24699535
  -OEChem-04252402563D

 37 38  0     0  0  0  0  0  0999 V2000
   -5.2994   -0.8647    0.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413   -2.3214   -0.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665    3.5884   -0.3838 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6449   -0.3166   -0.0488 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1527    2.2377   -0.6839 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9934   -0.7497   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382    0.1615    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7705   -0.3502   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689   -2.1105   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3585   -0.2881    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5169   -1.0875   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7856    1.5901    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892   -2.5602   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481   -0.9688    0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6339   -1.6490    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7948    0.9758   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1502   -0.2614    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9970    1.6830   -0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1747    1.0645   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2536    2.3102    1.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4925   -0.0832    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320    0.6813    0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230   -2.8815   -0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1842    0.4097    0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9439   -2.0002    0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8053   -3.6196   -0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6620   -1.9991    0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132    1.4879   -1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0172    2.7128   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0729    1.6713   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9911    3.0727    1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    2.7804    2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7089    1.6077    2.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3076   -0.7196    0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7462    0.2132   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4340    0.7748    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921    3.9001   -1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3 37  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24699535

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
29
39
16
35
47
19
6
45
36
46
18
12
37
23
14
40
21
15
34
27
31
11
38
30
5
48
42
17
13
25
10
28
44
3
24
26
32
1
22
41
7
33
8
9
20
43
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 -0.15
11 0.54
12 0.3
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.57
20 0.06
21 0.28
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.34
30 0.15
37 0.4
4 -0.55
5 -0.51
6 0.12
7 0.09
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 anion
1 4 donor
1 5 acceptor
6 6 7 9 10 13 15 rings
6 8 14 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0178E28F00000002

> <PUBCHEM_MMFF94_ENERGY>
82.7451

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17531253824635144659
11045977 3 18114187445300004579
12166972 35 18202003209326198920
12403259 226 18261951838979179861
12403259 415 18334571322329949733
12507557 5 18340202994869428289
12507560 40 18408319973661795181
12616971 3 17917706903544107647
12925494 130 18196086647886619681
13140716 1 18267858566200074930
13402501 40 18335138652812175350
13533116 47 18342460352661068361
13583140 156 17387103478020449683
138480 1 18409448098520686756
14178342 30 18051393361280127898
14341114 176 18411705365600178283
14790565 3 18048036556882229820
14866123 147 16756348536711281666
15196674 1 18337108977601878525
15420108 30 17842533388485552018
1601671 61 18412823578280380590
17844677 252 18340494383137138225
18785283 64 18335699494475094628
20681677 76 18261947471297990253
21033648 29 17968643961333376669
21065198 57 18409730651586377427
21133410 127 17824255119338324589
21267235 1 18339648828615263838
221357 26 18337391547789780047
23557571 272 17603866655382084669
23558518 356 18049429642034860802
23559900 14 18334572430473508499
350125 39 18411141337456913373
351380 180 18407759222900583771
3545911 37 18412263939024233378
4214541 1 18337110060371356967
474 4 18264767834323699280
508706 21 17751343011649510037
5104073 3 18337110073361676769
5281201 14 18409168787900745661
5895379 119 14979417087703004944
7364860 26 18342453764376259050
7495541 125 18334298643166744626
9709674 26 18334859458627051395

> <PUBCHEM_SHAPE_MULTIPOLES>
404.6
11.69
2.98
0.83
12.89
1.6
-0.14
-1.74
-2.26
-3.65
0.13
-0.08
0.36
0.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
862.534

> <PUBCHEM_SHAPE_VOLUME>
225.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$