821383
  -OEChem-05032422183D

 36 38  0     1  0  0  0  0  0999 V2000
    1.6592    1.3018   -0.2473 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477   -2.6248   -1.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8572   -0.0948   -0.9764 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463    1.4131   -0.5028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2581    3.4895    1.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6963    0.2289   -0.2512 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4097   -0.8833    0.5109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6250    0.6382    0.4199 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8003   -2.2766    0.3634 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7212   -0.3833    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423   -2.4086    1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2249    1.9221   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7331   -1.6967    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7979   -0.6550    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8195    0.3539   -0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9239    0.7877   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4449    1.7696   -0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488    3.2431    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9094   -2.6180    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034   -1.5066   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184   -0.0322   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387   -0.6337    1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812    0.7660    1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4805   -3.0141    0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4416   -2.0955    2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7665   -3.4839    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0817    2.5320   -1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869    4.0600   -0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760    3.2981   -0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293   -3.2585   -0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8601   -2.1025    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0524   -3.2606    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276   -2.6183   -1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6989   -2.5645    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7594   -1.1729   -0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982    3.4769    1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
  2 33  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5 18  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  2  0  0  0  0
 15 17  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
821383

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.43
10 -0.12
11 0.14
12 -0.28
13 -0.28
14 -0.12
15 0.54
16 0.71
17 -0.14
18 0.42
19 0.14
2 -0.68
20 -0.3
27 0.15
3 -0.57
33 0.4
34 0.15
35 0.15
36 0.4
4 -0.57
5 -0.68
6 0.28
7 0.14
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
17

> <PUBCHEM_CONFORMER_ID>
000C888700000001

> <PUBCHEM_MMFF94_ENERGY>
47.1909

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.722

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18267870664500513920
10863032 1 18408322215503075710
10967382 1 18408603660314476552
11680986 33 17183631429644635899
13027679 85 18338523057351458393
13140716 1 18409732858914659930
14178342 30 17691108358628027424
15196674 1 18335421296073088671
15490181 8 18194691358454584602
16945 1 18265618684372068202
192875 21 18119225299745420626
19591789 44 18408608033218970579
20510252 161 18336271227209030866
20775438 99 17191746856318957039
20905425 154 18409167744229357126
21141583 151 18411980269118599041
21501502 16 17905324022755211066
22182313 1 17758096478597309695
2334 1 18337392771929429298
23402539 116 18267291054363390989
23419403 2 17107570393410255094
23557571 272 18339378460275846102
23558518 356 18051979112550200816
23559900 14 18411131451212617144
2748010 2 16750443682148452842
335352 9 18191866725783315358
350125 39 17905332831675314369
352729 6 18336549317751843378
353137 74 18263919930527988865
5262128 65 17769092341561387975
81228 2 18270127807264311888
8809292 202 18334580122448985114
9709674 26 18341052900347089950

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
5.38
3.77
0.91
2.56
1.03
0.1
-0.44
-1.45
-1.21
0.82
-0.21
0.06
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
830.309

> <PUBCHEM_SHAPE_VOLUME>
209.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$