441782
  -OEChem-03252317433D

 35 37  0     0  0  0  0  0  0999 V2000
    0.0939   -1.3761   -0.2027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291   -2.0635   -0.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4999    0.0592    0.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8786   -0.8231   -0.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5592    2.6410    0.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643    1.8959   -0.0890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056    0.8159    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0116    0.6845   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169   -0.4739   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624   -0.6761   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761   -0.7813   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096    1.8836    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1072    1.5666   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1547    0.2954    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370   -1.2279   -0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6826    1.6053    0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4012    1.0408   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6096   -0.3323   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2927   -2.9878    0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0797   -0.5648   -0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5402   -1.1814    0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516    2.9058    0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    2.6348    0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845   -2.2958   -0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4623    2.2789    0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2398   -2.5200    1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3210   -3.4081    0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0183   -3.8050    0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1366    2.8053    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5194   -0.3540   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0925   -0.1696   -1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1561   -1.6439   -0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9968   -1.9819    1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6381   -0.3130    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5409   -1.5439    0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 14  1  0  0  0  0
  3 20  1  0  0  0  0
  4 18  1  0  0  0  0
  4 21  1  0  0  0  0
  5 16  1  0  0  0  0
  5 25  1  0  0  0  0
  6 17  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  2  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 15 18  1  0  0  0  0
 15 24  1  0  0  0  0
 17 18  2  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441782

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.28
10 0.14
11 0.08
12 -0.15
13 -0.15
14 0.08
15 -0.15
16 0.08
17 0.08
18 0.08
19 0.28
2 -0.36
20 0.28
21 0.28
22 0.15
23 0.15
24 0.15
25 0.45
29 0.45
3 -0.36
4 -0.36
5 -0.53
6 -0.53
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0006BDB600000001

> <PUBCHEM_MMFF94_ENERGY>
78.306

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.879

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18059292166413474009
10608611 8 18413389834631080792
10616163 171 18411704300596586110
10906281 52 18199769036733503309
10967382 1 18411422791006279831
11405975 8 18407761447809571010
11578080 2 16843870083014518931
12107183 9 17832703470379487330
12236239 1 17894631435404796326
12403260 363 18412259527987487772
13140716 1 18339648935340099826
13862211 1 18411976953446369399
14115302 16 18187370977704042247
15042514 8 18337396058197096003
15196674 1 18412265021356251804
15442244 35 18338518513191422786
15536298 74 18342459253265556460
16945 1 18337965579339216485
17349148 13 18412257324653089996
17492 89 18337394949963814114
17802600 8 18413105048139463988
17804303 29 18411985732697067508
1813 80 17096093464097658054
200 152 17917990581306135037
20645477 70 18202285797147988086
21029758 11 18271803545285688185
21267235 1 18411709772152390350
221490 88 18337962310821475666
23402539 116 18342170056016619789
23557571 272 18202293472048817484
23558518 356 18188218713858773938
23559900 14 18410572937765129872
2748010 2 17764583610054655729
335352 9 18410575054640532292
34934 24 18337667615692977631
350125 39 18411702071244639896
3545911 37 18409451426977357628
4214541 1 18411420579203883732
474 4 17676776491059241436
5104073 3 18412266159791254200
559249 180 18265328417903270690
633830 44 16153429467356407012
67856867 119 18263923401379048404
69090 78 18342175570432932687
8809292 202 18335988652694578355
9709674 26 18343028756843465966

> <PUBCHEM_SHAPE_MULTIPOLES>
396.95
10.18
2.5
0.74
5.21
0.27
-0.01
0.99
0.2
-1.37
-0.51
-0.12
0.16
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
881.444

> <PUBCHEM_SHAPE_VOLUME>
216.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$