354368
  -OEChem-09042105493D

 34 36  0     0  0  0  0  0  0999 V2000
    0.7089    1.7900    0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693   -2.0718    0.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2604    0.4473   -0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450    0.2367    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411   -0.5730    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160    0.7656    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892   -0.9077    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477    1.4921    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774   -0.0302   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123   -1.5781    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679    1.1116   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9411    0.1123   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822    2.7430   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636   -1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2619   -0.1558    1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2594   -0.1593   -1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6330   -0.4116    1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6307   -0.4150   -1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3175   -0.5411   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2024   -0.6243   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366   -2.6290    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2643    2.1576   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477    3.3427   -0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521    3.3426    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5600    2.5641   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680   -2.0555   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424   -0.0578    2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7381   -0.0639   -2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1679   -0.5098    2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1638   -0.5160   -2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3851   -0.7402   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1228   -1.2299   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1246   -1.2290    0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2014   -0.1762   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  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
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
354368

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.16
10 -0.15
11 -0.15
12 0.08
13 0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.28
21 0.15
22 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
4 -0.01
5 0.09
6 0.08
7 0.47
8 -0.06
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
6 1 4 5 6 7 8 rings
6 5 6 10 11 12 14 rings
6 9 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0005684000000001

> <PUBCHEM_MMFF94_ENERGY>
70.354

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.476

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18188201113906169728
10366900 7 18410292514844274242
11471102 20 18409728486548079996
11796584 16 16588019100055705131
12011746 2 18408885139686472406
12236239 1 17775567563712147023
12553582 1 18341321253876470376
13140716 1 18194966468331889392
13288520 33 18272089392005914525
13544653 18 18335423452320491357
13583140 156 16950279628512681515
13760787 5 18410295847385714525
13862211 1 18411133641218676622
14386348 63 18040720281328299795
15196674 1 18338798897288618756
15848702 151 17775293724654708039
16945 1 18410574019648560416
17357779 13 18334001792592282133
1813 80 18271260355933425333
19489759 90 16153425043376509703
200 152 18413384328540698325
20510252 161 18271808960875347968
20645477 70 18336259055219479503
21029758 11 18341889701388517880
21033648 29 18114727313587688605
21236236 1 18339924809875141745
21267235 1 18410581665270583062
21641784 216 18114761351525646852
21682296 61 18197222447513588302
23175994 123 18187087273877064829
23402539 116 18343861112941492981
23493267 7 17458053855475583081
23536379 177 15913333481270456982
23559900 14 17313101960172086458
23569914 152 17116331989192216095
26918003 58 18040719177416125211
2748010 2 18267018345663111044
283562 15 18338516335500839073
2871803 45 18334293141513793194
3286 77 16988553654003286817
335352 9 18410855481692689030
34797466 226 16081382850954493222
350125 39 18411703162488294432
474229 33 18410293614213866370
5104073 3 18267298730229552800
602551 16 15267051597155893815
77492 1 17703794756181510721
9709674 26 18339648837052068246

> <PUBCHEM_SHAPE_MULTIPOLES>
393.98
11.46
1.82
0.91
5.31
0.86
0
-2.84
-0.02
0.17
0
-1.2
-0.1
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
870.257

> <PUBCHEM_SHAPE_VOLUME>
212

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$