2816730
  -OEChem-05241320233D

 28 30  0     0  0  0  0  0  0999 V2000
    2.6763   -1.8295   -0.0233 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -2.0417    0.2947 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065    2.2865    0.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619    0.2548    0.1220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010   -1.8453    0.1278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3241    0.9781    0.1968 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    0.2777    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5640    0.7369   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325   -1.1002    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058    1.0590    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599   -0.3087   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -1.1507    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6137   -0.9407   -0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4577    0.4394   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703    2.1642   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9373   -0.2641   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7005    1.2843   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6580   -1.2594   -0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3020   -0.9433   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262    2.6698   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391    2.6757    0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543    2.2943   -0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511    0.2736    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3929   -1.2599   -0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2538    0.2535   -1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1274    1.4382   -0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4682    2.2558    0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4308    0.7695    0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  2  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2816730

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.08
10 0.72
11 -0.14
12 0.65
13 0.29
14 0.33
15 0.18
16 0.18
17 0.06
2 -0.37
3 -0.57
4 -0.06
5 -0.58
6 -0.51
7 -0.09
8 -0.18
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 6 acceptor
5 1 7 8 9 11 rings
6 2 4 6 12 13 14 rings
6 4 5 7 9 10 12 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>
002AFADA00000001

> <PUBCHEM_MMFF94_ENERGY>
42.806

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.493

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18411972577043610167
10411042 1 15744444492898902954
10608611 8 18410009978704770233
10616163 171 18341613741334529199
10967382 1 18338235959967015226
11132069 177 18411975866792958000
11401426 45 18341326730023076306
11471102 20 18410291367950914142
116883 192 18055923091119249262
12032990 46 18411142480108429986
13140716 1 18409444808453710882
13380535 76 18411139117012043050
13897977 150 18410009961461526085
14115302 16 18187377518881263742
14911166 2 18410859832774114966
15196674 1 18411136982354806956
15442244 35 18339360747350591306
15536298 74 18342738563462614416
16945 1 18338525118750994746
18186145 218 17968088741904122550
200 152 17917990589796037679
20645477 70 18272370875419735207
21267235 1 18411145757100073951
21452121 103 18200301256238477480
21501502 16 18410290358570380399
221490 88 18264776630411583186
2334 1 18338519758468318018
23402539 116 18343294860327058678
23402655 69 18341610382574618989
23463225 33 18409729551831981058
23559900 14 18341891901171032432
25 1 18334571309450289839
2748010 2 18338521953296826478
3312278 4 18410859862485698499
335352 9 18410575041755604396
34934 24 18410569570162792018
5104073 3 18410292557419407688
69090 78 18412822482288507023
7364860 26 18342175575097002616
7832392 63 18411696612425193495
8809292 202 18333734653815407163
9709674 26 18412549816253180574

> <PUBCHEM_SHAPE_MULTIPOLES>
336.74
8.21
2.3
0.65
0.78
0.13
0.02
0.86
0.74
0.05
-0.11
0.1
-0.06
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
709.272

> <PUBCHEM_SHAPE_VOLUME>
192.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$