5281628
  -OEChem-05122421303D

 34 36  0     0  0  0  0  0  0999 V2000
    0.4549    0.7481   -0.0986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0472    0.2736   -0.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5374   -1.9899   -0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8330    2.7528   -0.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334   -2.9967    0.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7760    0.7447    0.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5153   -0.6716   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9063    0.5798   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574   -0.3768    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9071   -0.7832   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670   -1.8679    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881    1.7301   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6867    0.3690   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910   -1.6335    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7045   -0.0827    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0787    1.6229   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133   -1.0061   -0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1710    1.1203    0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802   -0.7282   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5379    1.3982    0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4425    0.4739    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7285    0.3233    1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165    2.7078   -0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199   -2.5101    0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919   -1.9436   -0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4893    1.8549    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6746   -1.4543   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8924    2.3354    0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937   -2.7098    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7695    2.4958   -0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4442   -0.5281    1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8034    0.2701    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5141    1.2604    1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2532   -0.0027   -0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 29  1  0  0  0  0
  4 16  1  0  0  0  0
  4 30  1  0  0  0  0
  5 11  2  0  0  0  0
  6 21  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  2  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281628

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.16
10 0.08
11 0.47
12 -0.15
13 0.08
14 -0.14
15 0.03
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.08
22 0.28
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.53
30 0.45
34 0.45
4 -0.53
5 -0.57
6 -0.53
7 0.09
8 0.08
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 acceptor
1 6 donor
6 1 7 8 9 11 14 rings
6 15 17 18 19 20 21 rings
6 7 8 10 12 13 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
57

> <PUBCHEM_CONFORMER_ID>
0050975C00000001

> <PUBCHEM_MMFF94_ENERGY>
77.5391

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.7

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18259705622602049352
10319926 262 18339343254945866538
10411042 1 17832988626223350179
11595378 159 17531794788856985000
12107183 9 17685764732127313018
12236239 1 17385441016407421948
12390115 104 18198917928491874145
12403259 415 18343013389587747784
12596602 18 16515689974117404216
12838862 33 18336809941242554677
12916748 109 18408608041397467784
13140716 1 18192722348431523217
13402501 40 18341892991776487232
13533116 47 17774724165279660014
13540713 4 17973171626279392469
13544592 145 18342185419162415766
14341114 176 18412268315701493964
14790565 3 18410863135472856673
15042514 8 18191310575312061371
15196674 1 18338233765365178126
200 152 16917349234070751162
20510252 161 18342458149020981889
20645477 56 18410291428054004452
20645477 70 17274832307681252398
21033648 29 18340756083494289376
21236236 1 18342175622263112775
21267235 1 18408612460723571589
21279426 13 18197218053576538516
221357 26 18059852844324284632
22224240 67 18410863157727811299
23227448 37 18341047522931536150
23402539 116 18341044207016563894
23557571 272 18342463681455713238
23559900 14 18343580776758850192
3004659 81 18335987464043743646
335352 9 18410855481603070156
34797466 226 17988654016687296828
350125 39 18409733988422830813
3545911 37 18413671314329779784
4073 2 18187650245600741490
4214541 1 18411417319687547028
474229 33 18409167710270265971
495365 180 17346303930719829650
5104073 3 18116999884153043369
542803 24 17346599664344345504
59755656 215 18410577240752804470
59755656 520 18113894979243923210
9709674 26 18342179990218427334

> <PUBCHEM_SHAPE_MULTIPOLES>
417.53
12.9
2.27
0.72
8.36
0.47
-0.06
-4.24
-1
-1.64
0.06
-0.12
-0.07
0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
929.436

> <PUBCHEM_SHAPE_VOLUME>
222

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$