6082271
  -OEChem-05032422173D

 31 33  0     0  0  0  0  0  0999 V2000
    1.6359   -2.3252    0.3770 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    2.3202    0.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3962    0.0095   -2.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3859   -0.0019    0.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593   -0.0031    0.4721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640   -0.0050    0.7769 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3304   -0.6968   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293    0.6972   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734   -1.1597    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9715    1.1558    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4717   -1.4238   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4692    1.4282   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6381   -0.7012   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6367    0.7093   -0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0227   -0.0004   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3485   -0.0003   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2273    0.0047   -1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230   -0.0053    1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5604    0.0045   -1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2499   -0.0057    1.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1694   -0.0008    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4742   -2.5074   -0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4698    2.5118   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062   -0.0086    1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970    0.0034   -1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5617   -1.2324   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5593    1.2435   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7790    0.0086   -2.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908   -0.0090    2.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6883   -0.0096    2.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8492    0.0126   -2.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 19  1  0  0  0  0
  3 31  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6082271

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
11
9
2
8
6
7
3
5
10
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.54
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.05
17 -0.15
18 -0.15
19 0.09
2 -0.57
20 -0.14
21 0.54
22 0.15
23 0.15
24 0.4
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.45
4 -0.57
5 -0.1
6 -0.52
7 0.09
8 0.09
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
12

> <PUBCHEM_CONFORMER_ID>
005CCEDF00000001

> <PUBCHEM_MMFF94_ENERGY>
57.5607

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.691

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18113332007820452985
10693767 8 18130228134829128734
11287383 113 17603873324991528104
11315181 36 15482673493932313299
11471102 20 18410012143790215752
11796584 16 15123793985226456044
12107183 9 16696418671532884403
12236239 1 17704075092158490313
12616971 3 17846501461108928657
12730499 353 18040719160173335914
12916748 109 16588024606472744716
13760787 5 18342741818852580992
14386348 63 17676491644305862643
15183329 4 17917711292388787069
15475509 35 14548465644881407318
15788980 27 16559034904121550327
17834072 33 17632577158113178137
17844677 252 18259990353111333285
19489759 90 15647054872010199515
200 152 18272652333527689457
20612939 158 18412548738606525828
20645477 70 18335985277103621226
21033648 29 18040703793033668693
21033650 10 16198779906712574512
21267235 1 18342468002156058414
21641784 216 18116170912727012148
220451 1 17132121233859581335
221357 26 18409443674340167221
2297311 6 16950569870103114741
23402539 116 16558749009998298297
23557571 272 16660648418786552359
23559900 14 18261955249505109257
2871803 45 18334857186921349224
29717793 49 17632300060114441140
3004659 81 16630528457527275256
335352 9 18410582799711512390
34797466 226 16878239609649935406
351380 3 17775846809210557951
3545911 37 17822013111958986003
4340502 62 16660641874010520738
542803 24 17918276450218986291
602551 16 15267052674981655820

> <PUBCHEM_SHAPE_MULTIPOLES>
398.73
15.01
1.44
1.2
6.99
0
-0.27
-0.02
-3.03
-2.26
0.14
2.07
0
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
885.579

> <PUBCHEM_SHAPE_VOLUME>
212.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$