255   -0.2707    1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068    2.4437   -1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3256   -0.2707   -1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067    2.4436    1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3504    1.8523    0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2541    3.1937   -0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3503    1.8524   -0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2540    3.1938    0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 25  1  0  0  0  0
  2  8  1  0  0  0  0
  2 26  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 27  1  0  0  0  0
 18 22  1  0  0  0  0
 18 28  1  0  0  0  0
 19 23  1  0  0  0  0
 19 29  1  0  0  0  0
 20 24  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  2  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 24  2  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21183

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.68
10 0.42
11 0.42
12 0.42
13 0.09
14 0.09
15 0.09
16 0.09
17 -0.15
18 -0.15
19 -0.15
2 -0.68
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.4
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.57
6 -0.57
7 0.4
8 0.4
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
000052BF00000001

> <PUBCHEM_MMFF94_ENERGY>
67.0593

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.077

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18341341057971010024
10498660 4 18335127679577455261
10863032 1 18413109463297142587
10948715 1 18410573985151451139
1100329 8 16608290486826024004
11578080 2 18122659164542060741
12173636 292 18261949755809121894
12363563 72 9655294881816859504
12633257 1 18187911842571754256
12730499 353 18343027679249474275
12788726 201 16302926897699190914
128993 33 18338503196979680397
13464514 151 18342177717858623400
13965767 371 17169818994929797109
14178342 30 17676775348355224283
14341114 328 16298394568977548020
14713325 29 18051971712801467978
14787075 74 18411695522141927225
16945 1 17846785109064778066
18186145 218 18131633417567021344
18981168 100 18058427950210738520
19862831 5 15913326909548474920
23114952 82 18271532979034876966
231179 274 18341612598851823968
23175994 123 17911526393549026694
23227448 37 18268991062559681036
23419403 2 17910998761095849311
23493267 7 18334855047837608898
23557571 272 18116448100877376667
23559900 14 17315076550259895071
238 59 18052788422133903765
25 1 18272651255580601176
2637199 183 17917996048815716805
427121 178 17822861870484837049
463206 1 11455894662964056573
474 4 18201155434780803881
6287921 2 17836084850766447484
633830 44 18125434220928585637
6442390 28 18333737935286569891
7399639 24 16908888732840063128
7808743 9 18114187475048621908

> <PUBCHEM_SHAPE_MULTIPOLES>
458.69
7.28
2.56
1.54
0
0.37
0
-5.54
0
0
0
0
0.1
1.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1061.087

> <PUBCHEM_SHAPE_VOLUME>
235.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$