5281813
  -OEChem-04252403243D

 33 36  0     0  0  0  0  0  0999 V2000
    0.7661    1.3787   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957   -2.0223   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5503    2.8509   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6375    0.4083    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752   -3.2302    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6131   -1.1548    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5852    1.6101    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6352   -0.8786   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0553    0.3067   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0087   -0.5263   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834    0.4415   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    0.8710   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1915   -0.7706   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781   -2.1368   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817    1.6448   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2328   -1.2189   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080    1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5818   -0.8017    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4253   -0.4825    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5799    1.6235    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2754    0.4079    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104    0.9143    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2862   -0.8620    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570   -2.3049   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1772    2.7106    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0576   -1.7754    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1343    2.5594    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5883    2.7231   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3343   -0.5016    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3892    2.5628    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0615   -1.4293   -0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3649   -0.6739    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0607   -1.4292    0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 28  1  0  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5 14  2  0  0  0  0
  6 19  1  0  0  0  0
  6 29  1  0  0  0  0
  7 22  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 17  2  0  0  0  0
 13 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 16 24  1  0  0  0  0
 17 22  1  0  0  0  0
 17 25  1  0  0  0  0
 18 21  1  0  0  0  0
 18 26  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  2  0  0  0  0
 20 27  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281813

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.28
11 0.05
12 0.14
13 0.08
14 0.81
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.23
20 -0.15
21 0.08
22 0.08
23 0.28
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 -0.36
5 -0.57
6 -0.53
7 -0.53
8 -0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
5 1 8 9 10 12 rings
6 10 12 16 17 19 22 rings
6 11 13 15 18 20 21 rings
6 2 8 9 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
34

> <PUBCHEM_CONFORMER_ID>
0050981500000001

> <PUBCHEM_MMFF94_ENERGY>
72.4757

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.981

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18263356040647201960
10906281 52 18263383459390962185
10967382 1 18410573967976863205
1100329 8 18194402414598603721
11963148 33 18336540599528356667
12107183 9 17689151206165528152
12236239 1 17988926669558016201
12390115 104 18129115449898059497
12403259 415 18336256877544440461
12403260 363 18410010992443808584
12592029 89 18337110068671563946
12838862 33 18338497729576132789
12916748 109 18411703179593764816
13140716 1 18338519763016571067
13533116 47 17989208127502797618
138480 1 17689997830262047778
13862211 1 18411134749541752631
14341114 176 18335145292773644552
14787075 74 18272085011355504857
14790565 3 18411987948837265553
15042514 8 18265054802790928563
15131766 46 16011014249338750780
15196674 1 18410575071788759013
15927050 60 17549544462878430733
1813 80 16950282897510360324
18681886 176 18409725175413469392
19591789 44 18338516309825902566
200 152 18202843249585377073
20028762 73 18272928336653515327
20510252 161 18343303647698556912
21267235 1 18410581668900847119
21279426 13 18267304222812235444
23366157 5 17898860036761241194
23402539 116 18343014527938229903
23559900 14 18343863342847210024
3004659 81 18335423444442674254
335352 9 18410575085576014198
34797466 226 17489595601492446444
34934 24 18338794632713167490
350125 39 18410575084769028676
3545911 37 18411138060882468524
4214541 1 18410855425853248196
474 4 17459195230365994564
474229 33 18410573989868638959
495365 180 17274531131599611034
5104073 3 18410293575353257945
5486654 2 18411704326160180933
59755656 215 18409732824497230463
6138700 20 18194405494602312734
69090 78 18412543223551766334
9709674 26 18413395341037675838

> <PUBCHEM_SHAPE_MULTIPOLES>
432.24
11.77
2.48
0.59
1.58
0.45
0
-1.1
0.01
-0.16
0
0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
988.109

> <PUBCHEM_SHAPE_VOLUME>
225.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$