5359485
  -OEChem-04182402523D

 29 31  0     0  0  0  0  0  0999 V2000
   -0.6709    2.1186   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5435    1.8128   -0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0464    0.2273   -0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2970   -2.9083   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501    3.1417    0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860   -0.3147    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785   -0.4183    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532    0.7550    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659   -1.4095    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688    0.9547    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2663   -1.6466    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1551   -1.2273    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8515    1.1565    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171    2.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6973    0.0547   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6633   -1.7026    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078   -0.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102   -2.6154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8391   -2.0735    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2539    2.1658   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8599   -3.1287    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2724   -3.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602   -3.1280   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4935   -0.5860   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4804    1.5526   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2424    1.1800   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6350   -3.6204   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 27  1  0  0  0  0
  3 16  1  0  0  0  0
  3 28  1  0  0  0  0
  4 18  1  0  0  0  0
  4 29  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 11 18  2  0  0  0  0
 11 20  1  0  0  0  0
 12 19  2  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  2  0  0  0  0
 14 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 19 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5359485

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.23
10 0.08
11 -0.15
12 0.08
13 -0.15
14 -0.15
15 0.63
16 0.08
17 0.14
18 0.08
19 -0.15
2 -0.53
20 0.15
21 0.15
22 0.15
26 0.15
27 0.45
28 0.45
29 0.45
3 -0.53
4 -0.53
5 -0.57
8 0.09
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 donor
1 3 donor
1 4 donor
1 5 acceptor
6 1 6 7 8 10 15 rings
6 6 9 10 13 14 16 rings
6 7 8 11 12 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
147

> <PUBCHEM_CONFORMER_ID>
0051C77D00000001

> <PUBCHEM_MMFF94_ENERGY>
78.8482

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.57

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18122626046166006886
10608611 8 18409445912197047501
10616163 171 18194967571817120631
10967382 1 18410856568293079654
11132069 177 18337947999621368752
11471102 20 18410289229094163005
11578080 2 17241587452275332140
11680986 33 18336271231720360323
116883 192 18126289631999769902
12507560 14 18271242716571065111
12553582 1 18411133632496607030
13140716 1 18124029297801445344
13221675 6 18410012169322603579
138480 1 18410573977047241952
14178342 30 18124859399215884434
14790565 3 18051145704232977193
15042514 8 17400638221709701146
15196674 1 18410856606921379079
15442244 35 18340207375593690849
15536298 74 18342457040803309658
16945 1 18338516459843588421
193761 8 18122625217336895943
19591789 44 18265896848192575235
20510252 161 18127406752798300328
20645477 70 18411134719223878119
20739085 24 18120964744510576113
21267235 1 18411146804945402659
21501502 16 18267020755239815375
221490 88 18335991946802684075
2334 1 18410575046055910978
23402539 116 18198892617996137975
23463225 33 18411138004636235686
23559900 14 18412541024876534082
2748010 2 18266172842463851764
335352 9 18410856546765457119
34934 24 18340199790813314822
350125 39 18266182729468394273
5104073 3 18410856577183890459
69090 78 18411978066338725711
7364860 26 18412825823852119560
7832392 63 18340484568562152694
8809292 202 18333735744668574011
9709674 26 18338520845185221319

> <PUBCHEM_SHAPE_MULTIPOLES>
361.66
6.67
3.1
0.59
3.06
0.11
0
0.74
0
-1.7
0
0.01
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
814.559

> <PUBCHEM_SHAPE_VOLUME>
189.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$