5281257
  -OEChem-04262402503D

 34 36  0     0  0  0  0  0  0999 V2000
    0.5300    0.0344    0.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1644    2.3954    0.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119   -3.3550   -0.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9285    2.0490    0.2787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6159    1.0138   -1.9327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6923    1.4125    0.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579   -1.2131   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    0.0500    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614   -1.2939   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534   -2.1593   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7032    1.1661    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8182   -1.4223   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0973   -1.7350   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0874    0.9814    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3062   -0.9064    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6391   -0.2998   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8926   -0.3345   -0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296   -0.7174    1.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0359    0.4492   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9727    0.0663    1.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5759    0.6495    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8578    3.1691   -0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2394   -2.4079   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -2.7941   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7175   -0.4280   -0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759   -0.4876   -1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684   -1.1670    2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3831    0.2142    2.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8470    1.7394    0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7633    3.3601   -1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425    4.1263   -0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132    2.6553   -1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3934    1.5204   -1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9204    1.4392    1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  2  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 19  1  0  0  0  0
  5 33  1  0  0  0  0
  6 21  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  1  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 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281257

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
6
4
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.16
10 0.47
11 0.08
12 -0.15
13 -0.18
14 0.08
15 0.03
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.36
20 -0.15
21 0.08
22 0.28
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.57
33 0.45
34 0.45
4 -0.53
5 -0.53
6 -0.53
7 0.09
8 0.08
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
77

> <PUBCHEM_CONFORMER_ID>
005095E900000001

> <PUBCHEM_MMFF94_ENERGY>
75.2459

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.782

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17691973661405689342
11089746 13 17275100661427255016
11471102 20 18412824664300776350
11578080 2 14564250401050141988
11796584 16 13686029652543114612
12236239 1 17561081367958309587
12422481 6 17752182136928036796
12507557 5 18410858771774924147
12633257 1 18113888373272453226
13402501 40 18114454574843587637
13583140 156 17894627076097770787
14790565 3 17758966205291539756
14848178 96 18200306753379923856
15003188 100 18261940925984310781
15081414 286 18411144640883382836
15196674 1 18412546543540426194
1601671 61 18334859459138637460
17870717 6 13686299080569186357
1813 80 17340984286584416486
18186145 218 18270972335637408710
20157964 124 18341333289234709403
20645477 56 18113622257779469531
20645477 70 18342177722027405926
20739085 24 18336555949708628648
21033648 144 18339070583728985141
21033648 29 17749103358092637741
21033650 10 15625407677901930290
21709351 56 18412261765575843543
22122407 14 18128554678115459305
22289505 5 18264762169071886676
231179 274 18333447638351944522
23402655 69 18130785685401178294
23559900 14 18343584015143774354
335352 9 18412827989227910534
350125 39 18123475139735833947
4325135 7 18272369807049141959
4409770 3 15032633098385246255
474 4 18413390946974687731
5104073 3 18335417997659635946
57724786 102 18334868233213874453
602551 16 16298680472139089171
633830 44 17988659483616044934
8272917 22 18271811163882535694
9971528 1 17988644056589305238

> <PUBCHEM_SHAPE_MULTIPOLES>
417.53
11.03
2.79
1.09
6.3
0.42
0.07
5.02
-0.47
-2.8
0.42
1.61
0.19
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
928.778

> <PUBCHEM_SHAPE_VOLUME>
224

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$