5281605
  -OEChem-04262420403D

 30 32  0     0  0  0  0  0  0999 V2000
    0.4895    0.8121   -0.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425   -2.0081    0.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0032    0.2257   -0.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8441    2.7306   -0.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -2.9664    0.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4494   -0.6482    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683    0.6161   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175   -0.2970    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8391   -0.7881    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742   -1.8277    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789   -1.5637    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581    0.0266    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6759    1.7510   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6445    0.3488   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0644    1.6155   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711   -0.8734   -0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    1.2343    0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0318   -0.5676   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5755    1.5403    0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4841    0.6393   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5280   -2.4280    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2261    2.7386   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569   -1.8136   -0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301    1.9512    0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7391   -1.2666   -1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282    2.4791    0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5435    0.8777   -0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7823   -2.7156    0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2255   -0.7196    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7766    2.4531   -0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  2  0  0  0  0
 17 24  1  0  0  0  0
 18 20  2  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281605

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.16
10 0.47
11 -0.14
12 0.03
13 -0.15
14 0.08
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
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 0.45
29 0.45
3 -0.53
30 0.45
4 -0.53
5 -0.57
6 0.09
7 0.08
8 0.05
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
0050974500000001

> <PUBCHEM_MMFF94_ENERGY>
61.1558

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.635

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18339625833760723370
10411042 1 17689154934293066891
10493431 412 18339651032044152737
10498660 4 18336260141788150588
10608611 8 18341891939688607520
10646746 165 18410575080885102356
11132069 177 18334858328844631853
11595378 159 17603852391542973760
12107183 9 17757824533820674602
12173636 292 18409726248833195909
12236239 1 17458062672821596660
12390115 104 18270977738669597353
12403259 415 18343580750572672472
12596602 18 16732988673360091488
12916748 109 18409171012656849146
12969540 114 18263343872423999615
13081056 2 18413671309649788072
13140716 1 17902800991535753979
13544592 145 18342186518716163590
138480 1 17545882629269661010
14790565 3 18340213968627856121
15042514 8 18191874629014126987
15196674 1 18411418414835460328
15375358 24 18343866628170143918
18186145 218 18201445748657453672
200 152 16988843873781078274
20510252 161 18342459261391150849
20645477 56 18410293635825541144
20645477 70 17275114895012171254
21033648 29 18341321241081973928
21065198 57 18411699928757072498
21267235 1 18409457998129536355
21279426 13 18197219153140998262
221357 26 18131348592072967968
23175994 123 17346886662654488392
23227448 37 18341048631101767684
23366157 5 17752208288487744162
23402539 116 18340481257063149071
23557571 272 18270690869461304646
23559900 14 18271806766663900630
245318 6 16449266475846609788
3004659 81 18262808359634794550
335352 9 18266740186854781782
350125 39 18410016563359523217
351380 180 18342736330058463036
3545911 37 18341896303412348872
4028521 119 18413669093372758356
4214541 1 18411419505757393856
474 4 17603592936905293988
495365 180 17346305030241941938
4990 188 18202286866647286734
5104073 3 18335984168716716290
633830 44 18200025132084018860
69090 78 18343581863005962822
77779 3 18412263939372328044
9709674 26 18342463672808276150

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
10.5
2.4
0.66
6.54
0.36
0
-3.41
0.5
-1.92
-0.11
0.29
-0.02
0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
857.448

> <PUBCHEM_SHAPE_VOLUME>
200.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$