5281617
  -OEChem-04252410153D

 33 35  0     0  0  0  0  0  0999 V2000
    0.0559   -0.5915   -0.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640   -2.3225   -0.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7681    2.3843    0.1001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    3.2493    0.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3667   -0.9807   -0.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8209    0.9490    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926   -0.3395   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9293    0.4847    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8976    2.0926    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3552    0.1010    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2036    1.1460    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5434    1.7690    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465   -1.4415   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5283   -1.2489   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0554    0.0420   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.9588   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7554   -1.1224    0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6569    0.5956   -0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1022   -1.4854    0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0529   -0.6265   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7596   -3.6135   -0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    2.6074    0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6788   -2.4196   -0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1333    0.1859   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400    1.9091   -0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0379   -1.8081    0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875    1.2713   -0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052   -2.4379    0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0830    3.0695    0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1754   -3.8250    0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725   -3.7432   -1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5705   -4.3485   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8823   -0.2699   -0.4363 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 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  1  0  0  0  0
  3 29  1  0  0  0  0
  4  9  2  0  0  0  0
  5 20  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281617

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.16
10 0.03
11 0.08
12 -0.14
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.08
21 0.28
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.53
33 0.45
4 -0.57
5 -0.53
6 0.09
7 0.08
8 0.05
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
21

> <PUBCHEM_CONFORMER_ID>
0050975100000002

> <PUBCHEM_MMFF94_ENERGY>
73.1454

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.625

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18335138687367066427
10319926 262 18198603481636373058
10369192 42 17126740396417265552
10411042 1 18267021850815665583
10595046 47 18335142016536426628
10616163 171 18411700958974710862
11045515 52 18113334236729547693
11046707 91 18413671322334048041
12107183 9 17542500536218712706
12236239 1 18040157301109718628
12553582 1 18268419312476940871
12788726 201 18262795164350172761
13140716 1 18343303695207019193
13167823 11 18407759240075262590
13288520 33 18412265034040271478
138480 1 16033237062578381329
13911882 115 17846224328481681614
14790565 3 17979922609978136217
14866123 147 18411705400799115795
15042514 8 18411704275005428713
15196674 1 18410293627335930748
15250474 111 18261662689186704850
15352361 1 18338797930683983607
17349148 13 17748826311290291856
17492 89 17907294708876477311
17804303 29 18343582949463903161
18681886 176 18410572908243515386
18927931 339 18411989052353424743
19141452 34 18337675217711387981
200 152 18260548931051329794
20281475 54 18408885165387769228
21054139 6 18187363247206566514
21267235 1 18408893944337955979
221490 88 18047193235182952291
22950370 63 18338803428210376563
2297311 6 18272098175604327628
23402539 116 18409444769851694100
23557571 272 18201443557902281900
23559900 14 18341323431968767336
3004659 81 18114175363219416486
335352 9 18411135849512050365
4214541 1 18409730629889916876
465052 167 18126855017268811087
474 4 17386299791472520068
5104073 3 18342737429607170832
5486654 36 18263655111920067627
559249 180 18335135337292945866
633830 44 16660651725974842284
67856867 119 18334013930586806052
7495541 125 17988921198112689792
77779 3 18409731755408523878
7970288 3 18196648712275197511
9709674 26 18270403767771890446

> <PUBCHEM_SHAPE_MULTIPOLES>
402.82
11.17
3.06
0.66
10.63
0.35
0
5.86
0.5
-4.25
-0.05
0.22
0.03
-0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
895.418

> <PUBCHEM_SHAPE_VOLUME>
214.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$