56337394
  -OEChem-05062401103D

 43 45  0     0  0  0  0  0  0999 V2000
    3.7413   -1.7116   -0.4235 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1639   -0.1313   -0.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5359   -2.3585    0.1664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0268    2.3912   -0.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087    0.7566    0.2471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378    0.3090    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8095    0.0134   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927   -1.1108    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404    1.2854   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6070   -0.9630    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8545    1.4331   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4261    0.4654    0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1566   -0.7619   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7772    0.5368    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725   -0.3510   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684   -0.5056   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8694   -0.1088    1.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5055   -1.1388   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7856    1.4900    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4834   -0.1764   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1304    1.1215    0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3499   -0.2680    0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304   -3.0428   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3376    2.8260   -1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0038   -1.8591    0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4212    2.4297   -0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7728    1.4619    0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0048   -1.4876   -0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5217   -0.9275    1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6890    0.8422    1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7886   -2.1503   -0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5210    2.5068    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5335   -0.4474   -0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9048    1.8567    0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9228   -0.2554    1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5461   -1.2097    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7109    0.5374    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1755   -4.0181   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7727   -3.1987   -1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4117   -2.4821   -1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9751    3.7115   -1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8807    2.0468   -2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4241    3.0947   -2.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 16  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  2  0  0  0  0
 15 16  1  0  0  0  0
 16 28  1  0  0  0  0
 17 22  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56337394

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.08
10 -0.15
11 -0.15
12 -0.18
13 0.04
14 0.23
15 0.33
16 -0.11
17 0.28
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 -0.15
23 0.28
24 0.28
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.36
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.36
5 -0.57
6 0.03
7 0.08
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 1 5 13 14 15 rings
6 13 14 18 19 20 21 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
1

> <PUBCHEM_CONFORMER_ID>
035BA3F200000001

> <PUBCHEM_MMFF94_ENERGY>
90.1357

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.603

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18333733541824955552
10411042 1 18048879886706275947
10595046 47 18409165550175931726
10835480 77 18341605989351186752
11315181 36 17418094343083970347
11524674 6 16702304576762794063
11719270 70 18201996587552842670
12166972 35 18261116283647702524
12236239 1 17458625579767342408
12516196 113 17989205954017205080
12616971 3 17603873350645456702
13073987 5 18041277660376750930
14251764 18 18060702805762309395
14251764 46 16805325504654232954
14341114 176 18413393129145037072
14933364 13 18412547609151245016
15042514 8 18264213672670353451
15183329 4 18410287004390995346
17844677 252 18411143528428765736
18608769 82 18335143137212330587
19489759 90 18259703402177485208
20281389 69 18408885131608494080
21033648 29 17987785424096957576
21236236 1 18343300409282834943
21267235 1 18333739017649703889
21709351 56 18408316709887642156
220451 1 14908177521626220540
23035841 295 18412826893219907162
23402539 116 18334853948415878854
23559900 14 18271235131463797832
23569943 247 13109871275150309188
335352 9 18412261753740214445
34797466 226 18060426815748966844
3545911 37 18413389826257066808
4073 2 18187369865719463034
4214541 1 18411136922541892852
4325135 7 18409450301938343804
5104073 3 18189055300236253384
5283173 99 18336542720924871144
59755656 520 16950001456418998355
6327066 14 17898278412981250565
67856867 119 18263084486617605476

> <PUBCHEM_SHAPE_MULTIPOLES>
475.17
20.9
2.4
0.89
15.82
0.2
0.12
-1.34
-2.67
-2.99
0.95
-1.07
-0.13
1.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
1007.139

> <PUBCHEM_SHAPE_VOLUME>
268.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$