5425492
  -OEChem-04262418053D

 24 25  0     0  0  0  0  0  0999 V2000
   -2.8803    0.1565    1.4218 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5253   -0.8522    0.0406 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5547   -1.4350   -0.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618    2.9075   -0.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730   -1.1778    0.0030 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6779    1.0226    0.0068 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3036    0.7694   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414   -0.7123   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4641    1.6847   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9255    1.3057   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164   -0.3468    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387    0.5481   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867   -2.6305    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8185    0.0713   -1.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9891   -0.6405   -0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1434   -0.6708    0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0546    2.3856   -0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5040    1.6149    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379   -2.9109    0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629   -2.9189   -0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414   -3.1795    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083    0.2150   -2.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6827   -1.1070   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9374   -1.1394    1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 12 14  2  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5425492

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.08
10 -0.11
11 0.5
12 -0.01
13 0.3
14 -0.15
15 -0.15
16 -0.11
17 0.15
18 0.37
2 -0.38
22 0.15
23 0.15
24 0.15
3 -0.57
4 -0.57
5 -0.42
6 -0.49
7 0.03
8 0.62
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
5 1 12 14 15 16 rings
6 5 6 7 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0052C95400000001

> <PUBCHEM_MMFF94_ENERGY>
45.662

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410572916047570278
11132069 177 18339913887878439258
11471102 20 18410007766801874693
11543360 7 15719407134921901694
11578080 2 17415525845399402761
11615757 297 18342177782330475587
11680986 33 18265334100128945344
11806522 49 18411134740524400782
12032990 46 18338519642878643422
12236239 1 17775003505667712863
12553582 1 18339645542384734766
13140716 1 18267303325311925954
13690532 89 18410571782133947638
13862211 1 18410288082797252978
14251717 144 18411416232570249790
14252887 29 17988648454514471326
15196674 1 18410573951219091132
15219456 202 18186799223115311861
15309172 13 18343304755990003543
15375462 189 18202283597876636987
15536298 74 18201435917408832144
16945 1 18410293618308003332
19422 9 17988927824983327301
200 152 18272644654352874391
20201158 50 18333450932670929971
20645477 70 18335128839175848957
20671657 1 18269278035273859028
20871998 22 18198912413684852638
21267235 1 18412271622578548022
21639500 275 18339354296505151373
22112679 90 17418379120927727633
221490 88 18263367060662676027
2255824 54 18340209703666730676
2334 1 17906171007448700838
23402539 116 18270393889589533654
23419403 2 14714732731310959641
23559900 14 16950277420846633192
2748010 2 18123462783267436540
3286 77 18335140925061085901
7364860 26 18270115841844030176
77492 1 17775571970206317337
81228 2 17546159701788238264
8809292 202 18113906004171563347

> <PUBCHEM_SHAPE_MULTIPOLES>
315.27
7.45
2.17
0.91
0.43
0.46
-0.1
-2.55
-0.17
-1.75
0.02
0.94
-0.04
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
654.119

> <PUBCHEM_SHAPE_VOLUME>
182.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$