5281707
  -OEChem-04192415413D

 28 31  0     0  0  0  0  0  0999 V2000
    0.7057    1.3964   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776   -1.9204    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2478   -3.1990   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5353    1.4404    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7287    0.6583    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932   -0.8547   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1540    0.3549   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785   -0.5523   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763    0.5411   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570    0.8432   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3278   -0.6445   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652   -2.0862   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0766   -1.2887    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2306    1.7691   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    1.5561    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7184   -0.6252    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2950   -0.5959    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3308    0.8004    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6286    1.7983   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3676    0.6086    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686   -2.3745    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6768    2.7035   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643    2.6402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -1.5502    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2238   -1.1620    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1352    2.7604   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3818    2.4009    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0100    1.5894    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4 18  1  0  0  0  0
  4 27  1  0  0  0  0
  5 20  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 21  1  0  0  0  0
 14 19  2  0  0  0  0
 14 22  1  0  0  0  0
 15 18  2  0  0  0  0
 15 23  1  0  0  0  0
 16 20  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281707

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.28
10 0.14
11 0.08
12 0.81
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.23
20 0.08
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.45
28 0.45
3 -0.57
4 -0.53
5 -0.53
6 -0.09
7 0.09
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 3 acceptor
1 4 donor
1 5 donor
5 1 6 7 8 10 rings
6 2 6 7 9 11 12 rings
6 8 10 13 15 17 18 rings
6 9 11 14 16 19 20 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>
10

> <PUBCHEM_CONFORMER_ID>
005097AB00000001

> <PUBCHEM_MMFF94_ENERGY>
54.382

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.826

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18341047527458865048
10967382 1 18410855425794836166
11471102 20 18411417280515746844
11578080 2 13684369398544095680
12107183 9 17690279305027203944
12236239 1 17821726165436682688
12390115 104 18200611193536398401
12403259 415 18188771639311437085
12500047 106 18341046428010248474
12592029 89 18335702685097758435
13140716 1 18409726278898122803
13380535 76 18408887308956427011
138480 1 17617940231786714759
14790565 3 18411426085278558977
15042514 8 18120660385853387539
15196674 1 18410856559671645959
15536298 74 18342176635621673846
16945 1 18122344837645313606
18186145 218 18342182115915631980
19591789 44 18338234847554804246
200 152 18060414712446782285
20510252 161 18343867701331933808
20645477 56 18410011078448733960
20645477 70 18200877262401783654
21267235 1 18410864226177700331
21524375 3 18413108351037860447
23366157 5 17898297099639961266
23402539 116 18342731957386136637
23402655 69 18273494572008192300
23558518 356 17683802486182032352
23559900 14 18272371962964183094
2748010 2 18410017636605072374
293599 30 18410294726689186052
3004659 81 18335146341922279078
335352 9 18410856543325239998
34934 24 18410288155763730618
350125 39 18410294743827259977
3545911 37 18411420618074906204
4214541 1 18410855460170671616
474 4 17458913763910646764
474229 33 18410293627356984283
495365 180 17346305034368000298
5104073 3 18409730651143065290
6138700 20 18194688056153047318
633830 44 18272088232211718726
69090 78 18411979173960097214
7364860 26 18196935465818780159
9709674 26 18412550933123954142

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
9.8
2.33
0.59
0.11
1.19
0
-4.36
0
-0.13
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
880.369

> <PUBCHEM_SHAPE_VOLUME>
198.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$