61516
  -OEChem-09042104003D

 31 31  0     1  0  0  0  0  0999 V2000
    3.2239    0.4968    1.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584    0.4165    0.1349 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0495    0.3244    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1201   -0.7989   -0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300    0.2504   -0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.7066   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    0.0978   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523   -2.1439    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8445   -1.1728   -0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881    1.2307   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1803   -1.3139    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4239    1.0894    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9699   -0.1830    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655    1.1933    1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8664   -0.5329    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7220   -0.8235   -1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2091   -0.6918   -0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2350    1.1499   -1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4088   -0.5913   -1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122    2.5840   -0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9721    1.8413   -0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649    1.7095   -1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212   -2.1607    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3623   -2.9404   -0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -2.3830    0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803    0.5603    1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2368   -2.0594   -0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712    2.2257   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6053   -2.3045    0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0386    1.9700    0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0098   -0.2929    0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61516

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
11
7
18
13
9
12
2
5
15
17
6
16
3
14
8
4
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.15
11 -0.15
12 -0.15
13 -0.15
2 0.28
26 0.4
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
5 0.14
7 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 8 hydrophobe
6 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000F04C00000001

> <PUBCHEM_MMFF94_ENERGY>
29.9042

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 17917711249570872240
10608611 8 18412542098238887693
10799339 124 18412827958376921803
10922523 26 18341047419683528798
11132069 177 18409443696146897089
12251169 10 18411135844188532124
124424 183 17917990534204023409
12932764 1 17632573893974982500
13296908 3 18410294705013876567
14144814 61 18408041822915957405
14289901 80 18411985796910353193
14325111 11 18411420613610887085
15219456 202 18271807899817679671
15442244 35 18267026055071293944
17804303 29 18267593411492492631
17834074 16 18410578374650595967
18186145 218 18341054021042968391
190213 19 18333167275903437365
19050596 39 18409165553737747576
19107657 162 17967823785667291555
19422 9 18408609162299464523
20279233 1 17917425445145788184
20281475 54 18411701027852144359
20361792 2 16515401880506075631
20442098 301 18412259566568411966
20528008 55 18342736321547552373
20559304 39 18411139160272932948
20645477 70 18343301435684930575
22169311 21 18411410700763012415
2255824 54 17748831838828740588
23463225 33 18411421682899546831
23559900 14 18411981321601877494
3248919 1 18336536196520882332
42 15 18411702054053850947
474 4 17097784731486777548
581208 293 18409444825596805838
7364860 26 18410578418101377108
77779 3 18410017636573391348
93112 12 18409733941119668284
9709674 26 18336271222798564459

> <PUBCHEM_SHAPE_MULTIPOLES>
261.66
7.56
1.75
0.88
1.19
0.42
0.11
0.44
0.84
-0.78
-0.11
-0.5
-0.09
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
523.37

> <PUBCHEM_SHAPE_VOLUME>
155.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$