23444
  -OEChem-05062417583D

 28 28  0     0  0  0  0  0  0999 V2000
    0.4402   -2.4120    0.4469 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621    1.7419   -0.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691   -0.2817    0.4783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442   -0.1866   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2847   -0.7079   -1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904    1.2274    0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6652   -0.6166   -0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722    1.3154    0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9637    0.7948    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -0.1123   -1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975   -1.1516    0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975    0.3891   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1032   -1.7361   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101   -0.1051   -2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4556    1.9451   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399    1.5642    1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7368   -1.3237    0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4290   -0.9155   -1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0849    2.3581    1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850    0.7488    1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0588    1.4677   -0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280    0.8077    0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404   -1.0865   -1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336    0.5445   -1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7890   -1.2756    1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8982   -0.8196    1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3834   -2.8847    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0982    2.1118    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 27  1  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23444

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
27
23
19
12
13
2
26
11
28
20
10
3
22
8
14
29
16
9
4
25
18
5
17
15
24
6
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
10 0.06
11 0.28
12 0.66
2 -0.65
27 0.4
28 0.5
3 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 12 anion
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00005B9400000001

> <PUBCHEM_MMFF94_ENERGY>
24.0418

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17312823766450156709
12423570 1 13078285024344427427
12491281 212 17703248263862532881
12716758 59 17703515406454112471
12897270 3 17489311896889353181
13024252 1 12757696690632816565
14325111 11 18408323310640504413
15775835 57 18410299085775354709
16945 1 18339090276248962973
18186145 218 18335701667169169732
20653085 51 17916328106766345148
21028194 46 18113621196210072623
23402539 116 18130212848105896767
23552423 10 18340771433822890847
305870 269 18264208019543390690
353137 74 18272087184567005497
369184 2 18260266382021727717
5084963 1 18413103953012467776
528862 383 18116428142127402955
68250623 7 18200883850749798591
7364860 26 17984703311814353871

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
4.05
1.73
1.03
0.45
0.31
0.02
-1.08
0.12
0.12
-0.35
-0.08
0.16
-0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
456.317

> <PUBCHEM_SHAPE_VOLUME>
134.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$