13282
  -OEChem-10091910503D

 28 29  0     0  0  0  0  0  0999 V2000
   -0.0041   -1.3718   -0.1214 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382   -0.0389    0.4333 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646   -1.3107    0.5481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127   -2.5656    0.7134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215   -1.5582   -1.6118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0515    0.2686    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252   -0.3834    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796   -0.5985   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611    0.5988   -0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5696    1.4515    0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571   -0.4319    0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2256   -0.2828   -0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1402    1.5432   -1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9156    1.7671    0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361    0.5126    0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7436    0.8999   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3776    1.5001   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230   -1.5285   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    0.6752   -1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9293    2.1309    1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8626   -1.1993    1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8708   -0.9576   -1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392    2.3131   -1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3191    2.6880    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996    0.4792    1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7916    1.1457   -0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1398    2.2357   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4928   -3.4948    0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 28  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13282

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 1.51
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.15
19 0.15
2 -0.35
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.5
3 -0.35
4 -0.77
5 -0.7
6 0.08
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 acceptor
1 5 acceptor
6 6 8 10 12 14 16 rings
6 7 9 11 13 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000033E200000001

> <PUBCHEM_MMFF94_ENERGY>
26.9295

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.307

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17917994936466796673
12236239 1 18410287021654922648
122479 349 18409732884763662570
12507557 5 18113336435773674277
12633257 1 16660358216789905984
12788726 201 17977380865237912902
13583140 156 16950566622654236553
14739800 52 18127956702724987432
14897335 6 18408603682111352298
15342168 16 18187372034060502637
15775835 57 18412545405294977864
1741750 31 18410578422069192762
1813 80 10663823030553682043
18186145 218 18335986354802555575
20300324 65 18060134362645858741
204376 136 18259705601174626971
20715895 44 17759794854585253709
21033648 29 16370993122804771037
21524375 3 18412824676932386150
22485316 2 9223228541997572395
22854114 59 17531245058522380084
22950370 63 10087638221514878061
23402539 116 17917983988758383940
235170 7 15698002915978197537
23557571 272 16916778643143702455
23559900 14 17557704660085499375
351380 180 18343017800576981440
4340502 62 17676779669814504019
465052 167 9151164385682555273
474 4 18334296431421825307
4921388 177 15410601632218834757
4990 188 16128655249515171956
5104073 3 17750790133789731232
6328613 192 18261401083398286996
6333272 397 18334580135407616715
633830 44 18339362972260033215
83771 10 10159699088106830570

> <PUBCHEM_SHAPE_MULTIPOLES>
330.22
10.04
1.97
1.04
0.14
0.45
-0.17
-5.17
0.27
0.27
0.07
-0.25
0.07
-1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
688.811

> <PUBCHEM_SHAPE_VOLUME>
186.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$